Gaussian 09 GINC-KIMIK2034 CBGUSER 000273775 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:15,18,16,17,13,14,7,8,10,12,5,6,9,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:36OOOOCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s7;s1s4s8;s3s6;s2s3;s11;s12;s12;s4;s13;s14;s16s17;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29045.inp" -scrdir="/scratch/" chk=000273775.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273775 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 6 9 5 11 10 11 9 15 6 7 19 10 20 8 21 22 9 23 24 25 26 27 12 28 13 14 16 29 17 30 31 32 33 18 34 18 35 36 1.4365 1.4502 1.4452 1.4368 1.4358 1.4344 1.4225 1.445 1.5468 1.5322 1.116 1.5398 1.1174 1.5258 1.1057 1.1122 1.5249 1.1167 1.1044 1.106 1.1123 1.1031 1.5073 1.1073 1.4013 1.4017 1.3981 1.0935 1.3973 1.088 1.0956 1.0923 1.0961 1.3982 1.0885 1.3998 1.0881 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 10 9 2 2 2 6 6 7 1 1 1 5 5 10 5 5 5 8 8 21 7 7 7 9 9 23 1 1 1 4 4 8 3 3 3 6 6 26 2 2 2 3 3 12 11 11 13 12 12 16 12 12 17 4 4 4 31 31 32 13 13 18 14 14 18 16 16 17 1 2 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 9 11 11 15 6 7 19 7 19 19 5 10 20 10 20 20 8 21 22 21 22 22 9 23 24 23 24 24 4 8 25 8 25 25 6 26 27 26 27 27 3 12 28 12 28 28 13 14 14 16 29 29 17 30 30 31 32 33 32 33 33 18 34 34 18 35 35 17 36 36 117.5853 114.5146 114.8028 114.9241 112.6838 103.5984 106.9824 113.3985 108.915 111.0263 116.2922 103.4044 105.463 111.9574 108.9635 110.4616 110.8887 110.1381 108.5994 111.2575 109.3115 106.5105 110.0258 109.5665 111.872 108.557 110.6763 106.0138 104.0274 112.4683 107.2342 104.9279 111.4702 116.0979 113.8697 101.3996 108.7158 110.2691 111.5311 110.6198 108.7819 105.7074 109.9249 105.9479 110.0961 116.0727 119.6279 119.9271 120.4448 119.69 119.1104 121.1993 119.5397 120.5322 119.9279 109.8583 110.3192 102.3537 111.6141 110.9178 111.4058 120.0167 119.8425 120.1408 120.1572 119.8916 119.9511 120.1514 119.9705 119.8781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 11 11 11 5 5 5 11 11 11 10 10 10 15 15 15 9 9 9 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 1 1 1 5 5 5 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 3 3 28 28 11 11 14 14 11 11 13 13 12 12 29 29 12 12 30 30 13 13 34 34 14 14 35 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 9 9 9 5 5 5 11 11 11 10 10 10 11 11 11 9 9 9 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 10 20 4 8 25 6 7 19 3 12 28 6 26 27 2 12 28 1 8 25 31 32 33 1 10 20 1 10 20 1 10 20 8 21 22 8 21 22 8 21 22 3 26 27 3 26 27 3 26 27 9 23 24 9 23 24 9 23 24 1 4 25 1 4 25 1 4 25 13 14 13 14 13 14 16 29 16 29 17 30 17 30 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 38.2274 161.3536 -82.6197 -161.4224 -48.4271 80.3808 51.6286 174.5808 -68.0418 -60.9889 -174.3867 59.6284 -49.7578 -168.1613 75.2477 59.771 173.0107 -60.7407 -58.715 -177.0278 56.5254 59.8329 -63.6281 177.7181 80.259 -38.2946 -160.7799 -37.0328 -155.5864 81.9282 -161.195 80.2514 -42.234 -75.8629 160.5447 44.2632 46.6161 -76.9763 166.7422 169.6228 46.0303 -70.2511 -88.3561 24.8365 148.1539 37.5916 150.7841 -85.8985 159.2198 -87.5877 35.7297 -56.6435 62.6334 179.9021 66.3043 -174.4188 -57.1501 -176.3445 -57.0676 60.201 57.1871 169.627 -66.841 -62.7043 49.7356 173.2676 -178.663 -66.2231 57.3088 66.0891 -113.7579 -49.2648 130.8881 -171.7892 8.3638 -179.9889 0.2284 -0.1427 -179.9254 179.9214 0.0292 0.0756 -179.8166 0.1201 -179.9123 179.8981 -0.1343 0.0139 -179.9747 179.9068 -0.0818 -0.0314 179.9597 -179.9989 -0.0078 -0.036 179.9728 179.9526 -0.0385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9456 LenP2D= 30740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.39D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00461 0.00593 0.00608 0.00732 0.01047 0.01213 0.01367 0.01512 0.01975 0.02077 0.02091 0.02095 0.02101 0.02104 0.02107 0.02113 0.02114 0.02690 0.03118 0.03739 0.04323 0.04483 0.04701 0.04964 0.05102 0.05447 0.05581 0.06021 0.06064 0.06738 0.06845 0.07205 0.07860 0.08129 0.08298 0.08559 0.09602 0.09916 0.10108 0.10366 0.10580 0.10923 0.11593 0.12093 0.12938 0.14802 0.15960 0.15989 0.15998 0.16000 0.16000 0.16002 0.16043 0.16124 0.17540 0.18599 0.19647 0.19994 0.21337 0.21998 0.22025 0.23483 0.24990 0.25381 0.26216 0.27991 0.28387 0.29153 0.29605 0.31397 0.31842 0.31935 0.32053 0.32292 0.32402 0.32556 0.32921 0.32988 0.33199 0.33367 0.33931 0.34119 0.34184 0.34410 0.34498 0.34963 0.34978 0.35021 0.35035 0.36694 0.36919 0.38642 0.38977 0.39190 0.39698 0.41674 0.41708 0.44510 0.45404 0.45656 0.45871 0.46281 RFO step: Lambda=-6.11078854D-08. 1 2 3 0.00135795 0.00000106 0.00000000 0.00000105 0.00000076 0.00000076 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 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 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 2.77168 2.81203 2.79588 2.78384 2.78187 2.76709 2.69546 2.78130 2.93573 2.90226 2.10835 2.90353 2.11228 2.92129 2.09584 2.08617 2.88894 2.08480 2.08699 2.12289 2.08021 2.10377 2.84680 2.11416 2.67649 2.67031 2.66618 2.06789 2.67157 2.07340 2.08554 2.09860 2.07969 2.67582 2.07066 2.67119 2.07054 2.07120 1.95676 1.94103 1.93674 1.98760 1.93492 1.86680 1.89719 1.95644 1.88088 1.92728 1.96260 1.87261 1.91426 1.92759 1.88448 1.90176 1.94596 1.89389 1.89694 1.92191 1.92885 1.87446 1.91379 1.92408 1.93497 1.88369 1.91096 1.89552 1.88479 1.92480 1.86610 1.90294 1.93786 1.94627 1.96093 1.84282 1.91498 1.92701 1.90257 1.91476 1.93500 1.88746 1.88591 1.89406 1.89729 1.96463 2.08394 2.10665 2.09248 2.09272 2.07708 2.11335 2.09791 2.09207 2.09321 1.93219 1.93490 1.84290 1.91189 1.92635 1.91478 2.09811 2.09221 2.09287 2.09293 2.09406 2.09620 2.09222 2.09591 2.09505 0.96811 3.09095 -1.12898 3.13703 -1.06842 1.05048 0.97511 3.11287 -1.08924 -1.07383 3.13486 1.00364 -0.96653 -3.06804 1.15291 1.05831 3.12882 -1.01229 -1.09027 3.10135 0.95031 1.15462 -0.97096 -3.04357 1.22394 -0.86728 -2.94502 -0.86082 -2.95204 1.25341 -2.98503 1.20694 -0.87080 -1.27234 2.89122 0.85800 0.85192 -1.26770 2.98227 2.94932 0.82970 -1.20352 -1.27611 0.77603 2.88056 0.86852 2.92067 -1.25799 2.93573 -1.29531 0.80922 -0.94481 1.12669 -3.05692 1.15844 -3.05324 -0.95366 -3.05663 -0.98513 1.11445 1.04112 3.10778 -1.02940 -1.05519 1.01147 -3.12571 -3.11551 -1.04886 1.09715 1.19212 -1.93294 -0.90818 2.24995 -3.00893 0.14920 -3.12561 0.02386 -0.00042 -3.13413 3.12397 -0.01561 -0.00101 -3.14059 0.00207 -3.13994 3.13561 -0.00640 0.00079 3.14151 3.14036 -0.00210 -0.00229 3.14087 3.13972 -0.00030 0.00086 3.14088 -3.13986 0.00016 0.00000 0.00006 0.00000 -0.00006 0.00000 0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -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 -0.00002 0.00019 -0.00010 -0.00011 -0.00008 -0.00004 -0.00017 -0.00003 -0.00016 0.00007 0.00001 -0.00006 -0.00002 -0.00005 -0.00005 0.00005 0.00002 0.00001 0.00000 0.00003 0.00003 -0.00002 0.00005 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00005 0.00004 -0.00008 -0.00001 -0.00011 -0.00003 0.00011 0.00006 0.00001 -0.00004 0.00010 0.00013 -0.00020 0.00006 -0.00008 -0.00001 0.00006 0.00003 -0.00010 -0.00006 0.00008 -0.00001 -0.00004 -0.00016 0.00005 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0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00006 -0.00019 0.00005 0.00009 0.00004 0.00008 0.00012 -0.00006 -0.00021 -0.00014 -0.00024 0.00001 0.00002 -0.00001 0.00016 0.00016 0.00012 -0.00001 -0.00003 -0.00025 0.00074 0.00095 0.00091 -0.00002 0.00013 0.00005 -0.00005 0.00009 0.00001 0.00004 0.00018 0.00010 -0.00016 -0.00016 -0.00017 -0.00012 -0.00012 -0.00013 -0.00006 -0.00006 -0.00006 -0.00013 -0.00006 -0.00022 -0.00013 -0.00006 -0.00022 0.00005 0.00011 -0.00004 0.00013 0.00029 0.00037 0.00001 0.00018 0.00025 0.00013 0.00029 0.00036 -0.00008 -0.00009 0.00017 -0.00031 -0.00033 -0.00007 -0.00021 -0.00023 0.00003 -0.00143 -0.00154 -0.00136 -0.00148 -0.00128 -0.00140 -0.00013 -0.00017 -0.00001 -0.00005 0.00016 0.00014 0.00004 0.00002 -0.00002 0.00001 0.00002 0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00035 -0.00009 -0.00025 -0.00004 0.00002 -0.00024 -0.00002 -0.00016 0.00001 0.00004 0.00003 0.00001 -0.00007 -0.00006 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00009 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00035 -0.00006 -0.00010 0.00007 -0.00001 0.00003 0.00003 0.00007 0.00004 -0.00016 -0.00002 -0.00018 0.00004 0.00004 0.00017 -0.00005 0.00010 0.00000 -0.00019 0.00013 -0.00009 0.00005 0.00019 0.00017 -0.00016 -0.00006 -0.00015 0.00001 -0.00008 -0.00014 -0.00020 0.00006 0.00018 0.00016 0.00001 0.00016 0.00008 -0.00016 -0.00004 -0.00004 0.00003 0.00010 0.00008 -0.00005 -0.00003 -0.00013 -0.00003 0.00003 0.00000 0.00001 0.00004 -0.00004 0.00000 -0.00003 0.00002 -0.00007 -0.00003 0.00008 -0.00014 0.00017 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00066 0.00057 0.00043 -0.00040 -0.00046 -0.00047 0.00011 0.00021 0.00005 -0.00023 -0.00024 -0.00019 0.00012 0.00021 0.00013 0.00012 0.00022 0.00002 0.00031 0.00049 0.00012 0.00132 0.00156 0.00153 -0.00016 0.00006 -0.00001 -0.00024 -0.00002 -0.00009 -0.00010 0.00011 0.00004 -0.00053 -0.00075 -0.00070 -0.00047 -0.00070 -0.00065 -0.00049 -0.00071 -0.00067 -0.00001 0.00010 -0.00008 -0.00012 -0.00002 -0.00020 0.00008 0.00018 0.00000 0.00053 0.00068 0.00069 0.00069 0.00083 0.00085 0.00077 0.00092 0.00094 -0.00004 -0.00018 0.00019 -0.00032 -0.00046 -0.00008 -0.00021 -0.00035 0.00003 -0.00181 -0.00192 -0.00187 -0.00198 -0.00172 -0.00183 -0.00010 -0.00013 0.00000 -0.00002 0.00014 0.00010 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00003 0.00006 0.00001 0.00003 2.77168 2.81238 2.79580 2.78359 2.78183 2.76710 2.69523 2.78128 2.93557 2.90227 2.10840 2.90356 2.11228 2.92122 2.09578 2.08620 2.88892 2.08480 2.08702 2.12287 2.08019 2.10376 2.84680 2.11425 2.67650 2.67028 2.66618 2.06789 2.67157 2.07342 2.08552 2.09864 2.07970 2.67582 2.07067 2.67120 2.07054 2.07121 1.95641 1.94098 1.93664 1.98767 1.93491 1.86683 1.89722 1.95651 1.88091 1.92712 1.96258 1.87243 1.91429 1.92763 1.88464 1.90172 1.94605 1.89389 1.89674 1.92204 1.92876 1.87451 1.91398 1.92425 1.93481 1.88363 1.91081 1.89553 1.88471 1.92466 1.86591 1.90300 1.93804 1.94644 1.96095 1.84298 1.91505 1.92684 1.90253 1.91472 1.93503 1.88756 1.88599 1.89401 1.89726 1.96450 2.08391 2.10667 2.09249 2.09273 2.07712 2.11331 2.09791 2.09205 2.09323 1.93211 1.93487 1.84298 1.91175 1.92652 1.91478 2.09809 2.09223 2.09287 2.09293 2.09406 2.09619 2.09222 2.09591 2.09505 0.96876 3.09152 -1.12855 3.13662 -1.06888 1.05001 0.97521 3.11308 -1.08919 -1.07406 3.13462 1.00345 -0.96641 -3.06783 1.15304 1.05843 3.12904 -1.01228 -1.08996 3.10184 0.95044 1.15594 -0.96940 -3.04204 1.22379 -0.86722 -2.94503 -0.86106 -2.95206 1.25331 -2.98513 1.20705 -0.87076 -1.27287 2.89048 0.85730 0.85145 -1.26839 2.98161 2.94883 0.82899 -1.20419 -1.27612 0.77613 2.88048 0.86840 2.92065 -1.25819 2.93581 -1.29513 0.80922 -0.94428 1.12737 -3.05623 1.15913 -3.05241 -0.95282 -3.05586 -0.98421 1.11538 1.04108 3.10759 -1.02920 -1.05550 1.01101 -3.12579 -3.11572 -1.04921 1.09718 1.19030 -1.93486 -0.91005 2.24797 -3.01066 0.14737 -3.12572 0.02373 -0.00042 -3.13415 3.12410 -0.01551 -0.00098 -3.14060 0.00205 -3.13995 3.13562 -0.00638 0.00074 3.14148 3.14036 -0.00209 -0.00229 3.14085 3.13971 -0.00033 0.00089 3.14094 -3.13985 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.006737 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.520490e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 6 9 5 11 10 11 9 15 6 7 19 10 20 8 21 22 9 23 24 25 26 27 12 28 13 14 16 29 17 30 31 32 33 18 34 18 35 36 1.4667 1.4881 1.4795 1.4731 1.4721 1.4643 1.4264 1.4718 1.5535 1.5358 1.1157 1.5365 1.1178 1.5459 1.1091 1.104 1.5288 1.1032 1.1044 1.1234 1.1008 1.1133 1.5065 1.1188 1.4163 1.4131 1.4109 1.0943 1.4137 1.0972 1.1036 1.1105 1.1005 1.416 1.0957 1.4135 1.0957 1.096 -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 = -0.0001|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 6 5 10 9 2 2 2 6 6 7 1 1 1 5 5 10 5 5 5 8 8 21 7 7 7 9 9 23 1 1 1 4 4 8 3 3 3 6 6 26 2 2 2 3 3 12 11 11 13 12 12 16 12 12 17 4 4 4 31 31 32 13 13 18 14 14 18 16 16 17 1 2 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 9 11 11 15 6 7 19 7 19 19 5 10 20 10 20 20 8 21 22 21 22 22 9 23 24 23 24 24 4 8 25 8 25 25 6 26 27 26 27 27 3 12 28 12 28 28 13 14 14 16 29 29 17 30 30 31 32 33 32 33 33 18 34 34 18 35 35 17 36 36 112.1139 111.213 110.9671 113.8811 110.8626 106.9599 108.7011 112.0958 107.7662 110.4253 112.4487 107.2927 109.6789 110.4427 107.9725 108.9631 111.4952 108.5117 108.6864 110.1175 110.5149 107.3984 109.6521 110.2417 110.8656 107.9273 109.4897 108.6055 107.9906 110.2827 106.9199 109.0303 111.0313 111.5133 112.3531 105.5859 109.72 110.4093 109.0092 109.708 110.8674 108.1434 108.0547 108.5218 108.7065 112.565 119.4007 120.7021 119.8905 119.9042 119.0081 121.0861 120.2012 119.8669 119.9318 110.7063 110.8615 105.5903 109.5433 110.372 109.7088 120.2126 119.8745 119.9128 119.916 119.9808 120.1031 119.8753 120.0869 120.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 9 9 9 6 6 6 11 11 11 5 5 5 11 11 11 10 10 10 15 15 15 9 9 9 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 1 1 1 5 5 5 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 3 3 28 28 11 11 14 14 11 11 13 13 12 12 29 29 12 12 30 30 13 13 34 34 14 14 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 9 9 9 5 5 5 11 11 11 10 10 10 11 11 11 9 9 9 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 10 20 4 8 25 6 7 19 3 12 28 6 26 27 2 12 28 1 8 25 31 32 33 1 10 20 1 10 20 1 10 20 8 21 22 8 21 22 8 21 22 3 26 27 3 26 27 3 26 27 9 23 24 9 23 24 9 23 24 1 4 25 1 4 25 1 4 25 13 14 13 14 13 14 16 29 16 29 17 30 17 30 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 55.4685 177.0982 -64.6859 179.7383 -61.216 60.1882 55.8695 178.3545 -62.4087 -61.526 179.6141 57.5045 -55.3778 -175.7859 66.0567 60.6369 179.2682 -58.0002 -62.4677 177.6941 54.4489 66.1548 -55.632 -174.3839 70.1266 -49.6915 -168.737 -49.3215 -169.1396 71.8148 -171.0294 69.1524 -49.8931 -72.8997 165.6549 49.1599 48.8116 -72.6338 170.8713 168.9836 47.5383 -68.9567 -73.1159 44.4634 165.0441 49.7626 167.3419 -72.0773 168.205 -74.2157 46.365 -54.1339 64.5546 -175.1487 66.3739 -174.9376 -54.6409 -175.1322 -56.4437 63.853 59.652 178.0625 -58.9801 -60.4578 57.9528 -179.0899 -178.5058 -60.0952 62.8621 68.3032 -110.7494 -52.0349 128.9125 -172.3992 8.5483 -179.0845 1.3672 -0.0242 -179.5724 178.9902 -0.8944 -0.0577 -179.9423 0.1187 -179.9055 179.6574 -0.3669 0.0451 179.9951 179.9296 -0.1205 -0.1313 179.9587 179.8929 -0.017 0.0492 179.9592 -179.9007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.000000 2.699920 2.766671 4.311293 2.619717 2.836224 3.303067 2.187916 1.103230 2.143013 4.401688 4.040373 4.636141 4.459347 5.820931 4.020243 5.536978 6.684651 6.563424 3.886123 4.034784 3.104047 2.512774 0.000000 3.429341 4.038251 5.670332 2.661372 3.507948 3.945531 2.196723 1.104389 2.164110 5.366502 5.411057 6.224992 6.210786 7.328239 4.035142 7.302567 8.275862 8.265128 4.352028 4.232034 2.508242 2.569910 1.792833 0.000000 2.109346 4.328355 4.955930 2.108709 3.266685 2.674469 2.774559 2.204243 1.123384 4.084173 5.266654 6.455513 6.586303 7.682689 2.674349 7.898958 8.836675 8.932501 3.997119 2.485791 2.613937 3.810746 3.096395 2.552630 0.000000 2.552568 3.826302 2.061465 4.762859 3.490015 2.179948 4.703634 4.837695 3.997200 1.100798 3.337383 4.471188 4.808447 5.598286 4.748972 6.128198 6.769579 6.996583 3.864668 2.608315 5.064733 5.567865 4.935716 5.868533 4.262730 0.000000 3.371912 3.343241 2.124245 5.720081 2.871542 2.171276 4.317654 5.019373 4.598504 1.113265 2.725765 4.092908 4.934366 4.911185 6.013429 6.264386 6.250320 6.829971 2.715360 2.409948 4.572592 5.007680 5.225252 6.047580 4.724385 1.810426 0.000000 4.272257 2.107925 2.108683 6.370923 2.646599 3.201516 4.057950 4.970822 5.254492 2.643959 1.118763 2.194200 3.469809 2.668688 7.122247 4.638433 4.078546 4.883113 2.419506 3.906652 4.685213 4.212457 4.830531 5.984381 5.707791 3.648856 2.468119 0.000000 3.976968 2.970945 2.693306 5.128225 4.161647 4.252096 4.921345 4.653246 4.839843 3.940194 2.710076 2.169476 1.094279 3.433700 5.879499 2.186856 3.924205 3.449131 4.941402 5.367407 5.949647 5.121094 3.815375 5.589172 5.840925 4.298153 4.770455 3.797934 0.000000 6.366786 3.670885 3.877246 8.229039 4.724228 5.511171 5.853807 6.698356 7.264160 4.892843 2.750249 2.178250 3.442898 1.097197 9.103866 3.921125 2.179550 3.441461 4.516091 6.295925 6.614497 5.624008 6.278734 7.624319 7.873710 5.763531 4.747299 2.413714 4.337040 0.000000 2.584171 5.518797 5.006535 2.129040 5.079405 3.919242 5.176001 4.156251 2.762099 4.468700 5.939607 6.780595 6.408619 8.178999 1.103618 7.555162 9.108005 8.835209 5.991602 4.176754 5.467887 6.140760 4.290386 4.672246 3.109726 3.968438 5.438350 6.687946 5.392634 8.659876 0.000000 3.249649 6.182182 6.145270 2.136257 5.391035 4.372280 5.093759 4.089230 2.688232 5.331444 6.873906 7.897187 7.693698 9.255220 1.110531 8.904801 10.286678 10.131678 6.204627 4.248910 5.054704 6.088540 4.603108 4.258792 2.446181 4.996876 6.134982 7.482130 6.733518 9.613031 1.808654 0.000000 3.853589 6.547626 6.510714 2.061067 6.129805 5.255823 5.793650 4.464569 3.328031 6.070485 7.235695 7.966093 7.445968 9.368577 1.100525 8.470643 10.204180 9.804393 7.111881 5.472478 6.038642 6.643842 4.589572 4.574779 3.635342 5.707397 7.047061 8.047196 6.392421 9.913322 1.809624 1.807972 0.000000 6.466648 5.071481 4.934704 7.282608 6.454010 6.745157 7.089547 6.801040 7.191499 6.327515 4.697618 3.440020 2.175165 3.919675 8.050578 1.095747 3.441358 2.180167 7.122961 7.861216 8.175704 7.020720 5.806154 7.582218 8.246478 6.652693 7.028795 5.603187 2.521719 5.016871 7.587461 9.007085 8.356898 0.000000 8.153838 5.506508 5.662763 9.718763 6.824189 7.595885 7.761625 8.333342 9.001229 6.953551 4.714551 3.442444 3.925744 2.178826 10.635444 3.442981 1.095684 2.179958 6.826161 8.514896 8.665968 7.391828 7.653962 9.185139 9.788349 7.674893 7.003407 4.764671 5.019868 2.508730 10.171758 11.320581 11.281374 4.348066 0.000000 8.194968 6.038700 6.062790 9.334588 7.501325 8.080754 8.262392 8.375994 8.973547 7.512838 5.431854 3.925571 3.443292 3.441126 10.203227 2.182277 2.179544 1.096034 7.861699 9.145014 9.310152 7.968108 7.465862 9.168595 9.942456 8.029254 7.907649 5.959896 4.356673 4.347355 9.735649 11.070227 10.633556 2.511867 2.511724 0.000000 0.8219309 0.2199596 0.2094245 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9365 LenP2D= 30303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.02D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.777262984434 -843.845292953071 -0.068029968637 -844.031123530348 -0.185830577277 -844.044839331775 -0.013715801427 -844.049593458000 -0.004754126225 -844.049907556625 -0.000314098625 -844.049949345454 -0.000041788829 -844.049953172967 -0.000003827513 -844.050063925635 -0.000110752669 -844.050064308369 -0.000000382734 -844.050064299679 0.000000008690 -844.050064482770 -0.000000183091 -844.050064488664 -0.000000005894 -844.050064488948 -0.000000000284 -844.050064488977 -0.000000000029 -844.050064488997 -0.000000000020 -844.050064489 16 8.408280188386e+02 -4.749167763523e+03 1.675941401880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.67159140e-01 -1.15962321e+00 3.26343007e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005283980 0.009647285 -0.004546283 -0.007000074 0.013185789 0.013937206 -0.012420071 0.010719179 -0.013251828 0.001470803 0.009895357 0.013300194 0.003797077 -0.007571946 0.007182709 0.005419103 -0.015390947 -0.006809174 0.000670495 -0.005537794 0.012967052 -0.004042535 0.004066985 0.001724391 -0.006384044 0.018647104 -0.000803585 0.005978255 -0.006126119 -0.011336632 -0.003245663 0.013442394 -0.002963561 -0.000531499 -0.017873015 0.001338799 0.010872338 0.003758523 -0.002304073 0.001263797 -0.003050200 0.000330765 -0.005791007 0.008892030 -0.002145120 0.004365067 0.007636371 -0.002328514 -0.010083671 -0.002218262 0.002885133 -0.009748388 0.004894210 0.001022505 0.005127501 -0.001214267 -0.002035604 -0.006715772 -0.005405045 0.002173682 0.002366142 -0.001120512 -0.001079111 0.001343586 -0.003414629 -0.004567287 0.006760545 -0.005476970 -0.001869240 0.002905019 -0.002261174 -0.000969140 0.005962388 -0.003528835 0.007036806 0.005926766 -0.009094895 0.006035533 0.002763585 -0.006796118 -0.000202994 -0.004636133 -0.005525308 0.001558124 0.000097874 -0.000030051 -0.000597967 0.000104477 -0.005782976 0.001073273 0.000960149 -0.002200727 -0.006043251 0.011318091 -0.003430137 -0.002588662 0.005044838 0.002035462 -0.006495424 0.000415227 0.004703622 -0.001083665 -0.004937898 -0.001534120 0.001331346 -0.004112384 0.003059738 0.000123595 0.018647104 0.006546557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.068313020700 -844.068339663147 -0.000026642447 -844.068254399467 0.000085263680 -844.068252984439 0.000001415027 -844.068255254626 -0.000002270186 -844.068255242408 0.000000012217 -844.068255272539 -0.000000030131 -844.068255273875 -0.000000001336 -844.068255273900 -0.000000000025 -844.068255273949 -0.000000000048 -844.068255274 10 8.400011288175e+02 -4.702966472344e+03 1.653350103685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768436 -18.767514 -18.767160 -18.761721 -9.996496 -9.993590 -9.961902 -9.960340 -9.951659 -9.931708 -9.909106 -9.906590 -9.904590 -9.903213 -9.902844 -9.900450 -9.897477 -9.893470 -0.975883 -0.962359 -0.912277 -0.909118 -0.774509 -0.735702 -0.717232 -0.682257 -0.669712 -0.646525 -0.611595 -0.606752 -0.566042 -0.552016 -0.540895 -0.522251 -0.499831 -0.465447 -0.457830 -0.452851 -0.448658 -0.434473 -0.430135 -0.419021 -0.406077 -0.392451 -0.388727 -0.379853 -0.379245 -0.368240 -0.364585 -0.360407 -0.348430 -0.330080 -0.319364 -0.317158 -0.312294 -0.303983 -0.295585 -0.286743 -0.278565 -0.270967 -0.267039 -0.224922 -0.223055 -0.219775 -0.219196 -0.214033 -0.201795 -0.040112 -0.031580 0.051398 0.054472 0.067305 0.069709 0.083866 0.087714 0.100570 0.103023 0.105513 0.107435 0.117080 0.124999 0.134704 0.136301 0.141692 0.146842 0.150649 0.159370 0.164527 0.166373 0.170409 0.174316 0.178876 0.183208 0.185943 0.192042 0.195031 0.206019 0.212668 0.220106 0.224276 0.232090 0.239379 0.246017 0.246263 0.258370 0.264706 0.276049 0.283128 0.296208 0.302122 0.313487 0.316216 0.321488 0.335071 0.335556 0.338468 0.346493 0.348889 0.358055 0.366394 0.368491 0.369758 0.382052 0.390323 0.394042 0.395484 0.409666 0.412198 0.417737 0.421181 0.432858 0.439749 0.444176 0.452534 0.461479 0.477368 0.488362 0.496080 0.502336 0.519581 0.542540 0.562202 0.582510 0.607860 0.618085 0.634530 0.641207 0.666227 0.688283 0.717519 0.732829 0.762428 0.786079 0.811531 0.825403 0.860720 0.867491 0.875109 0.893489 0.896878 0.900809 0.911077 0.928740 0.930517 0.945059 0.970859 0.982493 1.005569 1.008313 1.015924 1.030748 1.036338 1.050325 1.058278 1.070066 1.085844 1.094852 1.102413 1.132448 1.144449 1.151400 1.169086 1.173676 1.203250 1.212588 1.230374 1.248743 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0.00915 -0.16045 0.12823 -0.16427 -0.08073 0.03174 -0.05244 0.07031 -0.04121 -0.02048 0.01498 -0.08010 0.01245 -0.01066 0.04533 0.02118 0.03287 -0.03481 0.00016 -0.00813 -0.00410 0.01084 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13242 0.85929 0.94583 0.92409 1.18841 1.06070 1.15649 0.34515 0.26237 0.38063 1.13245 0.85923 0.94892 0.93473 1.00632 1.20989 1.17949 0.23425 0.38625 0.36442 1.13244 0.85926 0.95059 0.91621 1.06495 1.25426 1.08166 0.28026 0.40542 0.27800 1.13238 0.85935 0.94599 0.90790 1.23723 1.08689 1.09528 0.38628 0.31962 0.29074 1.17445 0.81400 0.74086 0.56228 0.76190 0.88213 0.89961 0.01989 0.11786 0.05764 1.17442 0.81406 0.74217 0.53245 0.89187 0.76725 0.89683 0.12058 0.04703 0.03987 1.17427 0.81419 0.72251 0.64789 0.90257 0.87395 0.89433 0.15951 0.09787 0.17958 1.17424 0.81420 0.72630 0.61801 0.92152 0.88641 0.87455 0.18360 0.12149 0.10138 1.17458 0.81401 0.76024 0.51601 0.85053 0.78874 0.83107 0.12383 0.05222 0.04132 1.17439 0.81406 0.74308 0.63493 0.76768 0.88362 0.94303 0.07943 0.15127 0.18475 1.17455 0.81387 0.75683 0.62427 0.83912 0.94566 0.70365 0.03580 0.19799 0.05221 1.17434 0.81392 0.75707 0.40117 0.89782 0.90331 0.80324 -0.18469 -0.21065 0.15725 1.17440 0.81399 0.75596 0.55322 0.94176 0.90151 0.76385 0.15855 0.05577 0.21311 1.17439 0.81403 0.75213 0.56389 0.91049 0.92420 0.77668 0.08838 0.21572 0.24644 1.17437 0.81431 0.74881 0.66995 0.88435 0.96746 0.77786 0.16187 0.20426 0.10581 1.17442 0.81414 0.75528 0.52182 0.90459 0.92757 0.77256 -0.03720 0.16329 0.23275 1.17441 0.81415 0.75506 0.51686 0.92300 0.90519 0.77715 0.13247 -0.00546 0.23253 1.17443 0.81416 0.75681 0.52791 0.92270 0.90778 0.76791 0.09933 0.04836 0.21409 0.51474 0.29015 0.51198 0.29898 0.51198 0.29404 0.51074 0.24260 0.50643 0.23879 0.51128 0.26894 0.51501 0.32755 0.51196 0.23630 0.51218 0.30766 0.51568 0.29302 0.51190 0.22027 0.51626 0.25745 0.51097 0.24386 0.51292 0.29322 0.51420 0.25480 0.51601 0.25776 0.51631 0.25835 0.51607 0.25698 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.255367 -0.255949 -0.223047 -0.261644 -0.030620 -0.026530 -0.466667 -0.421705 0.047445 -0.376244 -0.143959 0.487206 -0.332097 -0.466359 -0.509034 -0.229217 -0.225362 -0.233487 0.195113 0.189041 0.193977 0.246657 0.254782 0.219778 0.157436 0.251737 0.180168 0.191295 0.267825 0.226291 0.245167 0.193867 0.230998 0.226230 0.225332 0.226945 0.00000 7.64343437e-01 -1.32899385e+00 2.71427234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9428 -3.3780 0.6899 3.9574 -90.1561 -97.3629 -108.1958 -6.6330 -4.2479 -3.8530 8.4155 1.2087 -9.6242 -6.6330 -4.2479 -3.8530 -20.4767 -9.2099 3.8946 -21.5433 0.3884 -2.6644 24.1909 1.5465 -9.3734 -1.5600 -4936.8015 -1020.9412 -781.5970 -60.4104 -147.2722 -62.7266 17.5030 19.4358 46.4405 -1025.9979 -1058.6997 -303.0269 -67.7179 -16.0892 12.0819 0 -844.0682553 9.147E-9 2.635E-5 6.2567,0.8986255,-7.1553255,-4.9314667,-3.1582146,-2.8645834 C01 [X(C14H18O4)] 0.7643434 -1.3289939 0.2714272 @ -0.000067308 -0.000003187 -0.000090848 -0.000025530 -0.000014049 -0.000051777 -0.000001847 0.000005917 -0.000016587 -0.000045987 -0.000065346 -0.000010643 -0.000006001 0.000017678 -0.000036254 0.000022448 -0.000008462 0.000080881 0.000031541 0.000000286 0.000012753 -0.000051487 -0.000022621 -0.000020778 0.000112158 0.000056092 0.000093401 -0.000025133 0.000017123 -0.000014550 0.000043415 0.000039051 0.000064621 -0.000013245 -0.000017924 0.000003945 0.000003904 0.000000933 0.000006905 0.000002529 0.000011665 -0.000014764 -0.000006651 0.000025483 -0.000000390 0.000006484 0.000006111 -0.000004989 -0.000001431 0.000004534 -0.000004354 0.000001891 0.000003405 -0.000004447 0.000000968 -0.000005131 0.000013135 0.000001822 -0.000005161 -0.000008373 -0.000012682 0.000000037 -0.000000273 -0.000010646 0.000007331 -0.000003679 0.000006426 0.000007839 -0.000000639 0.000014650 -0.000006163 -0.000002266 -0.000015625 -0.000009088 -0.000012022 0.000010519 -0.000009437 0.000011514 0.000010339 -0.000004324 0.000005442 -0.000006852 -0.000014605 0.000007681 0.000001171 0.000004958 -0.000001438 0.000000629 0.000001462 0.000001388 0.000002078 -0.000012912 0.000005319 0.000002038 -0.000020299 -0.000000969 0.000014002 -0.000007539 0.000004748 0.000001013 0.000003736 -0.000005517 -0.000000622 0.000006289 -0.000002634 0.000001024 0.000006318 -0.000003540 232.1473999999999 AuxInfo=1/0/N:15,18,16,17,13,14,7,8,10,12,5,6,9,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:36OOOOCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s7;s1s4s8;s3s6;s2s3;s11;s12;s12;s4;s13;s14;s16s17;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000273775 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:15,18,16,17,13,14,7,8,10,12,5,6,9,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:36OOOOCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s7;s1s4s8;s3s6;s2s3;s11;s12;s12;s4;s13;s14;s16s17;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29662.inp" -scrdir="/scratch/" chk=000273775-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 000273775 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000449 0.000100 0.099615 0.028844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.5469694601 216 504 216 67 67 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 36 36 36 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 0 232.1473999999999 AuxInfo=1/0/N:15,18,16,17,13,14,7,8,10,12,5,6,9,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:36OOOOCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s7;s1s4s8;s3s6;s2s3;s11;s12;s12;s4;s13;s14;s16s17;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073585 0.000000 3.019929 2.418884 0.000000 2.357968 4.687672 5.169222 0.000000 2.510941 1.479517 2.894175 4.239274 0.000000 1.466710 2.497896 2.499661 3.678014 1.553519 0.000000 2.931027 2.423495 4.267945 3.765705 1.535809 2.562631 0.000000 2.475604 3.048744 4.566427 2.407010 2.547226 2.938005 1.545880 0.000000 1.488061 3.657251 4.348126 1.426376 2.929668 2.451286 2.513251 1.528759 0.000000 2.419047 2.873663 1.472104 4.772805 2.538030 1.536484 3.903766 4.300628 3.776341 0.000000 3.624855 1.473142 1.464280 5.595882 2.436471 2.887830 3.759196 4.360709 4.631578 2.419478 0.000000 4.720454 2.412818 2.411430 6.406546 3.746881 4.273327 4.831774 5.237963 5.661321 3.735736 1.506460 0.000000 4.759646 3.046852 2.907722 6.075197 4.416352 4.747681 5.278839 5.275672 5.635808 4.302453 2.523949 1.416338 0.000000 6.043738 3.443735 3.574347 7.760139 4.717585 5.421277 5.785801 6.393943 6.946282 4.813304 2.537702 1.413069 2.448985 0.000000 2.865802 5.717134 5.647820 1.471803 5.174487 4.216383 4.941627 3.760386 2.429106 5.076140 6.382962 7.249047 6.889080 8.639640 0.000000 6.102572 4.329801 4.245238 7.207242 5.756103 6.156117 6.516713 6.453733 6.902795 5.676952 3.821477 2.447261 1.410879 2.823929 8.028808 0.000000 7.152538 4.621140 4.731110 8.677370 5.993662 6.692888 6.936408 7.398326 8.011236 6.077275 3.835002 2.450562 2.830061 1.413736 9.575688 2.448892 0.000000 7.178449 4.980833 5.001840 8.436192 6.432547 7.004703 7.254229 7.424957 7.993267 6.440537 4.335838 2.829538 2.450753 2.447452 9.306759 1.415981 1.413535 0.000000 3.440056 2.119496 3.310945 5.257085 1.115693 2.171621 2.190764 3.510346 3.886226 2.832089 2.697528 4.064051 5.008845 4.768532 6.112285 6.309629 6.124080 6.786666 0.000000 2.122452 3.436160 3.440684 4.026635 2.175878 1.117768 2.888292 3.398621 2.746504 2.174024 3.831509 5.284268 5.847227 6.340054 4.380819 7.256913 7.663066 8.060863 2.411700 0.000000 3.392865 3.372348 4.978019 4.119192 2.161099 2.895959 1.109070 2.190701 2.813600 4.323193 4.572604 5.775093 6.314725 6.671848 5.144135 7.582740 7.885305 8.287840 2.429123 2.780247 0.000000 3.907509 2.558935 4.793582 4.585122 2.159593 3.501150 1.103957 2.191944 3.477865 4.673156 3.969629 4.817626 5.310162 5.585817 5.873739 6.413337 6.645702 7.010134 2.568033 3.893628 1.783524 0.000000 2.699920 2.766671 4.311293 2.619716 2.836224 3.303067 2.187916 1.103229 2.143013 4.401689 4.040374 4.636142 4.459347 5.820931 4.020243 5.536978 6.684651 6.563425 3.886123 4.034785 3.104046 2.512775 0.000000 3.429341 4.038251 5.670331 2.661372 3.507947 3.945531 2.196723 1.104389 2.164110 5.366502 5.411057 6.224992 6.210786 7.328239 4.035142 7.302566 8.275862 8.265128 4.352027 4.232034 2.508241 2.569910 1.792832 0.000000 2.109346 4.328355 4.955931 2.108709 3.266685 2.674469 2.774559 2.204243 1.123385 4.084174 5.266655 6.455513 6.586304 7.682689 2.674349 7.898958 8.836676 8.932502 3.997119 2.485791 2.613937 3.810746 3.096395 2.552631 0.000000 2.552568 3.826302 2.061465 4.762858 3.490014 2.179948 4.703634 4.837695 3.997199 1.100797 3.337383 4.471188 4.808447 5.598286 4.748973 6.128197 6.769579 6.996582 3.864667 2.608316 5.064733 5.567865 4.935716 5.868533 4.262730 0.000000 3.371911 3.343240 2.124245 5.720081 2.871542 2.171276 4.317654 5.019373 4.598503 1.113265 2.725765 4.092908 4.934366 4.911185 6.013429 6.264386 6.250320 6.829971 2.715360 2.409948 4.572593 5.007680 5.225253 6.047580 4.724385 1.810425 0.000000 4.272257 2.107925 2.108683 6.370923 2.646600 3.201517 4.057951 4.970822 5.254492 2.643960 1.118763 2.194199 3.469809 2.668688 7.122247 4.638433 4.078545 4.883113 2.419506 3.906653 4.685214 4.212457 4.830532 5.984381 5.707791 3.648856 2.468120 0.000000 3.976967 2.970945 2.693305 5.128225 4.161646 4.252096 4.921344 4.653245 4.839842 3.940194 2.710076 2.169476 1.094280 3.433700 5.879498 2.186856 3.924205 3.449131 4.941401 5.367407 5.949646 5.121094 3.815374 5.589171 5.840926 4.298153 4.770454 3.797934 0.000000 6.366786 3.670885 3.877246 8.229039 4.724228 5.511172 5.853808 6.698356 7.264160 4.892844 2.750249 2.178250 3.442897 1.097196 9.103867 3.921125 2.179550 3.441461 4.516092 6.295926 6.614498 5.624009 6.278735 7.624318 7.873711 5.763531 4.747300 2.413714 4.337040 0.000000 2.584171 5.518797 5.006534 2.129040 5.079404 3.919242 5.176000 4.156251 2.762098 4.468699 5.939607 6.780595 6.408619 8.178999 1.103618 7.555161 9.108005 8.835209 5.991601 4.176754 5.467887 6.140760 4.290386 4.672246 3.109726 3.968438 5.438349 6.687946 5.392633 8.659876 0.000000 3.249649 6.182181 6.145270 2.136257 5.391035 4.372280 5.093758 4.089230 2.688232 5.331443 6.873906 7.897187 7.693698 9.255219 1.110531 8.904800 10.286677 10.131678 6.204626 4.248910 5.054704 6.088539 4.603107 4.258791 2.446181 4.996876 6.134981 7.482130 6.733517 9.613031 1.808654 0.000000 3.853589 6.547627 6.510714 2.061068 6.129805 5.255823 5.793649 4.464569 3.328031 6.070486 7.235695 7.966093 7.445969 9.368577 1.100525 8.470643 10.204181 9.804393 7.111881 5.472479 6.038642 6.643842 4.589572 4.574779 3.635342 5.707397 7.047061 8.047196 6.392421 9.913322 1.809624 1.807971 0.000000 6.466648 5.071481 4.934704 7.282608 6.454010 6.745157 7.089547 6.801040 7.191499 6.327515 4.697619 3.440020 2.175165 3.919675 8.050578 1.095746 3.441358 2.180166 7.122961 7.861216 8.175704 7.020720 5.806154 7.582217 8.246479 6.652693 7.028795 5.603187 2.521720 5.016871 7.587461 9.007084 8.356899 0.000000 8.153838 5.506508 5.662763 9.718763 6.824190 7.595885 7.761625 8.333342 9.001229 6.953552 4.714551 3.442444 3.925744 2.178826 10.635445 3.442982 1.095684 2.179959 6.826161 8.514897 8.665969 7.391828 7.653962 9.185139 9.788350 7.674893 7.003407 4.764671 5.019869 2.508729 10.171758 11.320581 11.281375 4.348066 0.000000 8.194968 6.038700 6.062790 9.334588 7.501325 8.080755 8.262392 8.375994 8.973546 7.512838 5.431853 3.925571 3.443291 3.441126 10.203227 2.182277 2.179544 1.096033 7.861699 9.145014 9.310152 7.968108 7.465862 9.168595 9.942457 8.029254 7.907649 5.959895 4.356673 4.347355 9.735649 11.070227 10.633556 2.511866 2.511725 0.000000 C14H18O4 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 0 232.1473999999999 AuxInfo=1/0/N:15,18,16,17,13,14,7,8,10,12,5,6,9,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:36OOOOCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s7;s1s4s8;s3s6;s2s3;s11;s12;s12;s4;s13;s14;s16s17;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8219309 0.2199596 0.2094245 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= 10440 NPrTT= 53082 LenC2= 9365 LenP2D= 30303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.02D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.810563407463 -843.869901016899 -0.059337609436 -844.045782970475 -0.175881953576 -844.061573278661 -0.015790308186 -844.067792018773 -0.006218740112 -844.068145557911 -0.000353539138 -844.068186008863 -0.000040450952 -844.068190332483 -0.000004323620 -844.068301654027 -0.000111321544 -844.068301866614 -0.000000212588 -844.068301970483 -0.000000103869 -844.068302103575 -0.000000133091 -844.068302111114 -0.000000007539 -844.068302111441 -0.000000000327 -844.068302111500 -0.000000000059 -844.068302111497 0.000000000003 -844.068302111 16 8.400007997441e+02 -4.702966073815e+03 1.653350002499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754430. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 2.43D+02 7.60D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 5.49D+01 1.96D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 2.82D-01 5.83D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 4.33D-05 6.24D-04. 68 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.28D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 1.43D-12 8.27D-08. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 5.14D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.724 -2.235 158.138 -9.486 0.557 116.638 304.030 -3.507 297.068 -22.003 1.835 187.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2593.400S 2018-03-13T00:01:21.000+01:00 -18.76843 -18.76751 -18.76715 -18.76173 -9.99650 -9.99359 -9.96190 -9.96035 -9.95165 -9.93171 -9.90912 -9.90659 -9.90460 -9.90322 -9.90285 -9.90046 -9.89749 -9.89347 -0.97588 -0.96236 -0.91228 -0.90911 -0.77452 -0.73570 -0.71723 -0.68226 -0.66972 -0.64652 -0.61159 -0.60675 -0.56604 -0.55202 -0.54090 -0.52226 -0.49983 -0.46546 -0.45783 -0.45285 -0.44865 -0.43447 -0.43014 -0.41902 -0.40608 -0.39245 -0.38872 -0.37985 -0.37925 -0.36824 -0.36459 -0.36041 -0.34843 -0.33008 -0.31936 -0.31717 -0.31230 -0.30398 -0.29559 -0.28674 -0.27856 -0.27096 -0.26704 -0.22492 -0.22304 -0.21977 -0.21920 -0.21403 -0.20179 -0.04012 -0.03158 0.05140 0.05450 0.06730 0.06970 0.08387 0.08771 0.10057 0.10302 0.10550 0.10743 0.11708 0.12500 0.13471 0.13629 0.14169 0.14684 0.15065 0.15938 0.16453 0.16638 0.17040 0.17432 0.17888 0.18320 0.18593 0.19204 0.19503 0.20603 0.21267 0.22011 0.22427 0.23208 0.23937 0.24602 0.24626 0.25837 0.26471 0.27607 0.28309 0.29620 0.30210 0.31350 0.31623 0.32149 0.33508 0.33560 0.33846 0.34648 0.34894 0.35805 0.36641 0.36849 0.36976 0.38203 0.39032 0.39398 0.39548 0.40968 0.41218 0.41776 0.42116 0.43286 0.43975 0.44418 0.45252 0.46147 0.47733 0.48839 0.49608 0.50237 0.51959 0.54257 0.56219 0.58251 0.60786 0.61808 0.63454 0.64120 0.66620 0.68829 0.71753 0.73283 0.76245 0.78606 0.81154 0.82538 0.86071 0.86749 0.87512 0.89349 0.89685 0.90080 0.91109 0.92873 0.93053 0.94503 0.97086 0.98247 1.00554 1.00834 1.01592 1.03076 1.03636 1.05033 1.05827 1.07008 1.08584 1.09485 1.10237 1.13244 1.14444 1.15141 1.16907 1.17367 1.20324 1.21260 1.23036 1.24875 1.30976 1.32383 1.35323 1.36198 1.38062 1.47802 1.51606 1.73126 1.77162 1.78201 1.92226 22.32910 22.42577 22.50138 22.52950 22.54604 22.55869 22.56313 22.60334 22.61963 22.65223 22.66084 22.66955 22.69085 22.78534 41.53294 41.55612 41.56346 41.60174 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.255481 -0.255989 -0.223246 -0.261640 -0.031245 -0.025909 -0.466768 -0.421747 0.047464 -0.376085 -0.143771 0.486981 -0.331905 -0.466407 -0.509016 -0.229211 -0.225366 -0.233481 0.195218 0.188937 0.194039 0.246729 0.254810 0.219796 0.157422 0.251669 0.180140 0.191462 0.267764 0.226308 0.245155 0.193863 0.230995 0.226238 0.225323 0.226955 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 O O O O C C C C C C C C C C C C C C -0.255481 -0.255989 -0.223246 -0.261640 0.163973 0.163029 -0.026001 0.052859 0.204886 0.055724 0.047691 0.486981 -0.064141 -0.240099 0.160997 -0.002973 -0.000043 -0.006526 0.00000 7.26917936e-01 -1.37406827e+00 -8.39694837e-02 1.99724313e+02 -2.23486396e+00 1.58137877e+02 -9.48638187e+00 5.57303225e-01 1.16637574e+02 -3.1755 -0.0007 -0.0006 -0.0005 5.3780 11.4223 18.7981 29.9007 68.6478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6279 29.7044 68.6152 93.2868 104.4773 138.4509 149.9942 164.2413 193.2634 229.4788 245.3177 272.2910 323.2603 345.9798 349.9858 375.5103 402.8995 411.8880 476.0161 489.7158 509.1563 524.8012 558.4798 614.7699 629.2935 658.7937 700.9362 757.4592 775.3294 794.4633 815.7528 838.6029 854.1560 866.6188 871.4181 880.7643 909.1365 921.8390 932.8133 942.3141 960.4777 977.7455 989.6394 991.1737 997.0521 1026.4291 1032.2307 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