Gaussian 09 GINC-KIMIK2030 CBGUSER 000051146 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,14,10,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1;s7;s8;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10755.inp" -scrdir="/scratch/" chk=000051146.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051146 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 3 10 14 40 4 5 6 7 15 16 8 17 18 9 19 20 11 21 22 12 23 24 13 25 26 14 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4362 1.4158 1.4224 0.9723 1.5514 1.547 1.5499 1.5345 1.0957 1.0975 1.5347 1.0978 1.0969 1.5305 1.0996 1.0943 1.5223 1.0946 1.095 1.522 1.0946 1.0939 1.522 1.0941 1.0953 1.5166 1.0914 1.0903 1.0946 1.0946 1.0945 1.0948 1.0948 1.0945 1.0947 1.0947 1.0945 1.0948 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 14 1 1 1 4 4 5 3 3 3 7 7 15 3 3 3 8 8 17 3 3 3 9 9 19 4 4 4 11 11 21 5 5 5 12 12 23 6 6 6 13 13 25 1 1 1 14 14 27 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 2 2 2 10 10 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 40 4 5 6 5 6 6 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 10 38 39 38 39 39 110.9786 107.0363 108.0006 107.0323 106.5571 111.1906 110.2908 113.4647 114.9029 111.8354 109.0167 109.397 108.226 102.6981 114.6242 109.3832 109.9097 109.3171 109.7691 103.2218 115.517 106.9007 113.7341 106.7895 110.3662 102.3606 111.2251 110.4543 110.7464 108.1679 108.7271 107.3981 111.2867 110.4675 110.963 108.5756 107.7634 107.6564 111.1961 110.9185 110.2906 107.6425 109.1926 107.4844 109.0399 112.5985 113.5887 105.7085 104.6089 110.6638 110.9972 110.9887 110.2397 108.3673 108.0939 108.0489 110.9969 110.9674 110.2734 108.3314 108.0904 108.0765 110.9757 111.0662 110.2353 108.3501 108.0494 108.0565 109.0435 107.7712 108.832 110.656 110.9992 109.4612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 40 40 40 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 10 10 10 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 5 6 14 27 28 10 38 39 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 38 39 2 38 39 2 38 39 -59.9945 -179.7997 58.4956 179.9977 63.005 -63.7812 179.9099 59.7436 -58.874 -57.154 68.3299 -178.8045 59.9942 -174.522 -61.6563 -173.2322 -47.7484 65.1173 177.742 54.5797 -58.0828 60.0053 -63.157 -175.8195 -65.0069 171.8308 59.1683 63.0193 -178.3241 -66.115 179.9971 -61.3463 50.8628 -54.5086 64.148 176.357 176.3686 -63.5084 55.3429 49.6273 169.7502 -71.3984 -61.5523 58.5707 177.422 -179.2925 60.0213 -59.2988 -56.0947 -176.781 63.8989 56.4578 -64.2285 176.4514 175.8805 56.1293 -62.8339 57.1624 -62.5888 178.448 -53.3561 -173.1073 67.9296 59.6563 -60.9242 179.3969 -61.811 177.6084 57.9296 -178.141 61.2785 -58.4004 60.3244 -60.1962 -179.9177 -177.8834 61.596 -58.1255 -61.546 177.9335 58.2119 60.2861 -60.3103 179.9543 -178.0336 61.37 -58.3653 -61.6399 177.7637 58.0283 -60.8774 57.4949 179.2368 60.4108 178.7831 -59.475 177.2911 -64.3366 57.4054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 8759 LenP2D= 28405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.59D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00290 0.00309 0.00342 0.00385 0.00463 0.00472 0.00475 0.00490 0.00592 0.00698 0.01081 0.01692 0.03217 0.03398 0.03502 0.03628 0.03642 0.03721 0.04559 0.04632 0.04762 0.04855 0.04866 0.04893 0.04907 0.05005 0.05533 0.05535 0.05542 0.05567 0.05578 0.05595 0.05823 0.05990 0.06157 0.07281 0.08226 0.08266 0.08292 0.08659 0.08839 0.09037 0.09331 0.11205 0.11742 0.12050 0.12171 0.12224 0.12372 0.12656 0.12853 0.13056 0.14250 0.15885 0.15998 0.16000 0.16004 0.16009 0.16014 0.16016 0.16028 0.16061 0.16706 0.17577 0.19168 0.21424 0.21892 0.22044 0.22224 0.22799 0.23248 0.23845 0.25122 0.27790 0.28877 0.29067 0.29431 0.30046 0.30094 0.30201 0.30561 0.30965 0.33121 0.33568 0.33856 0.34012 0.34024 0.34107 0.34190 0.34242 0.34267 0.34270 0.34273 0.34277 0.34281 0.34282 0.34291 0.34296 0.34301 0.34318 0.34346 0.34377 0.34457 0.34565 0.34570 0.34755 0.35059 0.35316 0.36681 0.43263 0.44238 0.49326 0.53403 RFO step: Lambda=-9.88121194D-08. 1 2 0.00084852 0.00000038 0.00000030 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 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.84108 2.77809 2.77029 1.87887 2.94136 2.92980 2.93912 2.91861 2.09763 2.09517 2.91984 2.09179 2.09067 2.91928 2.09531 2.09768 2.91862 2.09303 2.09227 2.91887 2.09427 2.09400 2.91763 2.09309 2.09267 2.89746 2.09487 2.09862 2.09154 2.09117 2.08869 2.09066 2.09053 2.08895 2.09143 2.09152 2.08902 2.09857 2.08463 2.06030 1.84073 1.93229 1.76793 1.91354 1.96866 1.90779 1.96966 2.02739 1.90288 1.88162 1.89913 1.90633 1.83710 2.02332 1.88812 1.88101 1.90702 1.91000 1.84611 2.01955 1.89313 1.89110 1.91223 1.89967 1.83966 1.95462 1.91991 1.91238 1.90422 1.91089 1.85935 1.95094 1.92205 1.92218 1.90469 1.90276 1.85878 1.95770 1.91855 1.90437 1.90530 1.92080 1.85428 1.82349 1.93814 1.94628 1.91902 1.93078 1.90520 1.94210 1.93856 1.94197 1.87834 1.88150 1.87849 1.93702 1.93785 1.94542 1.87683 1.88188 1.88206 1.93875 1.94113 1.94401 1.87641 1.88030 1.88027 1.93060 1.93324 1.85376 1.90962 1.93144 1.90460 -1.05739 3.13380 1.04888 2.95355 0.88555 -1.24349 0.85646 -1.26405 2.95318 -0.92278 1.22970 -3.06771 1.04437 -3.08634 -1.10057 -3.03246 -0.87998 1.10580 -3.13278 1.00227 -0.98634 1.08446 -1.06367 -3.05228 -1.08840 3.04665 1.05804 1.01204 -3.11483 -1.12611 3.13310 -0.99377 0.99495 -0.94429 1.21202 -3.08244 3.09164 -1.07081 0.96766 0.93721 3.05794 -1.18676 -1.05959 1.06114 3.09962 3.11150 0.99116 -1.05371 -1.03350 3.12935 1.08448 0.98035 -1.13999 3.09832 -2.97901 1.18092 -0.84600 1.15789 -0.96535 -2.99228 -0.84541 -2.96865 1.28760 1.04181 -1.05044 3.14038 -1.08792 3.10301 1.01065 -3.11654 1.07438 -1.01797 1.03407 -1.05245 3.13201 -3.11878 1.07789 -1.02085 -1.09510 3.10157 1.00284 1.05829 -1.03101 -3.12874 -3.09408 1.09980 -0.99793 -1.06535 3.12853 1.03080 -1.00581 1.12857 -3.05538 1.07516 -3.07364 -0.97440 -3.10238 -0.96800 1.13124 -0.00005 0.00008 0.00000 -0.00006 -0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 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-0.00017 -0.00017 -0.00019 -0.00006 -0.00004 -0.00004 -0.00007 -0.00006 -0.00006 -0.00015 -0.00014 -0.00014 0.00012 0.00004 0.00017 0.00042 0.00034 0.00047 0.00040 0.00032 0.00045 -0.00017 0.00016 -0.00003 -0.00014 -0.00007 -0.00010 0.00009 -0.00008 0.00005 0.00004 0.00002 0.00009 0.00004 -0.00004 0.00004 0.00004 0.00014 0.00001 0.00002 0.00009 0.00000 0.00002 0.00011 -0.00003 0.00001 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00010 0.00020 0.00021 0.00001 0.00008 -0.00007 -0.00012 -0.00007 0.00003 0.00006 0.00003 -0.00011 0.00010 -0.00012 0.00010 0.00002 0.00007 0.00001 -0.00013 -0.00009 0.00011 0.00004 -0.00014 0.00000 -0.00010 0.00010 -0.00011 0.00009 -0.00001 0.00009 0.00001 -0.00006 -0.00008 0.00000 0.00008 0.00002 0.00001 -0.00003 -0.00005 0.00002 0.00011 0.00004 -0.00006 -0.00006 0.00009 0.00013 -0.00032 0.00039 -0.00027 -0.00002 -0.00006 -0.00006 0.00003 -0.00001 0.00005 0.00006 -0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00029 -0.00012 -0.00002 -0.00017 -0.00003 0.00005 -0.00007 -0.00008 -0.00004 0.00014 -0.00044 -0.00029 0.00076 0.00086 0.00087 0.00073 0.00065 0.00056 0.00082 0.00074 0.00065 0.00057 0.00050 0.00040 0.00076 0.00066 0.00071 0.00055 0.00045 0.00050 0.00083 0.00073 0.00078 -0.00019 -0.00008 -0.00002 0.00004 0.00015 0.00021 -0.00020 -0.00010 -0.00004 0.00024 0.00033 0.00031 0.00023 0.00033 0.00030 0.00037 0.00047 0.00044 0.00047 0.00049 0.00048 0.00058 0.00060 0.00059 0.00041 0.00043 0.00042 -0.00075 -0.00078 -0.00078 -0.00087 -0.00091 -0.00091 -0.00094 -0.00097 -0.00097 0.00038 0.00048 0.00042 0.00028 0.00038 0.00032 0.00030 0.00040 0.00034 -0.00017 -0.00015 -0.00019 -0.00021 -0.00019 -0.00022 -0.00022 -0.00021 -0.00024 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 -0.00016 -0.00016 -0.00016 -0.00070 -0.00077 -0.00083 -0.00029 -0.00036 -0.00043 -0.00023 -0.00030 -0.00036 2.84090 2.77826 2.77026 1.87873 2.94129 2.92969 2.93921 2.91853 2.09769 2.09520 2.91986 2.09188 2.09071 2.91924 2.09535 2.09772 2.91876 2.09304 2.09229 2.91896 2.09427 2.09401 2.91773 2.09306 2.09269 2.89751 2.09484 2.09864 2.09155 2.09118 2.08869 2.09066 2.09055 2.08894 2.09143 2.09151 2.08904 2.09858 2.08462 2.06040 1.84093 1.93250 1.76794 1.91362 1.96859 1.90766 1.96959 2.02741 1.90294 1.88165 1.89902 1.90643 1.83699 2.02342 1.88814 1.88109 1.90703 1.90987 1.84603 2.01966 1.89317 1.89095 1.91222 1.89957 1.83977 1.95451 1.92000 1.91237 1.90431 1.91090 1.85929 1.95087 1.92205 1.92226 1.90471 1.90277 1.85876 1.95765 1.91857 1.90448 1.90534 1.92074 1.85422 1.82358 1.93827 1.94596 1.91941 1.93051 1.90518 1.94204 1.93849 1.94200 1.87833 1.88155 1.87855 1.93697 1.93784 1.94541 1.87685 1.88191 1.88210 1.93875 1.94115 1.94400 1.87640 1.88031 1.88027 1.93089 1.93312 1.85374 1.90945 1.93142 1.90466 -1.05746 3.13372 1.04884 2.95369 0.88510 -1.24378 0.85721 -1.26319 2.95405 -0.92205 1.23035 -3.06715 1.04518 -3.08560 -1.09992 -3.03188 -0.87948 1.10620 -3.13202 1.00293 -0.98562 1.08501 -1.06322 -3.05178 -1.08757 3.04738 1.05883 1.01185 -3.11491 -1.12613 3.13314 -0.99362 0.99516 -0.94449 1.21192 -3.08248 3.09188 -1.07048 0.96797 0.93744 3.05827 -1.18647 -1.05922 1.06161 3.10006 3.11197 0.99166 -1.05323 -1.03292 3.12996 1.08507 0.98075 -1.13956 3.09874 -2.97976 1.18015 -0.84678 1.15702 -0.96626 -2.99319 -0.84635 -2.96962 1.28664 1.04219 -1.04997 3.14080 -1.08763 3.10339 1.01098 -3.11624 1.07478 -1.01763 1.03390 -1.05260 3.13182 -3.11899 1.07770 -1.02107 -1.09533 3.10136 1.00260 1.05820 -1.03111 -3.12883 -3.09415 1.09973 -0.99800 -1.06550 3.12837 1.03065 -1.00651 1.12780 -3.05621 1.07487 -3.07400 -0.97483 -3.10261 -0.96830 1.13088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.003158 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495444e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 3 10 14 40 4 5 6 7 15 16 8 17 18 9 19 20 11 21 22 12 23 24 13 25 26 14 27 28 29 30 31 32 33 34 35 36 37 38 39 1.5034 1.4701 1.466 0.9943 1.5565 1.5504 1.5553 1.5445 1.11 1.1087 1.5451 1.1069 1.1063 1.5448 1.1088 1.11 1.5445 1.1076 1.1072 1.5446 1.1082 1.1081 1.5439 1.1076 1.1074 1.5333 1.1086 1.1105 1.1068 1.1066 1.1053 1.1063 1.1063 1.1054 1.1067 1.1068 1.1055 1.1105 1.1031 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 14 1 1 1 4 4 5 3 3 3 7 7 15 3 3 3 8 8 17 3 3 3 9 9 19 4 4 4 11 11 21 5 5 5 12 12 23 6 6 6 13 13 25 1 1 1 14 14 27 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 2 2 2 10 10 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 40 4 5 6 5 6 6 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 10 38 39 38 39 39 118.0467 105.4659 110.7123 101.295 109.6375 112.7961 109.3083 112.8532 116.1606 109.0272 107.8089 108.8121 109.2245 105.2583 115.9279 108.181 107.7742 109.2641 109.4352 105.7745 115.7117 108.4685 108.3519 109.5625 108.843 105.405 111.9915 110.0026 109.5714 109.1039 109.4862 106.5327 111.7808 110.1254 110.1328 109.1306 109.0201 106.5004 112.1682 109.9248 109.1126 109.1659 110.0536 106.2424 104.4782 111.0473 111.5137 109.9517 110.6255 109.1599 111.274 111.071 111.2666 107.6209 107.8023 107.6293 110.983 111.0308 111.4646 107.5343 107.824 107.8342 111.0821 111.2188 111.3836 107.5103 107.7331 107.7315 110.6153 110.7664 106.2126 109.4132 110.6635 109.1258 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 10 3 3 3 40 40 40 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 27 27 27 28 28 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 10 10 10 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 5 6 14 27 28 10 38 39 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 38 39 2 38 39 2 38 -60.5838 179.5533 60.0965 169.226 50.738 -71.2465 49.0713 -72.4244 169.2048 -52.8712 70.4566 -175.7667 59.8377 -176.8344 -63.0577 -173.747 -50.4192 63.3575 -179.4951 57.4259 -56.5129 62.135 -60.944 -174.8828 -62.361 174.5601 60.6213 57.9856 -178.4667 -64.5216 179.5135 -56.9389 57.0062 -54.1038 69.4438 -176.6111 177.1379 -61.353 55.4431 53.6981 175.2073 -67.9966 -60.7102 60.7989 177.595 178.2758 56.7895 -60.3732 -59.215 179.2986 62.136 56.1698 -65.3166 177.5208 -170.6849 67.662 -48.4723 66.3423 -55.3108 -171.4451 -48.4383 -170.0914 73.7743 59.6916 -60.1861 179.9307 -62.333 177.7893 57.9061 -178.5648 61.5576 -58.3256 59.2477 -60.3009 179.4507 -178.6932 61.7583 -58.4901 -62.7448 177.7067 57.4582 60.6358 -59.0727 -179.2638 -177.2778 63.0138 -57.1773 -61.0398 179.2517 59.0606 -57.6289 64.6622 -175.0603 61.6024 -176.1065 -55.829 -177.7532 -55.4621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,14,10,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1;s7;s8;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.795308 0.000000 1.436250 4.117680 0.000000 2.418001 4.383328 1.551381 0.000000 2.399525 4.964796 1.547018 2.556389 0.000000 2.394509 4.984538 1.549889 2.544918 2.589378 0.000000 2.952555 4.139914 2.601230 1.534517 3.099911 3.943258 0.000000 3.802449 6.399678 2.593693 3.093307 1.534740 3.186223 3.719270 0.000000 2.988988 5.467946 2.605420 3.948625 3.102784 1.530481 5.198009 3.771478 0.000000 1.415768 2.393982 2.350149 2.800424 3.686209 2.754868 3.426964 4.936252 3.467846 0.000000 4.326094 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5.251664 4.881168 2.825212 6.741193 4.959589 2.201288 5.363244 7.740246 6.020199 1.106783 6.640782 5.221725 5.163915 5.961617 4.675786 2.677091 3.016299 7.059558 7.064076 4.065754 5.529231 2.550888 3.113702 5.779570 4.664643 7.727344 7.741583 8.764548 6.941258 5.838318 6.404527 1.785201 0.000000 5.068876 7.423470 4.811640 6.056807 5.222169 3.528695 7.406051 5.640180 2.202363 5.334177 8.602570 6.487745 1.105459 6.300550 6.077985 6.227979 6.216646 4.665156 3.856152 3.748415 7.680547 7.497807 4.915094 6.428508 2.515100 2.540535 6.035769 4.537143 8.773130 8.621413 9.543730 7.325918 6.039673 7.042112 1.786672 1.786691 0.000000 2.645682 2.129966 4.118365 4.979215 4.783212 4.656826 5.174487 6.306236 4.606644 2.171646 6.403692 7.160134 5.584072 1.110513 4.966942 6.009326 4.746221 4.512583 5.748517 4.562072 5.599973 4.356090 6.626105 6.791227 5.214011 3.653337 3.092233 2.490663 7.263859 6.349210 6.819236 7.162912 7.019677 8.217881 5.378601 6.544798 5.920619 0.000000 3.356114 2.066163 4.672048 5.029334 5.701625 5.192503 5.100167 7.156276 5.536784 2.182098 5.976393 8.218495 6.345318 1.103137 4.684275 6.112596 5.627299 5.727206 6.217900 4.756340 5.802750 4.196608 7.470857 7.405906 6.335203 4.769315 2.497347 2.566326 6.927763 5.642477 6.352067 8.198879 8.270250 9.223464 5.883003 7.210658 6.867098 1.803582 0.000000 2.256176 0.994253 3.489953 3.864071 3.870659 4.732810 3.389033 5.330624 5.236671 2.516578 4.598964 6.096497 6.568491 1.978630 4.169499 4.900956 3.336814 4.041246 5.614781 4.867458 3.628586 2.426392 5.998064 5.544424 5.609622 4.609064 2.870698 3.542436 5.525171 4.813631 4.773048 5.803065 6.253044 7.136234 6.563798 7.295058 7.132807 2.431156 2.862237 0.000000 0.5606628 0.4655670 0.3322942 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= 189 189 189 189 189 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 8734 LenP2D= 28286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.00D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -622.007079331909 -622.126931061716 -0.119851729807 -622.424493001369 -0.297561939653 -622.431489994997 -0.006996993627 -622.436824239112 -0.005334244115 -622.436910013124 -0.000085774012 -622.436919512824 -0.000009499701 -622.436897211052 0.000022301772 -622.436897827928 -0.000000616876 -622.436897818258 0.000000009670 -622.436897882498 -0.000000064240 -622.436897885141 -0.000000002643 -622.436897885457 -0.000000000315 -622.436897885451 0.000000000006 -622.436897885461 -0.000000000010 -622.436897885 15 6.201236072225e+02 -3.496894138101e+03 1.230992832975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 939524096 MDV= 767739915 LenX= 767739915 LenY= 767702610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78221984e-01 6.65244253e-01 4.38032472e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007807528 0.004160065 -0.027496574 0.005653652 -0.029884997 -0.006265760 -0.010644816 -0.004788042 0.018409941 -0.011690135 -0.008031895 0.001344581 0.004159381 0.002294734 0.002637984 -0.028200568 -0.011873932 0.002250779 0.001056387 0.002957774 0.002583735 0.002809898 0.001786163 -0.004721092 0.004078903 0.000464239 0.003064716 0.038614323 0.014334362 -0.011630066 0.001379448 -0.003582429 0.000288786 -0.004397886 -0.001175968 -0.000905656 -0.000756312 0.004591183 -0.000281879 -0.009076036 0.007811157 -0.003238523 0.005574770 0.005094715 0.003019825 -0.007547263 -0.002705148 0.002079510 0.005531831 -0.005160217 0.000131336 -0.002227190 0.007302533 -0.001232249 -0.007008697 -0.003260276 0.003806791 0.008151465 0.000807876 0.001609100 -0.005033996 -0.001436210 -0.006366077 0.003089043 0.004852393 -0.006078793 -0.002716189 0.005415468 0.006277864 0.003659939 -0.003967520 0.006632535 -0.002920641 -0.004490497 -0.006514892 0.005288578 0.001093524 -0.006301764 0.000791964 -0.006466043 0.009236889 -0.006041546 0.006351936 0.009387165 -0.004678906 -0.003523072 0.005516988 0.004998735 0.002255947 0.005496343 0.003984270 -0.006453098 -0.001376761 0.002613387 -0.004738950 -0.004816334 -0.002454054 0.004339895 -0.005561774 -0.006914201 -0.003599519 0.000873756 0.003957872 0.003594169 0.005952758 -0.005458707 -0.001921187 0.004780724 -0.003174173 0.006885100 -0.002044782 -0.007524585 0.012549304 -0.001671088 0.002163820 0.008865077 0.012587341 0.013100707 -0.000748615 -0.011465385 0.038614323 0.008155672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.468668485650 -622.468692803139 -0.000024317490 -622.468691992632 0.000000810507 -622.468693123260 -0.000001130628 -622.468693131654 -0.000000008394 -622.468693135160 -0.000000003505 -622.468693135246 -0.000000000087 -622.468693135234 0.000000000012 -622.468693135 8 6.191210549799e+02 -3.469661418559e+03 1.217665306612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 939524096 MDV= 767739915 LenX= 767739915 LenY= 767702610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85937 0.93468 0.95491 1.03067 1.25252 1.12610 0.25777 0.41275 0.38353 1.13237 0.85950 0.94702 0.90793 1.12407 1.04378 1.26587 0.37988 0.31137 0.47805 1.17457 0.81381 0.74337 0.51438 0.75620 0.85992 0.85629 -0.07369 -0.05324 -0.05504 1.17429 0.81415 0.72134 0.65128 0.90429 0.87437 0.88361 0.17852 0.08740 0.16074 1.17428 0.81413 0.72072 0.67960 0.87367 0.91761 0.87609 0.10383 0.18517 0.15767 1.17429 0.81415 0.72156 0.65419 0.90429 0.87504 0.88316 0.17793 0.08014 0.16749 1.17428 0.81424 0.72140 0.61973 0.90447 0.87019 0.88399 0.17016 0.08603 0.13659 1.17429 0.81429 0.72325 0.61332 0.86899 0.90585 0.88064 0.10184 0.17876 0.12875 1.17428 0.81426 0.72180 0.61838 0.91424 0.85879 0.88553 0.17883 0.07751 0.13647 1.17440 0.81419 0.74621 0.60224 0.79763 0.91461 0.87955 0.04648 0.17674 0.11588 1.17426 0.81435 0.72412 0.69126 0.91188 0.89557 0.89158 0.21515 0.19088 0.18797 1.17426 0.81435 0.72422 0.69225 0.90436 0.91396 0.88116 0.20272 0.22477 0.16293 1.17426 0.81435 0.72373 0.69363 0.91138 0.89070 0.89703 0.22242 0.17878 0.19653 1.17441 0.81422 0.74362 0.61429 0.91989 0.78082 0.88552 0.16283 0.07817 0.15825 0.51383 0.29578 0.51296 0.28071 0.51346 0.27441 0.51362 0.26311 0.51294 0.27879 0.51441 0.29090 0.51570 0.27784 0.51296 0.26196 0.51577 0.27562 0.51568 0.27674 0.51565 0.27535 0.51258 0.26338 0.51467 0.27758 0.51422 0.29770 0.51109 0.28295 0.51089 0.27997 0.51108 0.26758 0.51073 0.27686 0.51077 0.27714 0.51120 0.27191 0.51104 0.28246 0.51097 0.27946 0.51118 0.26924 0.51287 0.28915 0.51510 0.27837 0.48029 0.16744 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.344660 -0.449820 0.463427 -0.449992 -0.502753 -0.452251 -0.381081 -0.389971 -0.380073 -0.267927 -0.697034 -0.694978 -0.702794 -0.332012 0.190390 0.206331 0.212128 0.223267 0.208266 0.194689 0.206465 0.225079 0.208604 0.207573 0.208998 0.224040 0.207747 0.188079 0.205965 0.209133 0.221343 0.212404 0.212092 0.216895 0.206505 0.209568 0.219585 0.197980 0.206532 0.352263 0.00000 -9.74359395e-01 2.22153500e-01 7.23199287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4766 0.5647 1.8382 3.1355 -100.4802 -86.9304 -92.0249 3.7148 6.2338 1.1776 -7.3350 6.2148 1.1202 3.7148 6.2338 1.1776 -45.9722 5.3324 -10.5631 13.0064 13.0547 24.3998 -2.9658 -0.3927 -8.9004 4.7926 -2628.4175 -2066.6198 -789.8529 103.2100 72.3404 72.4237 -27.9505 -29.7925 -20.5840 -712.3619 -570.3261 -478.9132 -10.6545 -18.5420 16.2788 0 -622.4686931 5.701E-9 2.76E-5 -5.4534134,4.6205421,0.8328714,2.7618884,4.63471,0.8755456 C01 [X(C12H26O2)] -0.9743594 0.2221535 0.7231993 @ -0.000136858 -0.000026766 -0.000007687 -0.000052518 -0.000012611 -0.000036385 0.000122810 -0.000007461 -0.000074350 -0.000033358 -0.000018069 -0.000034190 0.000013514 0.000021426 0.000073551 -0.000055818 0.000012477 0.000008752 -0.000024644 0.000031097 -0.000021119 0.000000862 0.000010143 0.000012381 0.000016382 -0.000040416 -0.000005981 0.000102524 -0.000009850 0.000063745 0.000014488 -0.000033031 0.000035471 -0.000019651 -0.000006689 -0.000025821 0.000001374 0.000018888 0.000029688 0.000031019 -0.000005238 -0.000013085 0.000007923 -0.000007070 0.000018393 -0.000014362 0.000003902 0.000016493 0.000014033 -0.000017244 -0.000021220 -0.000014752 0.000007793 -0.000011712 -0.000013716 -0.000008017 0.000004025 0.000027196 0.000004089 -0.000007118 -0.000004734 0.000005529 -0.000010100 0.000001968 0.000002872 -0.000009484 -0.000001109 0.000009042 0.000007673 -0.000009566 -0.000001778 0.000015155 0.000017104 0.000004145 -0.000000052 -0.000000375 0.000012907 -0.000004165 -0.000013229 0.000015929 0.000009881 -0.000016317 -0.000001345 -0.000015904 -0.000006917 0.000003485 -0.000002749 -0.000007714 0.000004535 0.000000638 -0.000001024 -0.000003257 -0.000005195 -0.000000537 0.000004337 0.000003595 -0.000003093 0.000010344 -0.000000277 -0.000000526 0.000005359 0.000007946 0.000005182 0.000000543 0.000002773 0.000006416 0.000004714 0.000002374 0.000003598 0.000009064 -0.000002102 -0.000006602 -0.000013473 -0.000008560 -0.000005325 -0.000005393 -0.000001783 0.000056351 0.000015090 0.000006506 176.12719999999996 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,14,10,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1;s7;s8;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000051146 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,14,10,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1;s7;s8;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12126.inp" -scrdir="/scratch/" chk=000051146-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051146 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000747 0.000149 0.102584 0.027349 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.046513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.4063771296 192 440 192 57 57 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,14,10,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1;s7;s8;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767521 0.000000 1.503433 4.098016 0.000000 2.517593 4.376674 1.556500 0.000000 2.361578 4.712920 1.550381 2.587731 0.000000 2.500196 5.173985 1.555315 2.538228 2.587599 0.000000 3.035483 3.948826 2.632074 1.544462 3.166781 3.961496 0.000000 3.815018 6.184264 2.624099 3.182689 1.545115 3.185316 3.837883 0.000000 3.051200 5.666651 2.624923 3.961399 3.105182 1.544816 5.244568 3.741586 0.000000 1.470104 2.466336 2.549501 3.079515 3.765842 3.052570 3.594373 5.122326 3.639371 0.000000 4.454393 4.972674 3.986216 2.560713 4.601757 5.088222 1.544469 4.989733 6.510317 4.710030 0.000000 4.905470 7.034236 3.977169 4.601939 2.558179 4.580085 4.958509 1.544598 4.803472 6.323564 6.097787 0.000000 4.398793 6.864037 3.976747 5.091521 4.591687 2.563229 6.502580 5.000672 1.543942 4.629563 7.620931 6.049850 0.000000 2.374702 1.465975 3.793438 4.333838 4.681152 4.467059 4.418731 6.172073 4.779774 1.533270 5.507015 7.167494 5.780672 0.000000 2.845086 4.445966 2.186637 1.110020 3.533401 2.685264 2.173284 4.167046 4.162003 2.852666 2.743605 5.640521 5.051833 4.201281 0.000000 3.456081 5.466671 2.169686 1.108715 2.832207 2.772476 2.177677 2.842097 4.223386 4.106472 2.805264 4.290660 5.234340 5.416919 1.763281 0.000000 2.531240 4.276680 2.167932 2.818402 1.106930 3.522804 2.809557 2.177437 4.092546 3.939818 4.270466 2.789717 5.611119 4.584288 3.830992 3.205645 0.000000 2.516574 4.856138 2.162143 3.519414 1.106332 2.809512 4.137807 2.179205 2.733403 3.921492 5.624754 2.767955 4.240990 4.670772 4.333712 3.837192 1.764966 0.000000 3.450393 6.114090 2.177387 2.727746 2.895774 1.108789 4.220757 2.921298 2.182414 4.058357 5.165525 4.356994 2.860125 5.509043 2.937612 2.497907 3.890184 3.281873 0.000000 2.764055 5.108391 2.176780 2.726931 3.527200 1.110047 4.155959 4.201118 2.174017 2.741726 5.092190 5.645027 2.708265 4.237169 2.402452 3.093056 4.327301 3.789475 1.765085 0.000000 3.396432 4.378112 2.907004 2.186865 2.855208 4.342101 1.107583 3.351296 5.481777 4.286540 2.175278 4.211477 6.849032 4.994067 3.093684 2.520469 2.248131 3.850662 4.517196 4.780194 0.000000 2.667544 2.900985 2.855690 2.181023 3.476291 4.242709 1.107184 4.486931 5.369677 3.026213 2.179929 5.529295 6.658607 3.543154 2.557111 3.093042 2.986444 4.255335 4.750986 4.334125 1.774968 0.000000 4.172310 6.774801 2.867066 3.530027 2.189506 2.839793 4.520811 1.108238 3.251920 5.347516 5.599928 2.176225 4.276972 6.537539 4.330312 3.059906 3.098521 2.555291 2.319135 3.872867 4.230695 5.187557 0.000000 4.191356 6.372834 2.894002 2.864595 2.189494 3.580451 3.362726 1.108095 4.477650 5.378177 4.257382 2.174685 5.666306 6.484010 3.864091 2.264328 2.531818 3.099204 3.164372 4.437471 2.851270 4.218004 1.775849 0.000000 3.528833 6.182911 2.946767 4.337624 2.848910 2.186203 5.524799 3.216492 1.107617 4.427774 6.849312 4.020580 2.175647 5.469382 4.772603 4.446867 3.875570 2.290907 2.489552 3.089550 5.544320 5.740002 2.668241 4.124561 0.000000 2.627842 4.965967 2.789608 4.234065 3.276013 2.175557 5.320438 4.271742 1.107395 3.118468 6.676370 5.222507 2.186922 3.997973 4.411158 4.739686 4.070754 2.716712 3.088828 2.592030 5.576402 5.217886 4.016320 5.046847 1.771803 0.000000 2.135573 2.739020 2.779336 2.702493 4.146387 3.347546 3.107516 5.349777 4.293546 1.108557 3.937987 6.657739 5.199763 2.177107 2.193503 3.736431 4.254620 4.557815 4.173865 2.855197 4.010413 2.586788 5.601184 5.379874 5.100106 3.990076 0.000000 2.142884 3.430688 2.936837 3.638757 4.217758 2.845920 4.467577 5.469432 3.175236 1.110545 5.530440 6.715542 3.863501 2.187202 3.263603 4.524874 4.628942 4.220708 3.883043 2.318271 5.170633 4.045829 5.476147 5.818574 4.132860 2.647342 1.808401 0.000000 5.084656 5.973264 4.310495 2.827798 4.799670 5.254788 2.202461 4.838953 6.723145 5.464446 1.106797 5.926251 7.763687 6.417503 3.087220 2.618983 4.588038 5.885774 5.094651 5.333276 2.546763 3.109104 5.374464 3.935342 6.974670 7.056422 4.724415 6.178689 0.000000 4.629349 4.982758 4.280799 2.828514 5.198403 5.180526 2.199746 5.693480 6.639060 4.540585 1.106600 6.933046 7.604391 5.359474 2.553621 3.183585 4.993900 6.162854 5.313375 4.944013 3.103801 2.544171 6.166522 5.024286 7.139051 6.781162 3.590963 5.272873 1.786363 0.000000 5.099834 5.126675 4.820975 3.525778 5.259286 6.053390 2.201222 5.683238 7.411811 5.363831 1.105284 6.610732 8.596034 5.913017 3.769872 3.816066 4.721894 6.252874 6.185062 6.092779 2.517335 2.525701 6.417339 4.947926 7.705294 7.488806 4.620459 6.286537 1.787366 1.785237 0.000000 5.020510 6.781033 4.287749 4.770366 2.816143 5.193088 4.774414 2.198542 5.513655 6.461031 5.886656 1.106330 6.873559 7.135516 5.866389 4.578134 2.592501 3.111064 5.096985 6.205456 3.860906 5.271065 3.103880 2.544025 4.817351 5.775301 6.760375 7.011604 5.788781 6.816771 6.225319 0.000000 5.015716 7.174934 4.276961 5.203838 2.825189 4.715648 5.659858 2.199096 4.576126 6.446010 6.928196 1.106263 5.780509 7.197176 6.189472 5.022715 3.161255 2.579582 4.618842 5.818268 4.977697 6.086718 2.539962 3.102892 3.648411 4.905594 6.947679 6.738694 6.854660 7.705385 7.456369 1.784725 0.000000 5.886760 8.067979 4.815368 5.268977 3.525858 5.255939 5.661975 2.203938 5.514058 7.264192 6.627120 1.105426 6.605625 8.191919 6.278899 4.751416 3.803430 3.793012 4.823335 6.305514 4.904646 6.359372 2.524959 2.516649 4.689046 6.072056 7.525414 7.611980 6.281812 7.482589 7.147032 1.787349 1.787411 0.000000 4.483842 6.705198 4.241884 5.191442 5.155533 2.835409 6.598205 5.718235 2.199527 4.353214 7.615110 6.894506 1.106739 5.493770 4.920109 5.446350 6.103637 4.904131 3.265924 2.525948 7.106913 6.666305 5.071206 6.270009 3.104106 2.549282 4.843054 3.421415 7.831243 7.440785 8.601203 7.650779 6.703710 7.491793 0.000000 5.056984 7.645591 4.329932 5.251663 4.881167 2.825212 6.741192 4.959589 2.201287 5.363243 7.740246 6.020198 1.106783 6.640782 5.221724 5.163914 5.961617 4.675785 2.677091 3.016299 7.059558 7.064077 4.065754 5.529230 2.550887 3.113702 5.779570 4.664642 7.727344 7.741583 8.764547 6.941258 5.838318 6.404527 1.785201 0.000000 5.068875 7.423470 4.811640 6.056807 5.222169 3.528695 7.406051 5.640181 2.202363 5.334176 8.602571 6.487745 1.105459 6.300550 6.077985 6.227979 6.216646 4.665156 3.856152 3.748415 7.680547 7.497807 4.915094 6.428508 2.515100 2.540535 6.035769 4.537143 8.773130 8.621413 9.543730 7.325918 6.039673 7.042112 1.786673 1.786691 0.000000 2.645682 2.129966 4.118365 4.979215 4.783212 4.656827 5.174487 6.306236 4.606644 2.171646 6.403693 7.160134 5.584072 1.110514 4.966942 6.009326 4.746221 4.512584 5.748518 4.562073 5.599974 4.356090 6.626105 6.791227 5.214011 3.653338 3.092234 2.490664 7.263859 6.349211 6.819236 7.162912 7.019677 8.217882 5.378602 6.544798 5.920619 0.000000 3.356115 2.066163 4.672048 5.029334 5.701625 5.192503 5.100166 7.156276 5.536784 2.182099 5.976394 8.218495 6.345318 1.103137 4.684275 6.112596 5.627299 5.727206 6.217901 4.756340 5.802750 4.196608 7.470857 7.405906 6.335203 4.769315 2.497348 2.566326 6.927764 5.642478 6.352067 8.198879 8.270250 9.223465 5.883003 7.210658 6.867098 1.803583 0.000000 2.256177 0.994252 3.489953 3.864071 3.870659 4.732811 3.389033 5.330624 5.236671 2.516579 4.598964 6.096498 6.568492 1.978630 4.169500 4.900956 3.336814 4.041246 5.614782 4.867458 3.628586 2.426392 5.998064 5.544424 5.609622 4.609065 2.870699 3.542437 5.525171 4.813631 4.773048 5.803065 6.253044 7.136234 6.563799 7.295058 7.132807 2.431156 2.862238 0.000000 C12H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,12,13,7,8,9,4,5,6,14,10,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:40OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s5;s6;s1;s7;s8;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5606628 0.4655670 0.3322942 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= 9316 NPrTT= 45522 LenC2= 8734 LenP2D= 28286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.00D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -622.075913965785 -622.187822597962 -0.111908632177 -622.456626066374 -0.268803468412 -622.463542600054 -0.006916533680 -622.468144529374 -0.004601929319 -622.468229598808 -0.000085069435 -622.468241122708 -0.000011523900 -622.468596105002 -0.000354982294 -622.468596546382 -0.000000441381 -622.468596539725 0.000000006657 -622.468596588136 -0.000000048411 -622.468596589038 -0.000000000902 -622.468596589288 -0.000000000250 -622.468596589300 -0.000000000013 -622.468596589277 0.000000000023 -622.468596589 15 6.191216039695e+02 -3.469661937925e+03 1.217665360237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378942. IVT= 131854 IEndB= 131854 NGot= 939524096 MDV= 767739587 LenX= 767739587 LenY= 767702282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175258568. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.70D-15 1.00D-09 XBig12= 1.16D+02 1.73D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 1.15D+01 4.03D-01. 120 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 2.82D-02 2.12D-02. 120 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 5.83D-06 1.99D-04. 44 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 1.43D-10 1.03D-06. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 3.68D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 527 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.151 -0.732 146.470 -1.681 1.783 120.578 214.157 -6.234 213.369 2.124 2.889 201.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2604.700S 2017-05-16T05:56:02.000+02:00 -18.75924 -18.74331 -9.95477 -9.94045 -9.93722 -9.89405 -9.89236 -9.89144 -9.89023 -9.88807 -9.88620 -9.88331 -9.88298 -9.88012 -0.93088 -0.90476 -0.74371 -0.70404 -0.70025 -0.67656 -0.64873 -0.61079 -0.60703 -0.56043 -0.54303 -0.52780 -0.51461 -0.48304 -0.44869 -0.43291 -0.42353 -0.41632 -0.41128 -0.39275 -0.38436 -0.37919 -0.36417 -0.36281 -0.35655 -0.34946 -0.34271 -0.33201 -0.32734 -0.32039 -0.31815 -0.30530 -0.29718 -0.29524 -0.28865 -0.28672 -0.27904 -0.27807 -0.26799 -0.26451 -0.25215 -0.20706 -0.20524 0.04050 0.06243 0.07849 0.08255 0.08486 0.09309 0.10048 0.10736 0.11087 0.11217 0.12913 0.13154 0.13419 0.14344 0.14465 0.14753 0.15124 0.15931 0.16134 0.16290 0.17445 0.17765 0.17982 0.18188 0.18393 0.18564 0.18704 0.19680 0.19842 0.21055 0.21415 0.21749 0.22156 0.22755 0.23239 0.24007 0.24450 0.25340 0.26030 0.27219 0.27275 0.27935 0.29406 0.29611 0.30395 0.31705 0.32020 0.32181 0.33053 0.33478 0.34416 0.34973 0.35988 0.38013 0.38510 0.38685 0.40067 0.40528 0.41048 0.42874 0.43355 0.45444 0.47411 0.47527 0.48000 0.49348 0.51571 0.53911 0.56746 0.58001 0.60066 0.62055 0.64980 0.67625 0.67750 0.72286 0.73451 0.77913 0.83069 0.86056 0.88434 0.88725 0.90207 0.91551 0.94255 0.95494 0.96154 0.97105 0.99568 1.00948 1.01872 1.02599 1.04004 1.04840 1.05613 1.07394 1.07941 1.08583 1.09057 1.09786 1.10745 1.11165 1.12715 1.14221 1.15388 1.18146 1.19153 1.20762 1.21661 1.23373 1.23941 1.24878 1.26139 1.29989 1.30417 1.32057 1.40911 1.46123 1.52273 1.64860 1.82674 22.45216 22.50360 22.55341 22.57495 22.59568 22.60758 22.65155 22.65640 22.66870 22.67884 22.68703 22.70349 41.49253 41.59585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.344882 -0.449816 0.464328 -0.450022 -0.503296 -0.452310 -0.380977 -0.389890 -0.379799 -0.267913 -0.696886 -0.695003 -0.702823 -0.331960 0.190244 0.206330 0.212110 0.223344 0.208226 0.194690 0.206399 0.225008 0.208590 0.207606 0.208964 0.223979 0.207663 0.188070 0.205920 0.209080 0.221289 0.212410 0.212073 0.216895 0.206506 0.209562 0.219564 0.197965 0.206535 0.352226 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 O O C C C C C C C C C C C C -0.344882 -0.097590 0.464328 -0.053448 -0.067841 -0.049394 0.050430 0.026306 0.053144 0.127819 -0.060597 -0.053624 -0.067192 0.072540 0.00000 -9.85319759e-01 -3.55497270e-02 -7.41387682e-01 1.47150557e+02 -7.31583646e-01 1.46469911e+02 -1.68061734e+00 1.78328430e+00 1.20578109e+02 -19.3402 -13.0765 -0.0001 0.0004 0.0006 3.4289 39.8460 44.5419 56.5344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6994 44.3985 56.0743 61.2118 67.6926 68.5200 86.2503 95.4583 117.0322 140.4565 188.4187 212.9412 214.1139 231.1261 234.7301 243.1486 283.5542 300.8902 315.3088 320.3941 329.8363 352.2073 406.9257 486.6266 501.2102 563.1700 602.2235 728.6890 735.6563 742.0638 759.6411 808.3169 832.6546 865.0521 874.7807 878.9950 886.7866 914.3972 922.8303 947.6158 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