Gaussian 09 GINC-KIMIK2031 CBGUSER 000233930 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:14,11,10,16,15,17,18,8,7,13,12,6,5,9,4,3,1,2/E:(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;s7;s8s10;s3s5;s4s6;s8;s12;s13s15;s1;s2s17;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13503.inp" -scrdir="/scratch/" chk=000233930.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 000233930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 14 14 14 15 15 16 17 17 17 18 18 9 17 9 18 12 13 6 7 12 19 8 13 20 9 10 21 11 14 22 23 11 24 25 15 16 26 27 28 16 29 30 18 31 32 33 34 1.4389 1.4509 1.4349 1.4507 1.2102 1.2086 1.5394 1.543 1.5268 1.1318 1.5531 1.5258 1.1214 1.548 1.5012 1.1284 1.5065 1.5312 1.1225 1.1045 1.3341 1.0928 1.0904 1.4986 1.4984 1.0973 1.0978 1.0958 1.3327 1.0939 1.0932 1.5358 1.1021 1.1018 1.1017 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 6 7 7 12 5 5 5 8 8 13 5 5 5 9 9 10 6 6 6 11 11 14 1 1 1 2 2 7 7 7 11 8 8 10 3 3 5 4 4 6 8 8 8 26 26 27 12 12 16 13 13 15 1 1 1 18 18 31 2 2 2 17 17 33 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 7 12 19 12 19 19 8 13 20 13 20 20 9 10 21 10 21 21 11 14 22 14 22 22 2 7 23 7 23 23 11 24 24 10 25 25 5 15 15 6 16 16 26 27 28 27 28 28 16 29 29 15 30 30 18 31 32 31 32 32 17 33 34 33 34 34 108.8141 108.9182 112.1178 112.0696 108.2512 110.9717 107.5796 105.4896 112.0829 110.5972 108.2041 109.3929 108.0916 108.3627 110.1799 114.1139 107.8498 108.7284 108.1412 107.64 110.5421 110.6154 108.618 110.6218 107.4288 108.9229 105.6767 110.5877 107.1198 110.2979 107.3136 115.336 124.2052 113.8825 121.9122 123.6509 114.9311 121.4129 123.1023 120.6892 116.1369 122.5725 121.361 116.062 111.7622 112.0783 111.4374 106.6661 107.3062 107.2969 122.4704 114.5534 122.9755 121.8479 114.9816 123.1667 105.0219 104.4823 107.4054 114.5018 113.8109 110.7465 105.1185 107.423 104.4398 113.8773 114.5005 110.6167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 17 17 17 9 9 9 18 18 18 9 9 9 7 7 7 12 12 12 19 19 19 6 6 6 12 12 12 19 19 19 6 6 7 7 19 19 5 5 5 13 13 13 20 20 20 5 5 8 8 20 20 5 5 5 10 10 10 21 21 21 5 5 9 9 21 21 6 6 14 14 22 22 6 6 6 11 11 11 22 22 22 7 7 24 24 3 3 5 5 4 4 6 6 12 12 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 9 9 9 17 17 17 9 9 9 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 7 23 18 31 32 1 7 23 17 33 34 8 13 20 8 13 20 8 13 20 9 10 21 9 10 21 9 10 21 3 15 3 15 3 15 11 14 22 11 14 22 11 14 22 4 16 4 16 4 16 1 2 23 1 2 23 1 2 23 11 24 11 24 11 24 10 25 10 25 10 25 26 27 28 26 27 28 26 27 28 8 25 8 25 16 29 16 29 15 30 15 30 13 30 13 30 2 33 34 2 33 34 2 33 34 25.1781 -94.1826 139.3751 -15.5937 -136.4443 105.8854 -24.9891 94.5629 -139.052 15.1647 -106.4522 136.0384 -55.162 -177.5245 63.9291 70.4055 -51.957 -170.5034 -173.6724 63.9651 -54.5812 -89.4567 33.1792 152.7132 144.377 -92.9871 26.5468 29.4501 152.086 -88.38 -145.7012 37.3623 -19.5082 163.5554 96.7152 -80.2213 48.0587 170.9337 -69.5714 171.1037 -66.0213 53.4736 -71.0987 51.7763 171.2712 -138.3608 42.4055 97.7167 -81.517 -19.911 160.8553 -47.6428 -164.1742 74.0771 -173.3902 70.0784 -51.6703 70.0074 -46.5241 -168.2728 -5.9071 174.0672 117.5174 -62.5083 -125.5593 54.415 -21.2287 159.5811 -144.1 36.7099 97.1293 -82.0609 -67.364 52.3164 172.579 55.4646 175.145 -64.5924 173.3249 -66.9947 53.2679 -0.0024 179.1371 -179.9748 -0.8353 171.7001 -8.0 -11.284 169.0158 163.7137 -15.5989 -17.0425 163.6448 0.4583 179.714 -179.8668 -0.6112 0.2889 117.5974 -113.7268 114.2967 -128.3947 0.281 -116.9016 0.4069 129.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9107 LenP2D= 30442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00252 0.00312 0.00365 0.00494 0.00564 0.00634 0.00934 0.01319 0.01353 0.01632 0.01814 0.02089 0.02717 0.03195 0.03434 0.03609 0.04076 0.04373 0.04485 0.04552 0.04849 0.04906 0.04967 0.05239 0.05395 0.05431 0.05450 0.05561 0.05617 0.05858 0.05960 0.06140 0.06916 0.07591 0.08863 0.09550 0.09748 0.10895 0.11292 0.11707 0.13142 0.15194 0.15759 0.15862 0.15951 0.15989 0.16005 0.16034 0.16044 0.16500 0.17057 0.17550 0.19617 0.20613 0.20863 0.22508 0.22787 0.24568 0.24922 0.25397 0.26116 0.26555 0.27359 0.28419 0.28890 0.29286 0.29371 0.30426 0.30621 0.30808 0.30993 0.31271 0.31450 0.31657 0.32009 0.33227 0.33295 0.33461 0.33525 0.33586 0.33943 0.33975 0.34065 0.34289 0.34395 0.34495 0.34719 0.34904 0.35847 0.36789 0.38127 0.55778 0.56276 0.76949 0.99334 RFO step: Lambda=-2.37176193D-08. 1 2 3 0.00165185 0.00000313 0.00000000 0.00002220 0.00002211 0.00002211 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.79405 2.80400 2.79089 2.80282 2.39134 2.39430 2.94957 2.92044 2.90285 2.10505 2.96949 2.88616 2.09110 2.92278 2.86663 2.09618 2.87507 2.92735 2.10241 2.09284 2.56292 2.07192 2.07755 2.81757 2.81960 2.08906 2.08544 2.08925 2.58683 2.07324 2.07343 2.90585 2.07993 2.09198 2.08105 2.09230 1.85610 1.86674 1.97722 1.94575 1.87647 1.96266 1.87441 1.81636 1.94732 1.94075 1.90735 1.91673 1.86969 1.87934 1.93902 1.96576 1.87789 1.92806 1.85775 1.89075 1.92223 1.94510 1.89248 1.93099 1.89003 1.88131 1.86691 1.95455 1.85511 1.89361 1.92444 1.96675 2.16137 2.02178 2.10004 2.18143 2.01804 2.08368 2.15487 2.09743 2.02874 2.14475 2.10097 2.03639 1.93086 1.95142 1.92545 1.88154 1.88345 1.88901 2.13078 2.02272 2.12964 2.12932 2.02608 2.12778 1.78244 1.86735 1.93083 1.99665 1.95130 1.92799 1.79465 1.86865 1.92359 1.99597 1.94594 1.92836 0.28416 -1.78829 2.34015 -0.58521 -2.68825 1.49397 0.15012 2.26171 -1.85990 -0.50514 -2.61392 1.57120 -0.99357 -3.14006 1.07082 1.24115 -0.90534 -2.97765 -3.06174 1.07496 -0.99735 -1.52908 0.64451 2.72703 2.52819 -1.58141 0.50111 0.54028 2.71387 -1.48680 -2.53107 0.68096 -0.28856 2.92347 1.73456 -1.33659 0.78576 2.93575 -1.27947 2.94588 -1.18731 0.88066 -1.30106 0.84894 2.91690 -2.51024 0.68107 1.60899 -1.48288 -0.42119 2.77012 -0.98185 -3.03844 1.10868 3.10659 1.05001 -1.08606 1.05759 -0.99899 -3.13506 -0.13981 3.00555 2.03979 -1.09805 -2.21484 0.93051 -0.30324 2.83000 -2.46146 0.67177 1.76350 -1.38645 -1.10993 0.98741 3.09051 1.03506 3.13240 -1.04768 3.09861 -1.08724 1.01586 -0.02924 3.12100 3.10843 -0.02452 3.00734 -0.14454 -0.20222 2.92909 2.98624 -0.15269 -0.20374 2.94051 -0.05486 3.08392 3.09765 -0.04676 0.66538 2.68453 -1.39529 2.67588 -1.58815 0.61522 -1.39930 0.61985 2.82322 0.00003 -0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00028 -0.00010 0.00017 0.00005 -0.00006 -0.00001 -0.00008 0.00003 0.00012 0.00002 0.00000 -0.00004 0.00001 0.00008 -0.00002 0.00003 -0.00003 0.00008 -0.00002 -0.00007 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00018 -0.00001 0.00001 0.00006 -0.00004 -0.00025 0.00018 0.00006 0.00013 0.00000 -0.00006 -0.00001 -0.00014 0.00006 0.00006 -0.00001 -0.00010 -0.00005 0.00003 0.00009 0.00006 -0.00010 0.00013 -0.00007 -0.00013 -0.00005 -0.00003 0.00007 -0.00004 0.00008 -0.00002 -0.00008 -0.00008 0.00016 0.00011 -0.00028 0.00015 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0.00007 -0.00001 -0.00008 -0.00005 0.00003 0.00008 0.00004 -0.00004 -0.00010 0.00001 0.00032 0.00004 0.00009 -0.00020 -0.00022 -0.00024 -0.00034 -0.00016 -0.00012 0.00021 0.00021 0.00013 -0.00006 0.00003 -0.00003 -0.00008 0.00000 -0.00005 -0.00007 0.00001 -0.00005 0.00059 0.00057 0.00060 0.00059 0.00058 0.00061 0.00064 0.00063 0.00065 -0.00029 -0.00015 -0.00035 -0.00021 -0.00037 -0.00023 -0.00048 -0.00046 -0.00053 -0.00050 -0.00048 -0.00055 -0.00050 -0.00049 -0.00055 -0.00010 0.00010 -0.00010 0.00010 -0.00007 0.00013 -0.00013 -0.00033 -0.00027 -0.00005 -0.00025 -0.00019 -0.00010 -0.00030 -0.00024 -0.00058 -0.00043 -0.00065 -0.00051 -0.00063 -0.00048 0.00055 0.00046 0.00057 0.00048 0.00063 0.00054 0.00007 0.00007 0.00006 0.00013 0.00013 0.00012 0.00009 0.00009 0.00008 0.00000 0.00009 -0.00016 -0.00006 0.00032 0.00027 0.00018 0.00013 0.00010 0.00011 -0.00010 -0.00009 -0.00004 -0.00005 0.00001 -0.00001 0.00003 0.00011 0.00001 0.00010 0.00019 0.00008 -0.00004 0.00005 -0.00006 -0.00021 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0.00021 0.00033 0.00021 0.00011 0.00023 0.00012 -0.00032 -0.00005 -0.00021 -0.00050 -0.00023 -0.00039 -0.00024 0.00003 -0.00013 -0.00085 -0.00068 -0.00076 -0.00059 -0.00090 -0.00073 -0.00032 -0.00041 -0.00048 -0.00029 -0.00039 -0.00045 -0.00034 -0.00044 -0.00050 -0.00005 0.00017 -0.00011 0.00011 0.00002 0.00024 -0.00047 -0.00065 -0.00038 -0.00063 -0.00081 -0.00054 -0.00055 -0.00073 -0.00046 0.00014 0.00006 0.00032 0.00024 0.00026 0.00018 0.00048 0.00031 0.00061 0.00044 0.00066 0.00050 0.00032 0.00035 0.00032 0.00027 0.00029 0.00026 0.00028 0.00031 0.00028 -0.00037 -0.00021 -0.00029 -0.00012 0.00070 0.00056 0.00052 0.00038 -0.00018 -0.00005 -0.00038 -0.00026 0.00005 -0.00008 0.00020 0.00006 -0.00136 -0.00085 -0.00126 -0.00126 -0.00075 -0.00115 -0.00150 -0.00099 -0.00140 2.79384 2.80381 2.79104 2.80290 2.39128 2.39429 2.94944 2.92047 2.90298 2.10507 2.96953 2.88611 2.09110 2.92289 2.86657 2.09621 2.87499 2.92747 2.10240 2.09274 2.56292 2.07191 2.07755 2.81751 2.81962 2.08904 2.08543 2.08924 2.58684 2.07324 2.07343 2.90593 2.07993 2.09201 2.08111 2.09226 1.85587 1.86710 1.97722 1.94591 1.87654 1.96260 1.87440 1.81618 1.94744 1.94082 1.90734 1.91654 1.86964 1.87941 1.93906 1.96575 1.87785 1.92825 1.85766 1.89064 1.92226 1.94501 1.89259 1.93094 1.89009 1.88125 1.86697 1.95446 1.85513 1.89387 1.92399 1.96692 2.16141 2.02173 2.10004 2.18143 2.01805 2.08367 2.15474 2.09749 2.02879 2.14480 2.10095 2.03635 1.93080 1.95137 1.92540 1.88162 1.88350 1.88904 2.13080 2.02274 2.12959 2.12934 2.02610 2.12774 1.78262 1.86740 1.93087 1.99653 1.95127 1.92791 1.79506 1.86899 1.92330 1.99565 1.94598 1.92823 0.28752 -1.78523 2.34303 -0.58642 -2.68943 1.49284 0.14586 2.25753 -1.86398 -0.50164 -2.61042 1.57481 -0.99342 -3.13979 1.07097 1.24135 -0.90501 -2.97743 -3.06163 1.07519 -0.99723 -1.52940 0.64446 2.72682 2.52769 -1.58164 0.50072 0.54003 2.71389 -1.48693 -2.53192 0.68029 -0.28933 2.92288 1.73366 -1.33732 0.78544 2.93534 -1.27995 2.94559 -1.18769 0.88021 -1.30140 0.84850 2.91640 -2.51028 0.68124 1.60888 -1.48277 -0.42117 2.77036 -0.98232 -3.03909 1.10830 3.10597 1.04920 -1.08659 1.05704 -0.99973 -3.13552 -0.13967 3.00561 2.04011 -1.09780 -2.21458 0.93069 -0.30276 2.83031 -2.46086 0.67222 1.76416 -1.38595 -1.10961 0.98775 3.09083 1.03533 3.13269 -1.04742 3.09890 -1.08693 1.01615 -0.02961 3.12079 3.10814 -0.02464 3.00804 -0.14398 -0.20170 2.92947 2.98607 -0.15274 -0.20413 2.94025 -0.05481 3.08384 3.09785 -0.04669 0.66402 2.68367 -1.39654 2.67462 -1.58890 0.61406 -1.40080 0.61886 2.82183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.007458 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.388132e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 14 14 14 15 15 16 17 17 17 18 18 9 17 9 18 12 13 6 7 12 19 8 13 20 9 10 21 11 14 22 23 11 24 25 15 16 26 27 28 16 29 30 18 31 32 33 34 1.4785 1.4838 1.4769 1.4832 1.2654 1.267 1.5608 1.5454 1.5361 1.1139 1.5714 1.5273 1.1066 1.5467 1.517 1.1093 1.5214 1.5491 1.1125 1.1075 1.3562 1.0964 1.0994 1.491 1.4921 1.1055 1.1036 1.1056 1.3689 1.0971 1.0972 1.5377 1.1007 1.107 1.1012 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 6 7 7 12 5 5 5 8 8 13 5 5 5 9 9 10 6 6 6 11 11 14 1 1 1 2 2 7 7 7 11 8 8 10 3 3 5 4 4 6 8 8 8 26 26 27 12 12 16 13 13 15 1 1 1 18 18 31 2 2 2 17 17 33 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 7 12 19 12 19 19 8 13 20 13 20 20 9 10 21 10 21 21 11 14 22 14 22 22 2 7 23 7 23 23 11 24 24 10 25 25 5 15 15 6 16 16 26 27 28 27 28 28 16 29 29 15 30 30 18 31 32 31 32 32 17 33 34 33 34 34 106.347 106.956 113.2861 111.4832 107.5138 112.4523 107.3957 104.07 111.5731 111.1969 109.2833 109.8207 107.1254 107.6781 111.0978 112.6298 107.5953 110.4697 106.4412 108.3319 110.1358 111.4463 108.431 110.6373 108.2906 107.791 106.9661 111.9874 106.29 108.4961 110.2623 112.6862 123.8372 115.8392 120.3232 124.9866 115.6254 119.3863 123.4648 120.1741 116.2381 122.8849 120.3767 116.6768 110.6299 111.8081 110.32 107.8045 107.9137 108.232 122.0847 115.8931 122.0194 122.001 116.0859 121.913 102.1261 106.9915 110.6285 114.3998 111.8011 110.4655 102.8261 107.0658 110.2136 114.3604 111.4944 110.4869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 17 17 17 9 9 9 18 18 18 9 9 9 7 7 7 12 12 12 19 19 19 6 6 6 12 12 12 19 19 19 6 6 7 7 19 19 5 5 5 13 13 13 20 20 20 5 5 8 8 20 20 5 5 5 10 10 10 21 21 21 5 5 9 9 21 21 6 6 14 14 22 22 6 6 6 11 11 11 22 22 22 7 7 24 24 3 3 5 5 4 4 6 6 12 12 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 9 9 9 17 17 17 9 9 9 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 7 23 18 31 32 1 7 23 17 33 34 8 13 20 8 13 20 8 13 20 9 10 21 9 10 21 9 10 21 3 15 3 15 3 15 11 14 22 11 14 22 11 14 22 4 16 4 16 4 16 1 2 23 1 2 23 1 2 23 11 24 11 24 11 24 10 25 10 25 10 25 26 27 28 26 27 28 26 27 28 8 25 8 25 16 29 16 29 15 30 15 30 13 30 13 30 2 33 34 2 33 34 2 33 16.2813 -102.4612 134.0806 -33.5301 -154.0255 85.5982 8.6011 129.5863 -106.5644 -28.9422 -149.7665 90.0232 -56.9276 -179.9123 61.3535 71.1124 -51.8723 -170.6065 -175.4248 61.5905 -57.1437 -87.6098 36.9276 156.2473 144.8544 -90.6083 28.7114 30.9557 155.4931 -85.1872 -145.0195 39.0163 -16.5335 167.5023 99.3831 -76.5811 45.0205 168.2062 -73.3082 168.7866 -68.0276 50.4579 -74.545 48.6407 167.1262 -143.8261 39.0227 92.1884 -84.9628 -24.1324 158.7164 -56.2561 -174.0897 63.5228 177.9946 60.1611 -62.2265 60.5954 -57.2381 -179.6256 -8.0104 172.2051 116.8711 -62.9134 -126.9012 53.3143 -17.3742 162.147 -141.0315 38.4897 101.0409 -79.438 -63.5943 56.5742 177.073 59.3048 179.4733 -60.0279 177.5374 -62.294 58.2048 -1.6754 178.8201 178.0999 -1.4046 172.308 -8.2813 -11.5862 167.8244 171.0991 -8.7485 -11.6737 168.4787 -3.143 176.6958 177.4823 -2.6789 38.1232 153.8121 -79.9441 153.3167 -90.9944 35.2494 -80.1741 35.5148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:14,11,10,16,15,17,18,8,7,13,12,6,5,9,4,3,1,2/E:(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;s7;s8s10;s3s5;s4s6;s8;s12;s13s15;s1;s2s17;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290248 0.000000 4.239334 4.824241 0.000000 5.471597 6.792090 5.321009 0.000000 2.823517 3.782324 2.411198 3.563065 0.000000 3.839633 4.658117 3.619908 2.403056 1.539371 0.000000 2.456307 2.448785 2.803148 4.870394 1.543030 2.557198 0.000000 4.940574 5.122900 3.997185 3.291285 2.565071 1.553141 3.012826 0.000000 1.438909 1.434912 4.104367 5.381068 2.534838 3.341176 1.548040 4.065933 0.000000 3.751279 2.986402 3.624524 5.229018 2.554886 2.850570 1.501238 2.505331 2.478411 0.000000 4.715416 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7.464113 4.099294 5.509501 3.311378 6.344166 2.846869 4.539461 5.786000 4.577253 6.499153 7.671638 5.885878 6.660091 1.107028 2.203286 3.772680 5.585350 2.728285 6.742035 3.847106 4.595280 6.662428 7.619808 8.250361 8.371510 6.390981 7.653760 1.813556 0.000000 3.321091 2.090758 6.046093 8.718406 5.477924 6.566877 4.174474 7.078220 3.267766 4.780686 6.106470 6.295758 7.860696 8.180378 7.718894 8.351193 2.230304 1.101246 5.398001 6.370376 3.865738 7.691323 4.003919 4.338460 6.702881 7.883266 8.968915 8.737880 8.367763 9.415046 2.834076 2.481744 0.000000 2.780179 2.135546 6.601360 8.054709 5.366713 6.193548 4.290788 6.917885 2.889654 4.989992 6.160363 6.506361 7.414404 7.805273 7.786984 8.144968 2.199569 1.107199 5.082144 5.721014 4.403812 7.711160 3.180407 4.781677 6.823647 7.322406 8.501357 8.497872 8.581740 9.163358 2.475929 3.110139 1.814421 0.000000 0.6770621 0.2937894 0.2645525 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= 209 209 209 209 210 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9045 LenP2D= 30118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.08D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.528100351135 -842.628890644475 -0.100790293340 -842.725057754705 -0.096167110230 -842.112885090398 0.612172664308 -842.777088672151 -0.664203581753 -842.830660686086 -0.053572013935 -842.833136816970 -0.002476130884 -842.833292859518 -0.000156042548 -842.833308325822 -0.000015466305 -842.833313261491 -0.000004935668 -842.833249653266 0.000063608225 -842.833249987291 -0.000000334026 -842.833249916980 0.000000070311 -842.833250226131 -0.000000309151 -842.833250238671 -0.000000012541 -842.833250239138 -0.000000000467 -842.833250239226 -0.000000000087 -842.833250239233 -0.000000000007 -842.833250239 18 8.397997186991e+02 -4.736028534593e+03 1.669670667322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.63945221e-01 -4.15531357e-01 -4.32408055e-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 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 0.011606476 0.000250474 0.021945210 -0.005338144 0.026453636 -0.003419659 -0.040492533 -0.034756645 -0.060813972 0.043207134 0.024977593 0.066710918 -0.007266126 -0.002860716 0.002117868 -0.002928609 0.002446170 0.009323375 -0.001890644 -0.006818377 0.001513645 0.005186037 -0.004200684 -0.004300756 0.005611435 -0.000073038 -0.002495098 -0.018520793 -0.006231868 -0.004758840 0.015296016 0.007315874 -0.002626703 0.040718830 0.027152531 0.055832679 -0.039982802 -0.021944124 -0.056594559 0.007110379 0.002892203 0.001982648 -0.019714256 -0.016502608 -0.022676968 0.019444403 0.016968778 0.020403921 -0.001677759 -0.013705129 0.006357517 -0.012008026 0.001441930 -0.008403433 0.003168953 0.004838835 -0.009290137 0.006089685 -0.003435822 -0.005813724 0.002751105 0.005461551 0.009084806 -0.001014069 0.003240899 0.004755119 0.005028612 0.000594737 -0.003645810 -0.001039188 0.003911842 -0.001904777 -0.001590333 0.004879719 -0.003603660 -0.004731725 0.002107137 0.002879292 0.003392886 -0.001781970 0.001608859 0.001404875 0.003104006 -0.005752952 0.001876048 -0.001957665 -0.001392940 0.002275147 -0.002829358 0.001051604 -0.004443635 -0.003659422 -0.003658875 -0.005620149 -0.003978890 -0.003209526 -0.003559255 -0.006940757 -0.000320542 -0.002349974 -0.006360842 -0.000884530 0.066710918 0.017210888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.853104776020 -842.853161255720 -0.000056479700 -842.853160126695 0.000001129025 -842.853161955963 -0.000001829268 -842.853161972069 -0.000000016106 -842.853162033817 -0.000000061748 -842.853162038231 -0.000000004414 -842.853162038358 -0.000000000126 -842.853162038402 -0.000000000044 -842.853162038389 0.000000000012 -842.853162038 10 8.388075800003e+02 -4.687009418228e+03 1.645849996228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.49643 -0.77250 -0.22981 0.69280 -1.65402 0.05507 0.25933 0.29008 -0.06382 -0.74233 -1.02474 -0.88587 0.61010 0.27742 -0.57358 -0.07858 0.28160 0.19184 0.22587 0.13722 0.14760 0.12329 -0.05660 0.12843 -0.04579 0.04015 -0.43957 0.01015 -0.07930 0.10524 0.06892 -0.03772 0.04467 0.11676 0.00749 -0.02847 -0.01265 -0.01226 -0.01156 0.00702 0.00659 -0.00232 0.00352 0.03789 -0.01134 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 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 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 1.13244 0.85930 0.94946 0.91392 1.08536 1.09178 1.21950 0.32339 0.29661 0.40024 1.13244 0.85929 0.94935 0.91773 0.93711 1.22367 1.23646 0.17313 0.42226 0.42259 1.13256 0.85910 0.98024 0.86453 1.24078 1.09314 1.02249 0.39295 0.34702 0.26211 1.13256 0.85909 0.97971 0.86761 1.16705 1.17381 1.01400 0.35617 0.37810 0.26080 1.17427 0.81397 0.71476 0.66619 0.87157 0.86626 0.90654 0.03949 0.08977 0.10739 1.17430 0.81395 0.71859 0.65077 0.86012 0.87575 0.89695 0.07466 0.08211 0.12583 1.17426 0.81397 0.72500 0.62089 0.86486 0.90613 0.88154 0.03441 0.09789 0.02524 1.17433 0.81406 0.72376 0.60591 0.89133 0.86678 0.85816 0.07938 0.04639 0.07406 1.17466 0.81382 0.76474 0.55588 0.80081 0.79125 0.85913 0.03586 0.13151 0.15654 1.17442 0.81407 0.75026 0.52624 0.93457 0.84040 0.81711 0.06681 0.08884 0.19847 1.17445 0.81407 0.75154 0.52632 0.89336 0.87228 0.81810 0.00846 0.16390 0.18422 1.17464 0.81378 0.79190 0.38413 0.87725 0.78935 0.79140 0.05861 0.12421 0.08143 1.17464 0.81377 0.79220 0.37582 0.83962 0.83130 0.78875 0.09361 0.09223 0.08256 1.17424 0.81430 0.72425 0.70944 0.91586 0.87350 0.91847 0.22677 0.15970 0.20691 1.17448 0.81393 0.76308 0.57561 0.88409 0.87296 0.82611 0.08865 0.15295 0.11500 1.17449 0.81394 0.76307 0.57592 0.91614 0.85026 0.81472 0.13839 0.11123 0.09299 1.17443 0.81419 0.75101 0.60266 0.73723 0.90805 0.94073 0.08463 0.10672 0.20029 1.17444 0.81419 0.75157 0.60048 0.82426 0.81955 0.94023 0.10063 0.08283 0.18884 0.50210 0.20276 0.51100 0.21631 0.50440 0.23400 0.51262 0.25653 0.51835 0.23473 0.51312 0.24342 0.51409 0.27582 0.50916 0.26995 0.51006 0.24126 0.51047 0.27534 0.50821 0.23396 0.50838 0.23444 0.51331 0.25217 0.51392 0.26521 0.51318 0.25343 0.51401 0.27115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.272006 -0.274008 -0.194920 -0.188907 -0.250206 -0.273027 -0.144182 -0.134158 -0.084212 -0.211182 -0.206693 0.113295 0.115509 -0.723445 -0.266876 -0.251149 -0.319937 -0.297029 0.295137 0.272689 0.261598 0.230853 0.246920 0.243463 0.210093 0.220889 0.248682 0.214190 0.257834 0.257171 0.234520 0.220869 0.233389 0.214837 0.00000 -6.42008715e-01 -2.47990271e-01 -1.54052115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6318 -0.6303 -0.3916 1.7926 -90.0675 -104.2002 -118.3750 1.0068 -10.3287 -6.1387 14.1467 0.0141 -14.1608 1.0068 -10.3287 -6.1387 -70.3986 -17.0645 -23.3930 19.2945 -59.9425 -21.0643 -21.0271 5.8055 0.8559 -10.0005 -3289.8424 -1368.7312 -866.3318 -81.1162 -160.8362 -115.6203 -4.6077 -65.9440 -7.7292 -797.7101 -816.0936 -367.9559 -13.6144 -25.1812 -57.1979 0 -842.853162 5.286E-9 1.712E-5 10.5177328,0.0104493,-10.5281821,0.748501,-7.6791321,-4.5639986 C01 [X(C14H16O4)] -0.6420087 -0.2479903 -0.1540521 @ -0.000031924 -0.000032639 0.000010796 0.000008051 0.000014641 0.000015474 0.000003462 0.000007590 0.000035415 0.000005075 0.000008548 0.000008745 0.000016592 0.000052901 0.000038672 -0.000028474 -0.000031467 0.000003088 -0.000000771 0.000016157 -0.000012330 -0.000017870 -0.000025698 -0.000024180 0.000007830 0.000017945 -0.000051347 0.000005790 -0.000016083 0.000000582 0.000023156 -0.000007359 -0.000001185 0.000018955 -0.000049715 -0.000025048 -0.000022506 0.000006754 0.000011829 0.000016203 0.000032766 0.000020102 -0.000018929 0.000000916 0.000002581 0.000007610 0.000010488 0.000011581 0.000044855 0.000030575 0.000012915 0.000006016 0.000009060 -0.000024950 -0.000004461 -0.000009004 -0.000002655 -0.000001449 0.000007030 -0.000004221 -0.000007306 -0.000006496 0.000005963 0.000010174 0.000004948 0.000005265 -0.000019593 -0.000000540 -0.000005077 0.000005459 -0.000005343 -0.000006461 0.000007402 -0.000010750 -0.000013416 -0.000002267 -0.000005467 -0.000009768 -0.000000251 -0.000005791 -0.000003087 0.000002013 -0.000008540 -0.000006315 0.000003384 -0.000006198 0.000020330 -0.000003051 -0.000001975 0.000013668 -0.000011592 0.000004872 0.000000441 -0.000008221 0.000003148 -0.000005121 -0.000008872 -0.000009426 -0.000008280 -0.000004490 0.000004153 -0.000014008 232.1473999999999 AuxInfo=1/0/N:14,11,10,16,15,17,18,8,7,13,12,6,5,9,4,3,1,2/E:(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;s7;s8s10;s3s5;s4s6;s8;s12;s13s15;s1;s2s17;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000233930 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:14,11,10,16,15,17,18,8,7,13,12,6,5,9,4,3,1,2/E:(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;s7;s8s10;s3s5;s4s6;s8;s12;s13s15;s1;s2s17;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14965.inp" -scrdir="/scratch/" chk=000233930-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 000233930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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| 0.000394 0.000089 0.037736 0.012700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.266625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.4986691454 212 496 212 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:14,11,10,16,15,17,18,8,7,13,12,6,5,9,4,3,1,2/E:(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;s7;s8s10;s3s5;s4s6;s8;s12;s13s15;s1;s2s17;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375217 0.000000 4.366534 4.975965 0.000000 5.760117 6.873405 5.468931 0.000000 2.969786 3.830200 2.470795 3.670914 0.000000 4.027179 4.664907 3.688839 2.457488 1.560846 0.000000 2.508125 2.454108 2.870418 4.971217 1.545429 2.594564 0.000000 5.122379 5.096015 4.051589 3.315006 2.590202 1.571387 3.073544 0.000000 1.478549 1.476873 4.188787 5.472174 2.549774 3.370351 1.546671 4.116072 0.000000 3.835973 2.912240 3.628051 5.316323 2.548255 2.889271 1.516956 2.553501 2.516816 0.000000 4.848265 4.159630 4.078510 4.708383 2.887883 2.535740 2.536092 1.521420 3.571767 1.356240 0.000000 4.045787 4.917791 1.265443 4.208160 1.536125 2.559706 2.561509 3.181626 3.831163 3.375448 3.585026 0.000000 5.002449 6.059175 4.208833 1.267007 2.548087 1.527291 3.937736 2.535631 4.673942 4.361719 3.867688 2.952380 0.000000 6.226633 6.113449 5.579267 3.314553 3.954270 2.578558 4.418014 1.549086 5.177038 3.733001 2.525017 4.642291 3.105725 0.000000 5.176841 6.293364 2.391884 3.635792 2.570582 2.921564 3.913748 3.557477 5.079325 4.587505 4.442365 1.490997 2.502976 4.753884 0.000000 5.537398 6.735977 3.633590 2.396566 2.916616 2.570035 4.412303 3.327106 5.390995 4.967801 4.567406 2.503037 1.492069 4.152964 1.368891 0.000000 1.483815 2.361567 4.893968 7.206580 4.124294 5.349424 3.330507 6.280172 2.371238 4.540861 5.754356 4.932407 6.376423 7.465675 6.191045 6.761997 0.000000 2.350500 1.483187 5.668295 7.779203 4.728678 5.739897 3.546368 6.399425 2.378792 4.314120 5.581664 5.714309 6.993324 7.450157 7.071267 7.577166 1.537709 0.000000 2.408576 3.952005 2.987902 3.726856 1.113941 2.173378 2.158373 3.532516 2.551779 3.444005 3.905827 2.105358 2.776859 4.732005 2.892586 3.130273 3.679468 4.545858 0.000000 3.810178 4.407939 4.582205 2.589405 2.191230 1.106564 2.849898 2.172048 3.113010 3.117277 2.866139 3.503490 2.140918 2.692876 3.935609 3.453367 5.207557 5.453268 2.475858 0.000000 2.721691 2.627874 2.366396 5.806190 2.157594 3.491057 1.109252 3.893419 2.143313 2.142447 3.266817 2.566814 4.677118 5.339175 4.051136 4.847141 3.102373 3.462059 2.638216 3.896112 0.000000 5.751924 5.819820 3.716137 3.582785 2.928485 2.193736 3.585096 1.112548 4.857900 3.132598 2.148235 2.945747 2.684396 2.165782 3.065232 2.977625 6.840258 7.084810 3.917067 3.076763 4.168879 0.000000 2.081165 2.130859 4.938666 5.030026 2.865432 3.169585 2.222610 3.949645 1.107484 2.825246 3.566106 4.343935 4.450993 4.721437 5.401193 5.436236 3.183279 3.031551 2.831063 2.566773 3.095792 4.864456 0.000000 4.227708 2.670635 4.287298 6.387600 3.535966 3.972368 2.225552 3.542294 2.863754 1.096411 2.131433 4.277807 5.456053 4.571443 5.572426 6.040428 4.622373 4.084952 4.340243 4.094131 2.516731 4.078307 3.262594 0.000000 5.818547 4.808068 4.956993 5.471259 3.984086 3.519073 3.525423 2.229387 4.458618 2.123992 1.099393 4.572638 4.744741 2.702000 5.354332 5.443192 6.633834 6.278306 5.004330 3.763587 4.158445 2.686731 4.395272 2.449397 0.000000 6.018950 5.792547 6.149619 3.607964 4.218660 2.859974 4.484437 2.197382 4.923539 3.798791 2.778192 5.200408 3.574735 1.105483 5.467699 4.840146 7.265793 7.108975 4.867847 2.526458 5.509494 3.094219 4.273711 4.535630 2.923565 0.000000 6.706378 6.917040 5.943054 2.651121 4.323388 2.820838 5.092356 2.210816 5.833128 4.639211 3.495842 4.886240 2.766564 1.103569 4.666802 3.795897 8.036229 8.174252 4.961894 2.975044 6.002995 2.539312 5.340557 5.558061 3.764543 1.784944 0.000000 7.081548 6.693802 6.084015 4.304035 4.770366 3.539877 5.065659 2.193505 5.924631 4.114843 2.779270 5.292621 4.068490 1.105584 5.415453 4.924686 8.228900 8.102072 5.654183 3.737192 5.896996 2.491197 5.534897 4.793602 2.523528 1.787811 1.789868 0.000000 5.964923 7.104607 2.612656 4.550533 3.542540 4.010255 4.761123 4.510588 5.968875 5.433643 5.322185 2.203499 3.511804 5.693367 1.097113 2.161036 6.835445 7.801676 3.801709 5.032324 4.695774 3.854664 6.391636 6.347314 6.170024 6.479301 5.566915 6.254965 0.000000 6.520110 7.814789 4.546123 2.622235 4.003984 3.542011 5.508290 4.193043 6.447638 6.030382 5.532291 3.510696 2.206782 4.769179 2.160024 1.097212 7.755553 8.624778 4.120167 4.328726 5.927148 3.752884 6.439906 7.105389 6.334830 5.497070 4.191609 5.483097 2.530982 0.000000 2.089893 3.328147 5.699906 7.714115 4.913756 6.096158 4.322604 7.167652 3.277429 5.586419 6.754474 5.695700 6.978252 8.302741 6.832673 7.346822 1.100650 2.230316 4.272930 5.884901 4.127912 7.738109 3.902681 5.702518 7.659478 8.061005 8.795885 9.127829 7.438189 8.274191 0.000000 2.141175 2.798269 4.279456 7.464112 4.099294 5.509501 3.311378 6.344166 2.846868 4.539460 5.785999 4.577253 6.499153 7.671637 5.885878 6.660092 1.107027 2.203286 3.772680 5.585350 2.728285 6.742035 3.847107 4.595280 6.662429 7.619808 8.250361 8.371510 6.390981 7.653759 1.813556 0.000000 3.321092 2.090758 6.046093 8.718406 5.477924 6.566878 4.174474 7.078221 3.267766 4.780686 6.106470 6.295757 7.860696 8.180378 7.718894 8.351193 2.230304 1.101245 5.398001 6.370376 3.865738 7.691323 4.003920 4.338460 6.702881 7.883266 8.968915 8.737881 8.367763 9.415046 2.834076 2.481744 0.000000 2.780180 2.135545 6.601360 8.054709 5.366713 6.193548 4.290789 6.917885 2.889654 4.989991 6.160363 6.506361 7.414405 7.805273 7.786985 8.144969 2.199570 1.107200 5.082144 5.721014 4.403812 7.711160 3.180406 4.781677 6.823647 7.322405 8.501357 8.497873 8.581740 9.163358 2.475929 3.110139 1.814422 0.000000 C14H16O4 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 0 232.1473999999999 AuxInfo=1/0/N:14,11,10,16,15,17,18,8,7,13,12,6,5,9,4,3,1,2/E:(6,7)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s7;s7;s8s10;s3s5;s4s6;s8;s12;s13s15;s1;s2s17;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6770621 0.2937894 0.2645526 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= 9870 NPrTT= 50512 LenC2= 9045 LenP2D= 30118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.08D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.555916562202 -842.644953086216 -0.089036524013 -842.711588790402 -0.066635704186 -842.234282305174 0.477306485228 -842.816604772884 -0.582322467710 -842.852149613332 -0.035544840449 -842.852752660547 -0.000603047214 -842.852764566496 -0.000011905949 -842.852785740156 -0.000021173660 -842.852788610684 -0.000002870528 -842.853217435984 -0.000428825300 -842.853217922806 -0.000000486822 -842.853217682632 0.000000240174 -842.853218021164 -0.000000338532 -842.853218043027 -0.000000021863 -842.853218044142 -0.000000001115 -842.853218044350 -0.000000000207 -842.853218044358 -0.000000000009 -842.853218044385 -0.000000000027 -842.853218044 19 8.388072750782e+02 -4.687008683064e+03 1.645849520796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736063. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 2.88D+02 9.50D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.05D+02 1.71D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 5.15D-01 6.00D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 2.81D-04 1.31D-03. 71 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 3.32D-08 1.28D-05. 5 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 3.54D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.43D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.814 -8.621 142.133 17.231 -6.728 132.479 319.079 -39.108 240.646 82.191 -42.092 302.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2684.100S 2017-12-19T01:19:01.000+01:00 -18.78280 -18.78015 -18.77355 -18.77109 -10.00544 -10.00334 -10.00329 -9.96195 -9.96154 -9.94764 -9.94712 -9.92970 -9.92916 -9.92576 -9.91638 -9.90491 -9.90299 -9.88917 -0.99328 -0.96667 -0.96295 -0.90620 -0.79660 -0.75735 -0.73125 -0.69804 -0.69063 -0.64161 -0.62959 -0.58770 -0.58057 -0.56075 -0.54843 -0.52881 -0.48926 -0.46554 -0.45856 -0.45268 -0.44351 -0.43811 -0.43376 -0.41227 -0.40456 -0.40062 -0.39631 -0.38358 -0.37268 -0.37200 -0.36980 -0.36448 -0.35380 -0.34559 -0.33660 -0.33486 -0.32941 -0.31354 -0.30748 -0.29706 -0.28920 -0.27801 -0.27340 -0.23460 -0.23015 -0.21802 -0.21411 -0.20850 -0.13985 -0.06386 -0.02614 0.00965 0.03271 0.04975 0.08502 0.08938 0.09109 0.09703 0.10162 0.10218 0.10389 0.11699 0.12514 0.13311 0.13609 0.14052 0.14687 0.14898 0.15016 0.15989 0.16300 0.16732 0.17067 0.17781 0.18592 0.18949 0.19738 0.20420 0.21386 0.22244 0.23189 0.23463 0.24288 0.24809 0.25115 0.26080 0.28062 0.28870 0.29256 0.29604 0.30533 0.30725 0.31191 0.31581 0.32917 0.33447 0.33901 0.34639 0.35639 0.36621 0.37207 0.37717 0.38497 0.39225 0.39392 0.40265 0.40854 0.41337 0.41912 0.43533 0.44522 0.45066 0.45950 0.48015 0.48966 0.49581 0.49661 0.51089 0.51350 0.52619 0.53905 0.55000 0.57633 0.60248 0.62881 0.63612 0.65356 0.67868 0.68543 0.72220 0.73827 0.75937 0.77363 0.78877 0.80215 0.81270 0.81894 0.83561 0.84441 0.85962 0.86634 0.88900 0.90227 0.91475 0.92830 0.94218 0.94971 0.97167 0.98091 1.00253 1.02963 1.04479 1.05548 1.06395 1.08997 1.09926 1.11387 1.12856 1.13420 1.14184 1.15956 1.17281 1.18106 1.19161 1.21463 1.26095 1.31646 1.32834 1.34760 1.39353 1.44683 1.55515 1.66955 1.67512 1.72363 1.80448 22.31845 22.44575 22.46010 22.49716 22.53259 22.53576 22.56718 22.59564 22.63440 22.66394 22.66620 22.68923 22.69853 22.74630 41.51026 41.53036 41.55003 41.55448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271939 -0.273916 -0.194947 -0.188887 -0.250582 -0.272857 -0.143720 -0.134279 -0.084590 -0.211375 -0.206729 0.113532 0.115285 -0.723334 -0.266859 -0.251022 -0.319987 -0.297066 0.295076 0.272799 0.261514 0.230889 0.246904 0.243552 0.210126 0.220877 0.248674 0.214158 0.257803 0.257167 0.234539 0.220916 0.233417 0.214859 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 -0.271939 -0.273916 -0.194947 -0.188887 0.044494 -0.000057 0.117794 0.096610 0.162314 0.032178 0.003397 0.113532 0.115285 -0.039625 -0.009056 0.006145 0.135468 0.151210 0.00000 6.65662508e-01 -1.67377326e-01 1.62517555e-01 1.86814312e+02 -8.62059857e+00 1.42132759e+02 1.72311883e+01 -6.72771821e+00 1.32479239e+02 -11.1817 -0.0009 -0.0006 -0.0005 7.5105 17.5111 31.1845 50.4745 58.5555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8522 50.4285 58.4712 72.8813 76.6252 101.9874 141.5087 175.1865 212.4809 233.7948 239.9752 259.2127 272.1915 307.2335 334.0418 376.6734 416.8091 431.1429 457.5125 495.7150 508.6880 536.4359 585.4719 611.8699 616.9222 677.5830 695.1533 709.5392 747.0769 768.7852 780.5315 840.2785 860.0250 869.5556 879.2371 898.7707 901.2261 923.1015 940.1934 958.4833 976.9016 980.9879 1009.5853 1019.0811 1039.3991 1054.7227 1075.5578 1089.0446 1096.5974 1108.7159 1113.1184 1128.5922 1159.5637 1196.8172 1199.8066 1204.6972 1225.0552 1232.4607 1253.9109 1257.6915 1268.8655 1275.1086 1284.0675 1310.3686 1316.9905 1321.4207 1326.7603 1340.0846 1350.6359 1359.1434 1372.3943 1398.9746 1471.9018 1475.4044 1476.3660 1478.2394 1573.5191 1588.4480 1611.1393 1673.4266 2938.5795 2941.2801 2983.0342 2984.5629 2994.1086 3000.1129 3007.1416 3019.2805 3076.5479 3090.0934 3098.0034 3098.2104 3108.4070 3127.5831 3143.4959 3153.2679 3.7826 4.0848 5.0419 5.2062 6.7375 5.1581 3.7430 4.1354 1.2011 2.5766 5.6473 3.6349 3.6704 3.6669 3.3084 5.2191 4.4220 6.3018 5.0256 4.1754 5.1960 3.4282 4.3635 2.8854 2.7935 7.0964 4.2831 2.2047 2.4395 5.2541 2.8020 3.0230 1.9558 2.9814 3.5470 3.3912 2.6113 2.8079 2.6420 2.2365 2.4995 1.4274 1.3164 2.5020 3.0589 2.4803 2.7198 1.7763 2.6777 1.7321 1.9025 1.6821 1.1332 1.2637 2.2007 1.2451 1.4113 1.2237 1.3080 1.6025 1.5677 1.4108 1.4415 1.3945 1.4556 1.3282 1.2590 1.5028 1.3839 2.0065 1.5519 1.2158 1.0895 1.0490 1.0966 1.0523 11.0985 9.5231 7.1474 7.5964 1.0812 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