Gaussian 09 GINC-KIMIK2069 CBGUSER 000221786 EM64L-G09RevD.01 1-Dec-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 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,10,12,11,6,8,5,7,9,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1/rA:34OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1;s1s4s5;s6s8;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26247.inp" -scrdir="/scratch/" chk=000221786.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 000221786 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 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 5 6 7 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 8 9 6 7 9 6 7 9 23 10 11 10 12 24 13 14 15 16 17 25 18 26 19 27 20 28 21 29 21 30 22 31 22 32 33 34 1.3799 1.4229 1.2099 1.2051 1.1965 1.5428 1.5501 1.4964 1.1292 1.4492 1.4853 1.3504 1.4714 1.093 1.4019 1.4051 1.4061 1.4062 1.397 1.0978 1.3962 1.0923 1.3959 1.0908 1.3963 1.0939 1.399 1.0897 1.3994 1.0893 1.3998 1.0897 1.3987 1.0899 1.0902 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 6 7 7 9 2 2 5 3 3 5 1 1 10 1 1 4 6 6 8 7 7 13 8 8 15 11 11 17 11 11 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 7 9 23 9 23 23 5 10 10 5 11 11 10 12 12 4 5 5 8 24 24 13 14 14 15 16 16 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 21 30 30 22 31 31 22 32 32 18 33 33 20 34 34 121.947 108.7096 115.5374 107.0791 109.8236 108.4629 106.9894 118.9378 125.474 115.5858 119.8753 124.2308 115.8736 121.9767 109.9212 128.0848 113.0459 118.6595 128.2939 123.2045 115.268 121.5211 121.9438 117.8854 120.1522 120.1594 119.8817 119.9588 119.7001 120.4117 119.8782 119.8329 119.807 120.3598 119.7695 120.2721 119.9574 119.8731 119.6093 120.5175 120.1695 119.751 120.0793 119.9831 119.9268 120.0892 120.1726 119.858 119.9694 120.0718 119.8312 120.097 120.1519 119.9419 119.9057 120.1518 119.8962 119.9519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 7 7 9 9 23 23 6 6 9 9 23 23 6 6 7 7 23 23 2 2 5 5 3 3 5 5 1 1 12 12 1 1 10 10 7 7 14 14 7 7 13 13 8 8 16 16 8 8 15 15 11 11 25 25 11 11 26 26 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 9 9 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 10 12 4 5 2 10 2 10 2 10 3 11 3 11 3 11 1 4 1 4 1 4 8 24 8 24 13 14 13 14 6 24 6 24 15 16 15 16 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 22 31 22 31 22 32 22 32 18 33 18 33 17 33 17 33 20 34 20 34 19 34 19 34 -5.8206 175.5768 174.7438 -4.984 -75.3426 104.1267 160.697 -19.8336 41.6476 -138.883 -83.3562 98.218 43.9379 -134.4879 160.5413 -17.8844 17.4475 -162.2334 -105.9283 74.3908 136.5464 -43.1345 -169.9779 10.9338 10.5923 -168.496 138.2937 -40.1363 -43.3573 138.2127 2.5565 -178.4107 -179.1126 -0.0798 152.7551 -27.3454 -25.739 154.1605 -179.0449 -0.195 -0.6498 178.2002 179.6449 -0.1739 1.1856 -178.6332 179.4391 -0.9275 -0.4603 179.1731 -179.3325 0.813 0.5672 -179.2874 -0.2221 179.6349 -179.0782 0.7788 -0.8472 179.5114 178.9706 -0.6708 0.0695 -179.9631 -179.5652 0.4023 -0.2826 179.7893 179.5707 -0.3574 0.5601 -179.6774 -179.2964 0.4661 -0.0217 -179.7842 179.6192 -0.1434 0.2161 -179.8739 -179.7514 0.1586 -0.1088 179.9812 179.8191 -0.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10253 LenP2D= 33079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00289 0.00333 0.01049 0.01229 0.01756 0.01807 0.01969 0.01999 0.02044 0.02051 0.02057 0.02082 0.02092 0.02098 0.02102 0.02104 0.02106 0.02111 0.02113 0.02119 0.02120 0.02124 0.02162 0.02206 0.02360 0.03177 0.03644 0.03773 0.05083 0.06591 0.06704 0.14937 0.15686 0.15952 0.15989 0.16000 0.16000 0.16001 0.16002 0.16006 0.16015 0.16144 0.16187 0.19593 0.21939 0.21995 0.22004 0.22028 0.22472 0.22867 0.23382 0.23664 0.24203 0.24275 0.25037 0.25376 0.25877 0.26966 0.27640 0.29555 0.30729 0.32136 0.32435 0.33890 0.34412 0.34531 0.34573 0.34771 0.34790 0.34820 0.34841 0.34851 0.34863 0.34893 0.36359 0.36930 0.39957 0.40395 0.41566 0.41746 0.41874 0.44465 0.45216 0.45327 0.45706 0.45883 0.45896 0.46195 0.46389 0.46985 0.48624 0.53090 0.79455 1.00322 1.07426 RFO step: Lambda=-3.10182009D-08. 1 2 0.00089919 0.00000042 0.00000019 0.00000005 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 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 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 2.66811 2.70327 2.39716 2.38221 2.33612 2.93636 2.97576 2.86604 2.07931 2.74308 2.81878 2.60782 2.78476 2.06175 2.68754 2.69162 2.69212 2.69072 2.66581 2.06825 2.65880 2.06899 2.65941 2.06840 2.66299 2.06517 2.67292 2.06919 2.67747 2.06961 2.67631 2.06942 2.67195 2.06926 2.07066 2.07011 2.12282 1.88368 1.98507 1.90872 1.89899 1.90651 1.87991 2.09772 2.17364 2.01051 2.08145 2.14087 2.06087 2.11691 1.95112 2.21367 2.05299 2.03353 2.19613 2.13576 2.04428 2.10280 2.14789 2.04828 2.08687 2.11225 2.09403 2.07688 2.09204 2.10385 2.08601 2.09904 2.06756 2.11658 2.10114 2.10305 2.07893 2.10039 2.07732 2.10548 2.09948 2.08878 2.09492 2.09361 2.09423 2.09534 2.09897 2.08924 2.09497 2.09943 2.08833 2.09542 2.09517 2.09390 2.09411 2.08955 2.09548 2.09816 -0.07094 3.12535 2.88142 -0.29320 -1.53648 1.55253 2.63800 -0.55618 0.53576 -2.65841 -1.56116 1.58152 0.60050 -2.54000 2.64838 -0.49213 0.59102 -2.58666 -1.50909 1.59641 2.70938 -0.46830 -2.97108 0.14257 0.22569 -2.94385 2.90252 -0.22057 -0.24020 2.91989 0.10090 -3.01183 -3.10415 0.06631 -3.09040 0.04377 0.10958 -3.03943 -3.12815 -0.04124 -0.00544 3.08146 3.14037 -0.00545 0.01660 -3.12921 3.14023 0.01091 0.00599 -3.12333 -3.13890 0.00092 -0.00458 3.13524 -0.01006 3.12703 -3.09753 0.03956 -0.01219 3.12892 3.13375 -0.00833 -0.00249 -3.13940 3.12700 -0.00992 -0.00034 3.14099 -3.14013 0.00121 0.01457 -3.13072 -3.12251 0.01539 -0.00339 -3.14128 3.13869 0.00079 -0.00249 -3.14043 3.13441 -0.00353 0.00391 -3.14135 -3.13742 0.00051 0.00003 0.00000 -0.00005 0.00001 0.00007 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00006 -0.00003 0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00009 0.00010 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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0.00001 -0.00001 0.00011 0.00000 -0.00001 -0.00011 0.00007 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00001 -0.00003 0.00001 -0.00001 -0.00009 -0.00008 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00005 0.00001 -0.00001 0.00002 0.00005 0.00007 -0.00012 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00005 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00006 -0.00005 -0.00003 0.00005 -0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00005 0.00004 -0.00007 0.00000 0.00006 -0.00006 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00007 0.00003 0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00004 0.00004 -0.00006 -0.00007 0.00005 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00001 0.00000 -0.00006 -0.00007 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 2.66818 2.70322 2.39709 2.38219 2.33621 2.93639 2.97563 2.86608 2.07933 2.74316 2.81891 2.60777 2.78470 2.06178 2.68747 2.69163 2.69209 2.69072 2.66584 2.06823 2.65879 2.06898 2.65941 2.06842 2.66299 2.06517 2.67289 2.06919 2.67748 2.06962 2.67631 2.06942 2.67196 2.06927 2.07066 2.07011 2.12277 1.88378 1.98515 1.90869 1.89895 1.90644 1.87988 2.09777 2.17358 2.01053 2.08148 2.14081 2.06089 2.11696 1.95118 2.21357 2.05293 2.03371 2.19601 2.13581 2.04418 2.10285 2.14800 2.04818 2.08686 2.11214 2.09410 2.07692 2.09205 2.10395 2.08590 2.09905 2.06754 2.11659 2.10112 2.10300 2.07900 2.10036 2.07734 2.10548 2.09949 2.08875 2.09494 2.09360 2.09422 2.09537 2.09897 2.08924 2.09497 2.09943 2.08833 2.09543 2.09516 2.09390 2.09412 2.08956 2.09547 2.09816 -0.07111 3.12515 2.88197 -0.29270 -1.53608 1.55305 2.63833 -0.55572 0.53612 -2.65793 -1.56163 1.58105 0.60016 -2.54035 2.64793 -0.49259 0.59041 -2.58734 -1.50985 1.59560 2.70875 -0.46899 -2.97105 0.14247 0.22559 -2.94408 2.90377 -0.21943 -0.23894 2.92104 0.10086 -3.01174 -3.10416 0.06642 -3.08991 0.04438 0.11005 -3.03885 -3.12824 -0.04135 -0.00542 3.08147 3.14046 -0.00539 0.01658 -3.12927 3.14031 0.01106 0.00595 -3.12329 -3.13896 0.00085 -0.00452 3.13528 -0.01008 3.12701 -3.09753 0.03956 -0.01219 3.12892 3.13379 -0.00829 -0.00248 -3.13940 3.12694 -0.00998 -0.00038 3.14095 -3.14016 0.00118 0.01457 -3.13073 -3.12250 0.01538 -0.00338 -3.14126 3.13870 0.00082 -0.00249 -3.14045 3.13441 -0.00354 0.00392 -3.14131 -3.13741 0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.003291 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.807670e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 5 5 5 6 7 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 8 9 6 7 9 6 7 9 23 10 11 10 12 24 13 14 15 16 17 25 18 26 19 27 20 28 21 29 21 30 22 31 22 32 33 34 1.4119 1.4305 1.2685 1.2606 1.2362 1.5539 1.5747 1.5166 1.1003 1.4516 1.4916 1.38 1.4736 1.091 1.4222 1.4243 1.4246 1.4239 1.4107 1.0945 1.407 1.0949 1.4073 1.0946 1.4092 1.0928 1.4144 1.095 1.4169 1.0952 1.4162 1.0951 1.4139 1.095 1.0957 1.0955 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 6 7 7 9 2 2 5 3 3 5 1 1 10 1 1 4 6 6 8 7 7 13 8 8 15 11 11 17 11 11 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 7 9 23 9 23 23 5 10 10 5 11 11 10 12 12 4 5 5 8 24 24 13 14 14 15 16 16 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 21 30 30 22 31 31 22 32 32 18 33 33 20 34 34 121.6288 107.927 113.7364 109.3615 108.8041 109.235 107.7112 120.1905 124.5403 115.194 119.258 122.6627 118.0792 121.2903 111.7909 126.8338 117.6276 116.5126 125.8293 122.3702 117.1288 120.4815 123.065 117.3579 119.5686 121.0231 119.9793 118.9963 119.8651 120.5416 119.5197 120.2661 118.4622 121.2713 120.3866 120.4957 119.114 120.3432 119.0216 120.6351 120.2911 119.6785 120.0299 119.9549 119.9907 120.0544 120.2621 119.7045 120.0329 120.2886 119.6528 120.0586 120.0445 119.9717 119.9834 119.7221 120.062 120.2156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 7 7 9 9 23 23 6 6 9 9 23 23 6 6 7 7 23 23 2 2 5 5 3 3 5 5 1 1 12 12 1 1 10 10 7 7 14 14 7 7 13 13 8 8 16 16 8 8 15 15 11 11 25 25 11 11 26 26 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 9 9 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 10 12 4 5 2 10 2 10 2 10 3 11 3 11 3 11 1 4 1 4 1 4 8 24 8 24 13 14 13 14 6 24 6 24 15 16 15 16 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 22 31 22 31 22 32 22 32 18 33 18 33 17 33 17 33 20 34 20 34 19 34 19 -4.0643 179.0691 165.093 -16.7992 -88.0337 88.9535 151.1461 -31.8667 30.697 -152.3158 -89.4479 90.6143 34.4063 -145.5314 151.7407 -28.197 33.8629 -148.2049 -86.4644 91.4677 155.2363 -26.8316 -170.2303 8.1685 12.9313 -168.6699 166.3022 -12.6379 -13.7624 167.2975 5.7814 -172.5649 -177.8544 3.7992 -177.0671 2.5078 6.2786 -174.1465 -179.2296 -2.3629 -0.3119 176.5548 179.9298 -0.312 0.951 -179.2908 179.9222 0.6253 0.3432 -178.9536 -179.8457 0.0525 -0.2622 179.6359 -0.5763 179.1656 -177.4752 2.2667 -0.6982 179.2741 179.5506 -0.4772 -0.1427 -179.8746 179.1638 -0.5681 -0.0195 179.9655 -179.916 0.0691 0.8346 -179.3771 -178.9064 0.8819 -0.1941 -179.9824 179.8336 0.0454 -0.1429 -179.9333 179.5882 -0.2022 0.2239 -179.986 -179.7611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,10,12,11,6,8,5,7,9,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1/rA:34OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1;s1s4s5;s6s8;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.074036 0.000000 3.454767 3.850833 0.000000 2.188418 4.705926 3.444078 0.000000 2.511263 2.377039 2.390773 2.426928 0.000000 2.875530 1.209875 3.141811 3.706310 1.542788 0.000000 3.463974 3.063106 1.205086 3.147775 1.550052 2.513372 0.000000 1.379850 3.577285 3.766483 3.467317 2.876277 2.463146 3.808347 0.000000 1.422910 3.651588 2.831794 1.196479 1.496440 2.571007 2.493038 2.450809 0.000000 2.387674 2.366240 3.649019 4.027688 2.532106 1.449214 3.450727 1.350365 2.851055 0.000000 4.847807 3.499604 2.381612 4.144730 2.572573 3.425247 1.485294 5.188448 3.704768 4.638461 0.000000 2.335102 4.895937 4.888591 4.511709 4.328975 3.864257 5.146728 1.471433 3.693341 2.537683 6.573792 0.000000 5.549414 3.080438 3.551918 4.991275 3.062290 3.480804 2.524833 5.692108 4.441321 4.869592 1.401899 7.128538 0.000000 5.763203 4.901519 2.932167 4.737307 3.743903 4.765667 2.476423 6.272457 4.579055 5.883930 1.405119 7.586877 2.432811 0.000000 3.602442 5.305632 6.000733 5.772347 5.304593 4.490787 6.187672 2.494248 4.886141 3.056934 7.542503 1.406122 7.913747 8.657819 0.000000 2.709368 6.042272 5.203665 4.623092 5.036975 4.919774 5.671121 2.490838 4.089607 3.738823 7.150650 1.406209 7.914155 7.973912 2.435045 0.000000 6.906108 4.297929 4.736992 6.145609 4.410670 4.839807 3.796499 7.086863 5.731913 6.241871 2.420253 8.525304 1.397005 2.799883 9.293330 9.299906 0.000000 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-22.8554 25.4093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,10,12,11,6,8,5,7,9,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1/rA:34OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1;s1s4s5;s6s8;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.146457 0.000000 3.110090 4.144907 0.000000 2.283575 4.703439 3.565812 0.000000 2.506695 2.450728 2.451372 2.454280 0.000000 2.893127 1.268524 3.238524 3.696471 1.553856 0.000000 3.273494 3.240022 1.260609 3.294538 1.574704 2.529917 0.000000 1.411901 3.649235 3.418918 3.566545 2.876470 2.481214 3.579667 0.000000 1.430507 3.694449 2.801074 1.236224 1.516643 2.571364 2.513869 2.481565 0.000000 2.433471 2.409207 3.513922 4.085524 2.538078 1.451577 3.309830 1.379999 2.880328 0.000000 4.733728 3.606382 2.417382 4.407918 2.629802 3.398526 1.491632 4.970609 3.815449 4.451157 0.000000 2.389519 4.955310 4.430794 4.662029 4.329716 3.876788 4.863944 1.473633 3.745417 2.552309 6.274025 0.000000 5.467792 3.256321 3.700642 4.975500 3.030964 3.520489 2.561714 5.611893 4.422478 4.832419 1.422185 7.008940 0.000000 5.695658 4.934773 2.845317 5.363158 3.911108 4.699944 2.491270 5.968168 4.883070 5.579818 1.424343 7.132125 2.459790 0.000000 3.724210 5.342879 5.308812 5.995057 5.289713 4.487964 5.732265 2.522902 4.985104 3.040045 7.022432 1.424606 7.682093 7.846169 0.000000 2.710931 6.150687 4.999487 4.742760 5.094655 4.983503 5.589169 2.509170 4.131898 3.811324 7.066505 1.423866 7.918857 7.825960 2.454280 0.000000 6.866778 4.412184 4.861104 6.258664 4.437062 4.862392 3.840847 6.996196 5.798638 6.166831 2.451677 8.372158 1.410688 2.827566 8.981919 9.296822 0.000000 7.046891 5.763206 4.248639 6.564249 5.076007 5.773270 3.794481 7.284686 6.152581 6.768989 2.455289 8.476056 2.835437 1.406975 9.124950 9.217227 2.452528 0.000000 4.843536 6.739583 6.467057 7.109639 6.637074 5.893095 7.020043 3.810666 6.196780 4.445348 8.330076 2.457279 9.052837 9.066018 1.407299 2.826870 10.343194 10.357408 0.000000 4.119317 7.396213 6.216983 6.095565 6.484579 6.279171 6.905034 3.802923 5.537109 5.004448 8.368182 2.457745 9.255325 9.049301 2.826507 1.409194 10.618280 10.439314 2.447567 0.000000 7.553232 5.548620 5.083450 6.950725 5.289352 5.842012 4.322675 7.731271 6.539706 7.021536 2.832369 9.028397 2.450220 2.444957 9.637623 9.879842 1.414447 1.416854 10.942853 11.157175 0.000000 5.006933 7.654523 6.866131 7.158209 7.153807 6.667328 7.535888 4.315231 6.433035 5.265349 8.936639 2.841640 9.767570 9.616704 2.448483 2.448451 11.097944 10.967027 1.416241 1.413936 11.648983 0.000000 3.372508 2.618848 3.289537 2.618991 1.100326 2.181477 2.198194 3.851006 2.127506 3.413488 2.714264 5.313498 2.681284 4.061273 6.275127 6.034189 4.001636 5.026261 7.631587 7.436917 5.002980 8.143141 0.000000 3.420687 2.673192 4.341984 5.165392 3.523066 2.177557 4.170323 2.149939 3.968715 1.091033 5.157213 2.827876 5.427705 6.239591 2.772285 4.226562 6.669967 7.347801 4.129994 5.217262 7.537079 5.184426 4.321070 0.000000 5.168024 2.462805 4.045407 4.721667 2.679135 2.927489 2.809407 5.241208 4.121688 4.347229 2.191445 6.680510 1.094471 3.455940 7.334468 7.648323 2.170113 3.929081 8.734520 9.000444 3.437518 9.487957 2.156402 4.910063 0.000000 5.544512 5.503198 2.497132 5.367273 4.205616 5.051864 2.656433 5.866750 4.910508 5.695525 2.171147 6.879458 3.442255 1.094860 7.617369 7.442105 3.922155 2.185761 8.740895 8.589474 3.446362 9.186756 4.559906 6.381346 4.349548 0.000000 4.133151 4.781807 5.337971 6.321870 5.194985 4.135829 5.615101 2.758166 5.201975 2.740580 6.761456 2.193208 7.291261 7.621070 1.094552 3.452489 8.528267 8.815185 2.162742 3.920887 9.224495 3.433870 6.140764 2.117952 6.909910 7.501993 0.000000 2.313153 6.248096 4.760776 3.982494 4.809382 5.017832 5.331079 2.709465 3.609952 4.086382 6.821715 2.175200 7.704970 7.566923 3.441115 1.092838 9.085787 8.966981 3.919661 2.179362 9.649307 3.442245 5.668101 4.729645 7.464814 7.168541 4.353413 0.000000 7.561734 4.673508 5.826141 6.898866 5.070629 5.341027 4.729454 7.641582 6.462495 6.705493 3.442896 9.044766 2.172239 3.922444 9.607358 10.024078 1.094970 3.444769 10.990506 11.356961 2.179403 11.801921 4.491234 7.132404 2.492398 5.016986 9.088839 9.832528 0.000000 7.850179 6.802440 4.905377 7.381152 6.040510 6.763577 4.663173 8.108245 7.017191 7.670651 3.447897 9.218240 3.930621 2.172440 9.848913 9.894898 3.444821 1.095192 11.019928 11.061491 2.182017 11.587260 6.045828 8.234977 5.024227 2.522792 9.568574 9.637540 4.349583 0.000000 5.830187 7.256038 7.252762 8.105860 7.439261 6.545824 7.780517 4.690202 7.137925 5.106710 9.010254 3.447417 9.678480 9.723749 2.169571 3.921950 10.917787 10.961642 1.095088 3.440773 11.513565 2.181148 8.425118 4.586407 9.351988 9.422596 2.482520 5.014730 11.529021 11.609434 0.000000 4.738282 8.313822 6.853476 6.473208 7.195474 7.154081 7.595192 4.678141 6.098126 5.954196 9.072490 3.447385 10.012302 9.696179 3.921511 2.170650 11.376693 11.098928 3.441243 1.095007 11.873142 2.179282 8.108846 6.251170 9.788745 9.172342 5.015874 2.507843 12.142827 11.679801 4.347749 0.000000 8.645987 6.479054 6.155347 7.985159 6.357838 6.868310 5.418300 8.812030 7.613870 8.064024 3.928104 10.106413 3.441527 3.437089 10.680629 10.971342 2.179419 2.181712 11.982124 12.242239 1.095746 12.713651 6.012538 8.533666 4.339136 4.354272 10.230641 10.743852 2.509874 2.512949 12.521743 12.960821 0.000000 6.070404 8.718916 7.878137 8.181456 8.245803 7.752799 8.595125 5.410685 7.499851 6.341102 9.989455 3.937095 10.842379 10.622470 3.439865 3.441125 12.162763 11.969076 2.181764 2.181336 12.684565 1.095456 9.236046 6.201863 10.574966 10.148999 4.334569 4.348899 12.874419 12.553030 2.513085 2.513703 13.743454 0.000000 0.6932886 0.1334763 0.1315781 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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10327 LenP2D= 33211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.87D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -992.303925590354 -992.408558644929 -0.104633054575 -992.537953457130 -0.129394812201 -991.831473695400 0.706479761730 -992.663632615531 -0.832158920131 -992.708163468004 -0.044530852473 -992.715294415649 -0.007130947644 -992.715795866498 -0.000501450849 -992.715838454576 -0.000042588079 -992.715849650343 -0.000011195767 -992.715845442470 0.000004207873 -992.715852320515 -0.000006878045 -992.715848379006 0.000003941509 -992.715852646233 -0.000004267226 -992.715852838443 -0.000000192211 -992.715852839218 -0.000000000775 -992.715852839316 -0.000000000097 -992.715852839348 -0.000000000033 -992.715852839 18 9.892494445927e+02 -5.558341387097e+03 1.955275655140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. 4.91086939e-01 5.46327262e-01 7.96772464e-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 8 8 8 8 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 0.000956328 -0.005236188 0.003187843 -0.042109822 0.075250309 -0.002237750 0.031216120 -0.037844629 0.062589956 -0.028482037 -0.056398147 -0.031931964 -0.009181004 0.007798598 -0.023893603 0.041859211 -0.063807898 -0.001210108 -0.028658348 0.028961676 -0.051994268 0.019605558 -0.010307719 0.003042631 0.019359580 0.032625901 0.018513828 -0.007744099 0.027313223 0.007123792 0.004350833 -0.003248070 0.003479926 -0.010704711 0.007916125 -0.001496099 0.006330578 0.011958790 -0.009638524 0.001737117 -0.008983862 0.007207505 -0.001209309 0.008211013 0.000731225 -0.005697943 -0.011174445 -0.001054509 -0.002812467 0.008461217 -0.002712410 -0.005588688 -0.007757463 0.003469227 0.005152389 0.009643897 -0.000121238 0.001813987 -0.009510559 0.002070754 -0.011906153 0.002027536 -0.000817009 0.011878419 -0.001251321 0.003117256 0.007969151 -0.002943829 0.012496547 0.002466546 -0.001570202 0.000013850 -0.000706392 -0.002123523 0.000220926 0.001654912 -0.001459336 0.000568534 -0.000815091 0.002454776 -0.001379021 -0.000097489 0.000648672 -0.000242843 -0.001182047 0.003400875 -0.001074593 -0.002588657 -0.003006538 0.000933176 0.002379839 0.002912198 -0.000296844 0.001092675 -0.003087937 0.000971142 -0.003811776 0.000471633 -0.000365622 0.003472789 -0.000344773 0.000728288 0.075250309 0.018462002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.740152726128 -992.740174998118 -0.000022271990 -992.740174487028 0.000000511091 -992.740175105602 -0.000000618574 -992.740175153947 -0.000000048345 -992.740175170286 -0.000000016340 -992.740175171378 -0.000000001091 -992.740175171401 -0.000000000023 -992.740175171434 -0.000000000033 -992.740175171 9 9.879660069535e+02 -5.538488590153e+03 1.946211973404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.841078 -18.790811 -18.778595 -18.769594 -10.062123 -10.019331 -10.016151 -10.011150 -9.954590 -9.947090 -9.938331 -9.933701 -9.931091 -9.930301 -9.929958 -9.929144 -9.927659 -9.927115 -9.926625 -9.926400 -9.925453 -9.925180 -1.042344 -0.977791 -0.977152 -0.962753 -0.805392 -0.798344 -0.761512 -0.748217 -0.710862 -0.698670 -0.695577 -0.691266 -0.636464 -0.595184 -0.585144 -0.565811 -0.559486 -0.545672 -0.526468 -0.499054 -0.494110 -0.485835 -0.468674 -0.450375 -0.444389 -0.423166 -0.419647 -0.415707 -0.410940 -0.406323 -0.399113 -0.394693 -0.393696 -0.390258 -0.382096 -0.376002 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1.17440 0.81396 0.75659 0.57759 0.91753 0.82852 0.85912 0.04370 0.15525 0.20368 1.17441 0.81400 0.75666 0.55854 0.91677 0.83651 0.84690 0.07690 0.20598 0.16561 1.17438 0.81400 0.75327 0.56383 0.90280 0.91224 0.79486 0.09099 0.17138 0.17911 1.17440 0.81400 0.75497 0.56843 0.89778 0.91249 0.79486 0.05974 0.15393 0.20768 1.17441 0.81410 0.75465 0.53666 0.90706 0.84449 0.85583 0.04248 0.19648 0.13009 1.17441 0.81414 0.75550 0.53351 0.91134 0.83216 0.86368 0.02931 0.13992 0.17120 1.17441 0.81411 0.75487 0.53235 0.89175 0.91110 0.80412 0.05162 0.08649 0.21552 1.17441 0.81413 0.75564 0.53307 0.89585 0.91777 0.79301 0.05036 0.12643 0.16123 1.17446 0.81412 0.76073 0.53444 0.93225 0.81725 0.83947 0.15126 0.11402 0.07944 1.17445 0.81413 0.75965 0.53637 0.91274 0.89233 0.78710 0.15973 0.00427 0.18588 0.50477 0.18811 0.50836 0.23571 0.51141 0.21138 0.51032 0.21411 0.51715 0.25267 0.51054 0.20450 0.51482 0.24837 0.51483 0.24828 0.51499 0.24957 0.51479 0.24808 0.51494 0.24851 0.51484 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 O O O O 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 -0.257483 -0.210504 -0.185031 -0.144858 -0.500583 0.219794 0.111500 0.308214 0.146127 -0.413541 0.319517 0.317176 -0.330350 -0.352270 -0.356861 -0.338288 -0.256239 -0.225170 -0.236331 -0.221893 -0.217434 -0.226639 0.307118 0.255932 0.277205 0.275568 0.230177 0.284964 0.236815 0.236885 0.235441 0.237131 0.236555 0.237356 0.00000 2.90038459e-01 5.99039609e-01 8.10641944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7372 1.5226 2.0604 2.6659 -81.8233 -133.6930 -130.9583 0.2250 3.5798 -2.5107 33.6682 -18.2015 -15.4668 0.2250 3.5798 -2.5107 -30.8588 -22.6267 136.0780 21.7427 0.8552 98.5654 -21.8740 10.6217 71.0534 24.4389 -7554.4182 -1146.0819 -1116.7601 -67.2224 34.4052 210.0872 6.9165 -134.5115 -60.9427 -1603.3884 -1685.2420 -420.7677 -32.5959 -29.0608 95.6092 0 -992.7401752 7.701E-9 2.083E-5 25.0315149,-13.5323388,-11.4991761,0.1672566,2.6615021,-1.866622 C01 [X(C18H12O4)] 0.2900385 0.5990396 0.8106419 @ 0.000010234 -0.000032694 -0.000029269 0.000029623 -0.000035363 0.000015880 -0.000007181 -0.000010685 0.000002620 -0.000014573 -0.000050676 -0.000045516 -0.000033593 -0.000034503 0.000029853 -0.000027241 0.000072380 0.000001980 0.000053825 0.000001228 -0.000049314 -0.000001041 0.000028010 0.000018573 0.000011373 0.000089178 0.000052044 0.000028782 -0.000021116 0.000008962 -0.000045759 0.000031000 -0.000011943 -0.000009637 0.000003651 0.000006551 0.000029647 -0.000027269 0.000010927 0.000001966 -0.000005244 0.000004632 -0.000002260 0.000001562 -0.000002261 0.000005519 -0.000000085 -0.000009249 -0.000016714 -0.000000645 0.000012853 0.000002458 -0.000005608 -0.000002154 -0.000001117 -0.000007669 0.000003210 -0.000000769 -0.000001410 -0.000005134 0.000001627 0.000002986 -0.000006078 -0.000000158 -0.000004027 -0.000000966 -0.000000451 0.000012334 -0.000004340 0.000001398 0.000010941 0.000005708 -0.000010783 0.000008033 0.000003984 0.000000608 -0.000005358 -0.000006689 -0.000010348 -0.000001089 0.000003921 0.000001439 0.000001361 -0.000007948 0.000002471 0.000004370 0.000004821 0.000001336 -0.000010106 -0.000003181 -0.000000004 -0.000005945 0.000005397 -0.000001050 -0.000001484 -0.000007431 0.000000176 -0.000002185 0.000001927 0.000000198 -0.000003875 -0.000002371 280.19019999999983 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,10,12,11,6,8,5,7,9,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1/rA:34OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1;s1s4s5;s6s8;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000221786 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,10,12,11,6,8,5,7,9,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1/rA:34OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1;s1s4s5;s6s8;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27131.inp" -scrdir="/scratch/" chk=000221786-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 000221786 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 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000046 0.094878 0.028104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.981133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.5704541838 244 576 244 76 76 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 34 34 34 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,10,12,11,6,8,5,7,9,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1/rA:34OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1;s1s4s5;s6s8;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.146457 0.000000 3.110090 4.144906 0.000000 2.283575 4.703440 3.565812 0.000000 2.506695 2.450729 2.451372 2.454280 0.000000 2.893127 1.268525 3.238524 3.696471 1.553857 0.000000 3.273494 3.240022 1.260609 3.294538 1.574704 2.529917 0.000000 1.411900 3.649235 3.418917 3.566544 2.876469 2.481213 3.579667 0.000000 1.430506 3.694449 2.801074 1.236224 1.516643 2.571364 2.513869 2.481564 0.000000 2.433470 2.409208 3.513922 4.085524 2.538078 1.451577 3.309831 1.379998 2.880328 0.000000 4.733729 3.606382 2.417382 4.407919 2.629802 3.398526 1.491632 4.970609 3.815449 4.451157 0.000000 2.389519 4.955310 4.430794 4.662029 4.329716 3.876787 4.863944 1.473634 3.745417 2.552307 6.274025 0.000000 5.467792 3.256321 3.700641 4.975500 3.030964 3.520489 2.561714 5.611893 4.422478 4.832420 1.422184 7.008940 0.000000 5.695658 4.934773 2.845317 5.363158 3.911108 4.699944 2.491270 5.968168 4.883070 5.579819 1.424343 7.132125 2.459790 0.000000 3.724209 5.342879 5.308811 5.995057 5.289713 4.487964 5.732265 2.522902 4.985103 3.040044 7.022432 1.424605 7.682093 7.846169 0.000000 2.710932 6.150687 4.999487 4.742760 5.094655 4.983503 5.589169 2.509170 4.131898 3.811323 7.066506 1.423867 7.918858 7.825961 2.454280 0.000000 6.866779 4.412184 4.861104 6.258664 4.437062 4.862393 3.840848 6.996196 5.798639 6.166831 2.451677 8.372158 1.410688 2.827566 8.981919 9.296822 0.000000 7.046891 5.763206 4.248639 6.564250 5.076007 5.773270 3.794481 7.284686 6.152581 6.768989 2.455288 8.476056 2.835437 1.406975 9.124949 9.217227 2.452529 0.000000 4.843536 6.739584 6.467057 7.109639 6.637074 5.893095 7.020043 3.810667 6.196780 4.445348 8.330077 2.457280 9.052837 9.066019 1.407299 2.826870 10.343195 10.357408 0.000000 4.119317 7.396214 6.216983 6.095565 6.484580 6.279171 6.905035 3.802924 5.537109 5.004448 8.368182 2.457746 9.255325 9.049301 2.826508 1.409194 10.618281 10.439314 2.447567 0.000000 7.553232 5.548620 5.083449 6.950725 5.289352 5.842012 4.322674 7.731270 6.539705 7.021537 2.832368 9.028396 2.450219 2.444956 9.637622 9.879842 1.414447 1.416853 10.942854 11.157175 0.000000 5.006933 7.654523 6.866131 7.158209 7.153807 6.667327 7.535888 4.315231 6.433035 5.265348 8.936639 2.841640 9.767570 9.616705 2.448483 2.448451 11.097944 10.967027 1.416240 1.413936 11.648983 0.000000 3.372508 2.618848 3.289537 2.618991 1.100326 2.181477 2.198194 3.851006 2.127507 3.413489 2.714264 5.313498 2.681284 4.061273 6.275127 6.034189 4.001636 5.026261 7.631588 7.436917 5.002980 8.143141 0.000000 3.420686 2.673191 4.341983 5.165391 3.523065 2.177556 4.170323 2.149939 3.968714 1.091033 5.157212 2.827875 5.427705 6.239591 2.772285 4.226562 6.669967 7.347800 4.129995 5.217262 7.537079 5.184425 4.321069 0.000000 5.168025 2.462805 4.045407 4.721668 2.679136 2.927490 2.809407 5.241208 4.121689 4.347230 2.191445 6.680510 1.094471 3.455940 7.334468 7.648323 2.170113 3.929080 8.734521 9.000445 3.437518 9.487957 2.156402 4.910063 0.000000 5.544512 5.503198 2.497132 5.367273 4.205615 5.051864 2.656432 5.866750 4.910508 5.695524 2.171147 6.879458 3.442254 1.094860 7.617369 7.442105 3.922155 2.185761 8.740895 8.589474 3.446362 9.186756 4.559906 6.381345 4.349548 0.000000 4.133150 4.781807 5.337971 6.321870 5.194985 4.135829 5.615102 2.758166 5.201975 2.740580 6.761456 2.193207 7.291261 7.621070 1.094552 3.452489 8.528267 8.815185 2.162743 3.920888 9.224495 3.433869 6.140764 2.117953 6.909910 7.501993 0.000000 2.313153 6.248097 4.760776 3.982494 4.809382 5.017832 5.331079 2.709465 3.609952 4.086381 6.821716 2.175201 7.704970 7.566923 3.441115 1.092838 9.085788 8.966981 3.919660 2.179362 9.649307 3.442245 5.668101 4.729645 7.464815 7.168541 4.353413 0.000000 7.561733 4.673507 5.826140 6.898865 5.070629 5.341027 4.729453 7.641581 6.462494 6.705493 3.442896 9.044766 2.172239 3.922444 9.607358 10.024078 1.094969 3.444768 10.990506 11.356961 2.179402 11.801921 4.491234 7.132403 2.492397 5.016985 9.088839 9.832528 0.000000 7.850180 6.802441 4.905378 7.381153 6.040511 6.763578 4.663173 8.108245 7.017192 7.670651 3.447898 9.218240 3.930621 2.172441 9.848914 9.894899 3.444822 1.095193 11.019929 11.061492 2.182017 11.587261 6.045828 8.234977 5.024228 2.522792 9.568575 9.637541 4.349583 0.000000 5.830186 7.256038 7.252762 8.105859 7.439260 6.545824 7.780517 4.690202 7.137925 5.106709 9.010254 3.447416 9.678479 9.723748 2.169570 3.921950 10.917786 10.961642 1.095088 3.440773 11.513564 2.181148 8.425117 4.586407 9.351988 9.422595 2.482520 5.014730 11.529020 11.609434 0.000000 4.738283 8.313823 6.853477 6.473209 7.195474 7.154082 7.595192 4.678142 6.098127 5.954196 9.072491 3.447386 10.012302 9.696179 3.921511 2.170650 11.376694 11.098928 3.441242 1.095007 11.873142 2.179281 8.108847 6.251170 9.788746 9.172342 5.015874 2.507843 12.142827 11.679801 4.347749 0.000000 8.645987 6.479053 6.155346 7.985158 6.357838 6.868310 5.418299 8.812030 7.613870 8.064024 3.928103 10.106413 3.441527 3.437088 10.680628 10.971341 2.179419 2.181711 11.982124 12.242239 1.095745 12.713650 6.012537 8.533666 4.339135 4.354271 10.230641 10.743852 2.509874 2.512948 12.521742 12.960820 0.000000 6.070403 8.718916 7.878136 8.181456 8.245803 7.752799 8.595125 5.410685 7.499850 6.341101 9.989455 3.937095 10.842378 10.622470 3.439865 3.441125 12.162763 11.969075 2.181763 2.181336 12.684565 1.095455 9.236046 6.201862 10.574966 10.148999 4.334568 4.348899 12.874419 12.553030 2.513085 2.513703 13.743453 0.000000 C18H12O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,19,20,17,18,15,16,13,14,10,12,11,6,8,5,7,9,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.1,20.1,21.1/rA:34OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s1;s1s4s5;s6s8;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s19s20;s5;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6932886 0.1334763 0.1315781 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= 12246 NPrTT= 64044 LenC2= 10327 LenP2D= 33211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.87D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 230 230 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -992.327402727934 -992.409200990894 -0.081798262960 -992.520561346888 -0.111360355994 -990.392104440414 2.128456906474 -992.439689534607 -2.047585094193 -992.474947911774 -0.035258377167 -992.717677677796 -0.242729766022 -992.736254276266 -0.018576598470 -992.739320633270 -0.003066357004 -992.740017818363 -0.000697185093 -992.740080416979 -0.000062598616 -992.740089788443 -0.000009371465 -992.740216798285 -0.000127009842 -992.740220569216 -0.000003770931 -992.740217567240 0.000003001976 -992.740221482224 -0.000003914984 -992.740221618702 -0.000000136478 -992.740221628974 -0.000000010272 -992.740221629660 -0.000000000687 -992.740221629705 -0.000000000045 -992.740221629697 0.000000000008 -992.740221630 21 9.879657362664e+02 -5.538488195596e+03 1.946211783516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 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= 730000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.02D+03 1.98D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.92D+02 2.38D+00. 102 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 9.36D-01 1.10D-01. 102 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 7.27D-04 2.89D-03. 90 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.76D-07 2.92D-05. 19 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.80D-11 3.75D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.62D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.774 -21.535 172.752 -30.452 11.936 149.269 646.433 -110.659 411.866 -121.672 66.302 323.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3784.800S Fri Dec 1 14:01:07 2017 -18.84108 -18.79081 -18.77860 -18.76959 -10.06213 -10.01934 -10.01615 -10.01115 -9.95459 -9.94709 -9.93835 -9.93370 -9.93109 -9.93031 -9.92996 -9.92914 -9.92767 -9.92712 -9.92662 -9.92641 -9.92546 -9.92519 -1.04234 -0.97779 -0.97715 -0.96275 -0.80539 -0.79835 -0.76151 -0.74821 -0.71087 -0.69867 -0.69558 -0.69127 -0.63646 -0.59519 -0.58514 -0.56582 -0.55949 -0.54567 -0.52647 -0.49905 -0.49411 -0.48584 -0.46868 -0.45038 -0.44439 -0.42317 -0.41965 -0.41571 -0.41094 -0.40632 -0.39912 -0.39469 -0.39370 -0.39026 -0.38210 -0.37600 -0.36622 -0.35810 -0.34655 -0.33711 -0.33402 -0.33358 -0.33011 -0.32660 -0.31681 -0.31439 -0.26758 -0.25931 -0.24896 -0.24874 -0.24594 -0.23132 -0.22871 -0.22124 -0.13127 -0.11253 -0.07452 -0.05889 -0.05554 -0.04721 -0.01906 0.01197 0.04314 0.07589 0.08464 0.08684 0.09128 0.09490 0.10418 0.11519 0.11656 0.11909 0.12152 0.12701 0.13187 0.14343 0.14902 0.15305 0.16653 0.17767 0.18350 0.18811 0.18971 0.19349 0.19887 0.20391 0.22387 0.22830 0.23833 0.24286 0.24830 0.25465 0.25763 0.26458 0.27186 0.27516 0.28232 0.28923 0.29494 0.29972 0.30917 0.31202 0.31664 0.32339 0.32679 0.33781 0.34099 0.34443 0.34904 0.35518 0.35788 0.36188 0.36434 0.37079 0.37512 0.37980 0.38505 0.38629 0.38885 0.39297 0.39954 0.40396 0.40976 0.41615 0.42046 0.42438 0.43411 0.44121 0.45312 0.46065 0.46457 0.47196 0.48391 0.49072 0.49539 0.50336 0.51049 0.52365 0.53710 0.55094 0.56237 0.57113 0.57748 0.59236 0.60131 0.60916 0.62812 0.64020 0.64790 0.65711 0.68105 0.68427 0.69943 0.70885 0.71996 0.75008 0.76035 0.78326 0.79146 0.79553 0.81840 0.83894 0.85312 0.86853 0.87420 0.88693 0.89482 0.90127 0.90927 0.92268 0.93770 0.94637 0.96057 0.96436 0.97413 0.99128 1.00685 1.02664 1.03634 1.05676 1.06165 1.09913 1.11669 1.13504 1.17938 1.18596 1.21280 1.21386 1.24681 1.27067 1.29359 1.31666 1.35572 1.40090 1.47801 1.48115 1.63098 1.67283 1.72425 1.77291 22.23655 22.32831 22.43814 22.45072 22.48237 22.50649 22.53408 22.53620 22.58379 22.58693 22.61254 22.65367 22.66264 22.66870 22.67796 22.71557 22.75745 22.75960 41.49474 41.50993 41.54317 41.55126 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 O O O O 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 -0.257410 -0.210530 -0.184964 -0.144848 -0.500825 0.220008 0.111547 0.308060 0.146246 -0.413526 0.319216 0.317166 -0.330254 -0.352132 -0.356860 -0.338262 -0.256212 -0.225142 -0.236354 -0.221854 -0.217423 -0.226686 0.307125 0.255921 0.277177 0.275534 0.230174 0.284923 0.236816 0.236879 0.235437 0.237123 0.236553 0.237377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.257410 -0.210530 -0.184964 -0.144848 -0.193700 0.220008 0.111547 0.308060 0.146246 -0.157605 0.319216 0.317166 -0.053077 -0.076598 -0.126686 -0.053339 -0.019396 0.011737 -0.000918 0.015269 0.019130 0.010691 0.00000 -2.84453746e-01 -8.22349828e-01 5.85730776e-01 3.58773728e+02 -2.15352061e+01 1.72751694e+02 -3.04522697e+01 1.19364663e+01 1.49268844e+02 -2.7581 -0.0010 -0.0007 -0.0002 1.6478 5.5613 19.8366 22.7823 33.1302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5971 22.6883 33.1168 52.1746 86.9428 111.5868 126.6722 134.7659 140.5734 159.3946 179.5964 214.9754 284.9453 290.3198 353.1000 388.3312 396.3944 400.5943 422.8049 443.8737 452.0274 474.8713 491.7142 554.5937 594.8189 610.0260 612.6190 615.1300 646.0043 649.5829 679.9403 689.2836 693.2770 711.1857 784.6187 788.6331 805.7978 826.6047 852.6363 857.6202 865.6370 874.6042 915.0103 938.7334 943.9341 952.1028 986.7177 987.8815 989.0834 991.7550 994.1830 1009.3974 1009.9879 1028.4739 1031.4347 1086.6458 1091.0270 1093.2338 1164.9176 1175.9021 1177.8308 1197.9081 1198.6441 1217.0460 1252.8867 1266.5172 1288.2026 1291.1595 1329.9867 1330.4656 1388.8790 1389.4021 1436.9117 1439.5006 1479.9428 1481.7559 1568.4330 1573.3736 1584.7118 1594.5018 1605.7189 1610.2709 1612.6907 1699.8231 3094.2531 3133.0719 3134.3530 3144.4804 3144.5036 3154.2366 3156.5899 3163.6188 3169.0545 3172.8148 3185.0458 3193.0398 4.0052 6.2772 7.7593 4.1527 8.2947 7.9056 5.9416 7.2111 6.3660 7.6231 6.1846 5.5258 8.2165 7.8159 6.1130 8.7049 2.7930 2.8183 4.4735 4.4701 7.4981 6.7029 7.1212 7.6283 7.0942 5.3438 6.2991 6.4618 7.2714 3.8921 6.5664 1.8592 1.9176 2.7166 1.8708 2.0822 6.0004 2.0862 1.5069 1.2765 2.5050 4.7942 4.9170 3.8672 1.4389 1.7176 2.8014 4.7726 1.5095 5.6884 1.8703 1.3444 1.3516 2.1347 2.0551 4.0023 1.6566 1.7961 1.4401 1.0671 1.0569 1.1286 1.1556 3.4224 1.6550 2.5906 1.5978 3.1900 1.4040 1.3599 8.2323 8.3233 2.2842 2.3407 2.1588 2.2497 7.7771 7.6107 6.3746 6.8278 7.3694 6.2643 6.1179 12.2079 1.0846 1.0857 1.0855 1.0885 1.0888 1.0929 1.0942 1.0964 1.0989 1.1014 1.0966 1.0917 0.0009 0.0019 0.0050 0.0067 0.0369 0.0580 0.0562 0.0772 0.0741 0.1141 0.1175 0.1505 0.3931 0.3881 0.4491 0.7734 0.2586 0.2665 0.4712 0.5189 0.9027 0.8906 1.0144 1.3824 1.4788 1.1717 1.3929 1.4406 1.7879 0.9676 1.7886 0.5204 0.5430 0.8095 0.6786 0.7630 2.2955 0.8398 0.6454 0.5532 1.1059 2.1607 2.4255 2.0079 0.7554 0.9174 1.6070 2.7442 0.8701 3.2964 1.0892 0.8070 0.8123 1.3304 1.2881 2.7844 1.1618 1.2648 1.1514 0.8694 0.8639 0.9542 0.9783 2.9868 1.5306 2.4484 1.5622 3.1333 1.4633 1.4182 9.3562 9.4668 2.7787 2.8577 2.7858 2.9102 11.2719 11.1005 9.4320 10.2278 11.1949 9.5702 9.3746 20.7826 6.1182 6.2791 6.2829 6.3413 6.3433 6.4064 6.4235 6.4650 6.5021 6.5325 6.5543 6.5581 0.2884 2.1278 2.4393 0.2280 1.6218 0.8081 0.8614 0.5854 0.2182 5.4814 0.6315 0.9038 1.4289 9.2706 2.5608 4.6128 0.0926 0.4809 9.4367 9.4931 4.7646 1.7188 12.2952 2.1374 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