Gaussian 09 GINC-KIMIK2019 CBGUSER 000252582 EM64L-G09RevD.01 15-Feb-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,12,7,8,4,5,9,10,6,3,2,1/E:(2,3)(4,5)(6,7)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s4;s5s7;s6;s2s9;s6;s6;s10;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22711.inp" -scrdir="/scratch/" chk=000252582.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 000252582 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 3 6 3 10 4 5 7 14 15 8 16 17 9 11 12 8 18 19 20 21 10 22 23 13 24 25 26 27 28 29 30 31 32 33 1.4282 1.4518 1.4292 1.4508 1.5427 1.5402 1.5372 1.1034 1.1008 1.5336 1.1065 1.1049 1.5404 1.5319 1.5315 1.5422 1.1018 1.1048 1.1019 1.1048 1.5319 1.1094 1.1024 1.5218 1.1126 1.0979 1.0924 1.0973 1.0944 1.0942 1.0978 1.0987 1.098 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 7 7 14 3 3 3 8 8 16 1 1 1 9 9 11 4 4 4 8 8 18 5 5 5 7 7 20 6 6 6 10 10 22 2 2 2 9 9 13 6 6 6 25 25 26 6 6 6 28 28 29 10 10 10 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 10 2 4 5 4 5 5 7 14 15 14 15 15 8 16 17 16 17 17 9 11 12 11 12 12 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 9 13 24 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 121.4002 116.4594 110.7983 112.8852 105.6592 112.1096 105.8343 109.0869 105.7736 110.0185 111.4729 111.0415 111.1424 107.4354 106.1516 109.3025 110.1183 112.1451 112.4332 106.6943 110.0551 101.6581 109.5363 111.6163 112.1736 111.2975 107.1872 111.3789 110.2006 111.2528 110.229 106.626 106.8649 111.4455 110.3237 111.2973 110.3699 106.5847 110.6371 109.1349 110.8027 108.9224 111.1492 106.0559 108.0513 103.7921 107.9673 113.4213 111.5095 111.6055 110.7348 111.9019 110.8129 108.5534 106.2063 108.4273 111.4466 112.3832 110.3352 107.5771 107.5005 107.3771 111.0859 110.7311 111.8275 106.2163 108.2835 108.4878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 10 10 10 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 11 11 11 12 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 11 11 11 4 4 4 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 2 2 2 9 9 9 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 6 6 6 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 2 4 5 9 11 12 1 4 5 9 13 24 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 20 21 5 20 21 5 20 21 2 13 24 2 13 24 2 13 24 31 32 33 31 32 33 31 32 33 42.4245 -84.2556 156.6042 -42.6537 -161.062 81.1159 -50.4271 76.6809 -164.4966 59.0347 179.7306 -61.7022 -110.4133 129.5868 10.5088 123.6074 3.6075 -115.4705 6.7213 -113.2787 127.6433 128.9586 7.8105 -109.0906 -113.4725 125.3794 8.4783 7.3328 -113.8153 129.2836 -18.1995 -140.1069 101.7651 101.1278 -20.7796 -138.9076 -139.3358 98.7567 -19.3712 -18.5494 -140.3419 101.4606 100.7524 -21.04 -139.2375 -139.0121 99.1954 -19.0021 47.7121 -72.12 171.4577 159.8011 39.9689 -76.4534 -74.5099 165.6579 49.2356 55.1832 176.4408 -62.408 -62.1003 59.1573 -179.6915 171.7288 -67.0136 54.1376 164.8393 -74.3187 45.489 -72.6441 48.1979 168.0056 53.2188 174.0608 -66.1315 23.1069 144.9928 -96.8735 145.0933 -93.0209 25.1129 -96.8395 25.0464 143.1801 -55.9069 -170.3904 62.594 64.0528 -50.4308 -177.4464 -179.4528 66.0636 -60.952 -56.3679 61.4048 -177.4749 60.636 178.4088 -60.4709 -172.3988 -54.626 66.4943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6766 LenP2D= 23042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.34D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00320 0.00344 0.00414 0.00476 0.00590 0.01231 0.01976 0.02034 0.02336 0.03447 0.03844 0.04253 0.04462 0.04536 0.04754 0.04964 0.05097 0.05168 0.05278 0.05379 0.05404 0.05583 0.05664 0.05677 0.05710 0.05734 0.05783 0.05950 0.06145 0.06782 0.06989 0.07075 0.07249 0.07498 0.08175 0.08204 0.08826 0.08988 0.09333 0.10030 0.10434 0.11139 0.13038 0.15031 0.15809 0.15939 0.15986 0.16000 0.16002 0.16008 0.16021 0.16024 0.16135 0.16293 0.16696 0.19147 0.20504 0.21552 0.25560 0.26621 0.27319 0.27783 0.28232 0.28707 0.29110 0.29492 0.29880 0.30568 0.32343 0.32698 0.33024 0.33138 0.33186 0.33304 0.33403 0.33450 0.33508 0.33672 0.33794 0.33867 0.33914 0.33933 0.33970 0.34130 0.34341 0.34430 0.34449 0.34652 0.35613 0.38310 0.38857 0.40626 RFO step: Lambda=-1.05753860D-07. 1 2 3 0.00114444 0.00000114 0.00000000 0.00002074 0.00002072 0.00002072 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 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 2.77302 2.83823 2.79330 2.79840 2.97137 2.91035 2.95124 2.08784 2.08255 2.91644 2.08931 2.08128 2.93395 2.90721 2.92697 2.93599 2.08698 2.09128 2.08661 2.08941 2.91264 2.09116 2.09321 2.89109 2.10383 2.08489 2.08910 2.08672 2.09007 2.08438 2.08623 2.08689 2.08567 2.08874 2.06263 1.98426 1.94557 2.00640 1.87441 1.94072 1.84276 1.84203 1.84658 1.92272 1.92837 1.93493 1.94229 1.88926 1.81590 1.88334 1.92680 1.93477 1.99986 1.89904 1.90366 1.79712 1.94298 1.93559 1.95734 1.92091 1.83404 1.96321 1.91634 1.96695 1.90933 1.87380 1.79645 1.97172 1.91388 1.96753 1.92655 1.88679 1.95827 1.89989 1.91079 1.88462 1.92089 1.88781 1.89539 1.84979 1.90763 1.97887 1.91922 1.91080 1.91992 1.93172 1.92617 1.90068 1.88808 1.89643 1.91429 1.96978 1.91673 1.88151 1.88829 1.89121 1.92266 1.92825 1.93096 1.88743 1.89674 1.89685 0.83798 -1.39091 2.84855 -0.80652 -2.86317 1.36248 -0.93845 1.32536 -2.96844 1.02562 -3.12588 -1.06820 -2.22476 1.96609 -0.12055 1.82709 -0.26524 -2.35189 -0.16274 -2.25507 1.94147 2.69428 0.63819 -1.43510 -1.51104 2.71606 0.64276 0.54580 -1.51029 2.69960 -0.27857 -2.42463 1.77313 1.80574 -0.34032 -2.42575 -2.37369 1.76344 -0.32199 -0.71887 -2.84581 1.33158 1.30136 -0.82558 -2.93137 -2.82429 1.33196 -0.77383 0.86839 -1.21644 3.00642 2.83567 0.75084 -1.30949 -1.29214 2.90621 0.84589 0.98473 3.08592 -1.09729 -1.04931 1.05188 -3.13134 3.05773 -1.12427 0.97570 2.94189 -1.24322 0.86891 -1.20291 0.89516 3.00730 0.96067 3.05874 -1.11231 0.61348 2.74325 -1.42801 2.75713 -1.39628 0.71565 -1.44298 0.68679 2.79872 -0.99337 -3.04445 1.09322 1.10038 -0.95071 -3.09621 -3.12566 1.10644 -1.03907 -1.04840 1.03586 3.13721 1.02907 3.11334 -1.06849 -3.10397 -1.01970 1.08165 0.00006 -0.00002 -0.00012 0.00003 0.00011 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00014 0.00000 -0.00002 0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00005 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00007 0.00008 0.00004 0.00010 -0.00015 -0.00013 0.00012 -0.00006 0.00013 -0.00003 -0.00004 -0.00001 0.00000 0.00004 0.00006 -0.00007 -0.00002 0.00005 -0.00004 -0.00001 -0.00002 0.00004 -0.00002 0.00007 -0.00004 0.00001 -0.00013 0.00011 -0.00001 0.00006 0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00003 0.00001 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0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00022 -0.00006 0.00003 -0.00013 0.00006 0.00023 -0.00012 0.00012 0.00030 -0.00004 -0.00011 -0.00001 -0.00024 0.00015 -0.00018 -0.00003 0.00016 -0.00003 -0.00008 0.00015 0.00016 -0.00021 -0.00006 -0.00007 0.00005 0.00027 -0.00020 0.00006 -0.00035 0.00020 0.00005 0.00034 -0.00007 0.00000 -0.00009 -0.00011 -0.00007 -0.00009 0.00012 -0.00006 0.00004 -0.00005 0.00004 -0.00015 0.00012 -0.00009 0.00011 -0.00005 0.00006 -0.00003 -0.00003 0.00005 -0.00001 0.00003 -0.00001 0.00008 -0.00015 -0.00007 0.00009 0.00003 0.00003 0.00005 -0.00004 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00007 0.00016 0.00046 0.00038 0.00033 -0.00065 -0.00061 -0.00060 0.00081 0.00092 0.00101 -0.00140 -0.00150 -0.00136 -0.00139 -0.00150 -0.00136 -0.00162 -0.00172 -0.00159 0.00046 0.00028 0.00050 0.00044 0.00026 0.00049 0.00056 0.00038 0.00060 0.00210 0.00247 0.00250 0.00247 0.00285 0.00287 0.00208 0.00246 0.00248 0.00070 0.00062 0.00075 0.00065 0.00058 0.00070 0.00065 0.00057 0.00070 -0.00025 -0.00033 -0.00042 -0.00001 -0.00008 -0.00017 -0.00004 -0.00011 -0.00020 -0.00028 -0.00033 -0.00033 -0.00051 -0.00057 -0.00056 -0.00042 -0.00047 -0.00047 -0.00054 -0.00047 -0.00058 -0.00055 -0.00048 -0.00059 -0.00064 -0.00057 -0.00068 -0.00176 -0.00167 -0.00189 -0.00204 -0.00195 -0.00217 -0.00207 -0.00198 -0.00220 -0.00027 -0.00038 -0.00049 -0.00014 -0.00026 -0.00037 -0.00009 -0.00020 -0.00032 -0.00015 -0.00010 -0.00017 -0.00019 -0.00015 -0.00021 -0.00014 -0.00009 -0.00016 2.77325 2.83825 2.79292 2.79846 2.97156 2.91032 2.95131 2.08780 2.08259 2.91640 2.08932 2.08131 2.93394 2.90727 2.92696 2.93608 2.08698 2.09123 2.08660 2.08939 2.91256 2.09115 2.09321 2.89107 2.10379 2.08488 2.08911 2.08671 2.09006 2.08438 2.08622 2.08688 2.08566 2.08874 2.06255 1.98403 1.94551 2.00643 1.87428 1.94078 1.84298 1.84191 1.84670 1.92302 1.92833 1.93482 1.94228 1.88902 1.81606 1.88316 1.92677 1.93493 1.99983 1.89896 1.90381 1.79728 1.94277 1.93553 1.95727 1.92096 1.83431 1.96301 1.91640 1.96660 1.90952 1.87385 1.79679 1.97165 1.91389 1.96744 1.92644 1.88673 1.95817 1.90001 1.91073 1.88466 1.92084 1.88785 1.89524 1.84991 1.90754 1.97898 1.91917 1.91085 1.91989 1.93169 1.92623 1.90067 1.88811 1.89642 1.91437 1.96964 1.91666 1.88159 1.88832 1.89124 1.92271 1.92821 1.93091 1.88747 1.89675 1.89684 0.83797 -1.39098 2.84870 -0.80607 -2.86279 1.36281 -0.93910 1.32476 -2.96904 1.02643 -3.12495 -1.06719 -2.22616 1.96459 -0.12192 1.82570 -0.26674 -2.35325 -0.16436 -2.25679 1.93988 2.69474 0.63847 -1.43460 -1.51060 2.71632 0.64325 0.54636 -1.50991 2.70020 -0.27647 -2.42216 1.77563 1.80820 -0.33748 -2.42288 -2.37161 1.76589 -0.31951 -0.71817 -2.84519 1.33233 1.30202 -0.82500 -2.93066 -2.82364 1.33253 -0.77313 0.86814 -1.21677 3.00600 2.83567 0.75076 -1.30966 -1.29218 2.90610 0.84568 0.98445 3.08559 -1.09762 -1.04982 1.05131 -3.13190 3.05731 -1.12474 0.97523 2.94136 -1.24369 0.86833 -1.20345 0.89468 3.00671 0.96004 3.05817 -1.11299 0.61172 2.74158 -1.42990 2.75509 -1.39823 0.71347 -1.44504 0.68482 2.79652 -0.99363 -3.04483 1.09273 1.10024 -0.95096 -3.09658 -3.12575 1.10624 -1.03938 -1.04855 1.03576 3.13704 1.02888 3.11319 -1.06871 -3.10411 -1.01979 1.08149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000015 0.007759 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.742571e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 3 6 3 10 4 5 7 14 15 8 16 17 9 11 12 8 18 19 20 21 10 22 23 13 24 25 26 27 28 29 30 31 32 33 1.4674 1.5019 1.4782 1.4809 1.5724 1.5401 1.5617 1.1048 1.102 1.5433 1.1056 1.1014 1.5526 1.5384 1.5489 1.5537 1.1044 1.1067 1.1042 1.1057 1.5413 1.1066 1.1077 1.5299 1.1133 1.1033 1.1055 1.1042 1.106 1.103 1.104 1.1043 1.1037 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 1 1 1 2 2 4 3 3 3 7 7 14 3 3 3 8 8 16 1 1 1 9 9 11 4 4 4 8 8 18 5 5 5 7 7 20 6 6 6 10 10 22 2 2 2 9 9 13 6 6 6 25 25 26 6 6 6 28 28 29 10 10 10 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 10 2 4 5 4 5 5 7 14 15 14 15 15 8 16 17 16 17 17 9 11 12 11 12 12 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 9 13 24 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 118.1798 113.6896 111.4731 114.9581 107.3959 111.1951 105.5822 105.5406 105.8011 110.1637 110.4876 110.8635 111.2851 108.2464 104.0435 107.9074 110.3974 110.854 114.5835 108.8072 109.0716 102.9674 111.3246 110.9009 112.1473 110.0601 105.0829 112.4836 109.7984 112.6979 109.3965 107.3609 102.9289 112.9713 109.6575 112.7312 110.3833 108.1052 112.2005 108.8558 109.4801 107.9807 110.0589 108.1635 108.5976 105.9853 109.299 113.381 109.9631 109.4806 110.0035 110.6792 110.3616 108.9009 108.1788 108.6576 109.6808 112.8603 109.8204 107.8024 108.1908 108.3583 110.1603 110.4804 110.6358 108.1421 108.675 108.6814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 3 3 3 10 10 10 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 11 11 11 12 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 11 11 11 4 4 4 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 2 2 2 9 9 9 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 6 6 6 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 2 4 5 9 11 12 1 4 5 9 13 24 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 20 21 5 20 21 5 20 21 2 13 24 2 13 24 2 13 24 31 32 33 31 32 33 31 32 48.0125 -79.6934 163.2097 -46.2105 -164.0476 78.0645 -53.7693 75.9378 -170.0794 58.7636 -179.0996 -61.2035 -127.4695 112.6488 -6.9072 104.6845 -15.1972 -134.7532 -9.3244 -129.2061 111.238 154.3709 36.5657 -82.2254 -86.5762 155.6186 36.8275 31.2721 -86.533 154.6758 -15.9608 -138.921 101.5927 103.461 -19.4991 -138.9854 -136.0024 101.0375 -18.4488 -41.1883 -163.053 76.2942 74.5626 -47.3021 -167.9549 -161.8197 76.3157 -44.3372 49.7551 -69.6969 172.2551 162.4721 43.0201 -75.028 -74.0342 166.5138 48.4658 56.4209 176.8104 -62.8704 -60.1211 60.2684 -179.4123 175.1948 -64.4157 55.9035 168.5581 -71.2314 49.785 -68.9215 51.2889 172.3054 55.0426 175.2531 -63.7305 35.1498 157.1767 -81.8187 157.972 -80.0011 41.0035 -82.6765 39.3504 160.3551 -56.9157 -174.4343 62.6371 63.0471 -54.4715 -177.4 -179.087 63.3944 -59.5342 -60.0692 59.3505 179.7491 58.9615 178.3812 -61.2202 -177.8442 -58.4245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 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3.254286 3.315837 4.656947 1.548885 4.813252 5.486180 2.573460 3.218783 2.529917 0.000000 4.290547 2.404438 3.769178 4.458025 4.787902 3.941721 5.511511 5.288049 2.566658 1.529897 5.080007 4.629384 0.000000 3.244304 2.530737 2.211496 1.104840 3.289369 3.645973 2.211035 3.099111 3.801160 2.816488 5.136968 3.444790 3.942737 0.000000 2.598301 3.343803 2.213563 1.102038 3.161863 3.196893 2.214276 3.334574 4.063076 3.717939 4.421534 2.788601 5.145809 1.788189 0.000000 2.465330 3.323854 2.154387 2.916339 1.105618 3.966901 2.783272 2.195236 4.696058 4.543858 4.587270 4.747459 5.699250 3.917330 3.258885 0.000000 2.866634 2.475276 2.183398 3.418734 1.101365 4.142389 3.419971 2.238096 4.260414 3.873194 4.863433 5.241440 4.634166 4.071403 4.153973 1.794582 0.000000 4.618441 4.013795 3.387733 2.231097 3.398250 5.561333 1.104382 2.226587 5.911609 4.900623 6.879288 5.473645 5.831431 2.402851 2.860237 3.856769 4.296052 0.000000 3.920599 4.269014 3.098115 2.198744 2.844092 5.087127 1.106660 2.186449 5.851464 5.255127 6.137144 5.061724 6.463134 3.033378 2.360059 2.766562 3.906193 1.781494 0.000000 4.507612 4.096202 3.418264 3.440690 2.220623 5.887646 2.226852 1.104188 6.255527 5.493347 6.845553 6.431950 6.318591 4.123316 4.164174 2.506602 2.733418 2.739714 2.448486 0.000000 4.193948 2.864244 2.796172 2.898783 2.179993 5.307908 2.198407 1.105669 5.270267 4.200940 6.495050 5.881568 4.781617 3.161602 3.929696 3.096225 2.495742 2.472091 3.085546 1.789004 0.000000 2.800835 2.699151 3.295193 4.529684 4.282995 2.178438 5.753634 5.473798 1.106596 2.157125 2.647345 3.506744 2.749959 4.599670 4.843164 4.760411 4.060845 6.502039 6.367372 6.407649 5.464845 0.000000 3.444458 3.420762 3.926265 4.638890 5.287473 2.187342 6.107739 6.252870 1.107677 2.184878 2.912984 2.727880 2.852791 4.428134 4.731467 5.755501 5.364284 6.700421 6.722416 7.291380 6.239214 1.793240 0.000000 3.246794 2.126519 2.744589 2.834334 4.167945 2.840573 4.194687 4.558826 2.187858 1.113297 4.315856 2.915112 2.171642 2.199036 3.271335 4.898431 4.521996 4.513066 5.020515 5.662540 4.379163 3.086179 2.523797 0.000000 2.571751 4.184823 3.875563 5.091400 4.550358 2.178351 6.206348 6.015122 2.789242 4.098504 1.103276 3.490847 5.105590 5.594599 5.000369 4.439608 4.474556 7.179776 6.420727 6.742228 6.424805 2.439568 3.324289 4.750694 0.000000 3.371782 4.897105 4.653648 5.498625 5.719364 2.188629 6.864514 7.020638 2.801670 4.295431 1.105505 2.817616 5.314847 5.786486 5.186890 5.671249 5.846969 7.721806 7.087438 7.870064 7.394805 2.928794 2.737623 4.650495 1.797093 0.000000 2.634040 4.845467 4.088074 4.845184 4.889349 2.183646 5.996608 6.202300 3.508790 4.721759 1.104246 2.742544 6.020521 5.440219 4.372959 4.534559 5.191734 6.959183 5.974835 6.901270 6.813912 3.691749 3.893366 5.003824 1.787946 1.795150 0.000000 3.462215 4.615427 4.274566 4.371192 5.696018 2.185450 5.889996 6.559330 2.891139 3.760420 2.728769 1.106017 4.983659 4.362649 3.842129 5.793114 6.197572 6.497164 6.148290 7.521890 6.896769 3.794884 2.613861 3.448393 3.768172 2.561051 3.009063 0.000000 2.905824 3.531608 3.125433 2.793493 4.608148 2.223301 4.323623 5.155084 2.800039 2.899070 3.510579 1.103005 4.268151 2.631562 2.368380 4.873942 5.272777 4.803413 4.705879 6.155448 5.435647 3.859139 2.949862 2.251011 4.366602 3.809743 3.790721 1.784896 0.000000 2.694002 4.426084 3.537585 3.415811 4.741377 2.185729 4.741793 5.541223 3.521276 4.130717 2.800958 1.103983 5.606999 3.786229 2.601671 4.595248 5.453865 5.456053 4.744172 6.371934 6.118802 4.340572 3.781685 3.814989 3.780531 3.229494 2.558391 1.790088 1.789538 0.000000 4.458784 2.646352 4.046807 5.034510 4.820838 4.223149 5.976415 5.483423 2.815146 2.173642 5.126406 5.202718 1.104335 4.703888 5.758670 5.715932 4.420241 6.401247 6.898690 6.431477 4.967030 2.541457 3.216693 3.091497 4.916830 5.387682 6.115807 5.562012 5.025293 6.142221 0.000000 4.870668 2.644866 4.037958 4.490531 4.905848 4.739086 5.325032 5.086089 3.519113 2.177223 5.996852 5.293293 1.103688 3.837740 5.314648 5.918433 4.789563 5.458565 6.364361 6.083921 4.396957 3.758936 3.857245 2.503207 6.035327 6.312065 6.868415 5.742677 4.749690 6.209731 1.787935 0.000000 4.964118 3.384931 4.629695 5.194985 5.782021 4.301709 6.374849 6.301438 2.840564 2.180417 5.348171 4.798876 1.105313 4.578742 5.746488 6.636822 5.673750 6.647902 7.301048 7.355753 5.821918 3.116203 2.680546 2.529558 5.477925 5.358859 6.334494 4.914717 4.440367 5.860401 1.795262 1.794809 0.000000 1.0901813 0.6481943 0.5171166 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6762 LenP2D= 22953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.18D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.478495448263 -580.588634598110 -0.110139149846 -580.826589578914 -0.237954980804 -580.828882316989 -0.002292738075 -580.832679961497 -0.003797644509 -580.832721383369 -0.000041421872 -580.832727131454 -0.000005748085 -580.832816207677 -0.000089076223 -580.832816470321 -0.000000262644 -580.832816563338 -0.000000093018 -580.832816658559 -0.000000095221 -580.832816660012 -0.000000001453 -580.832816660075 -0.000000000063 -580.832816660098 -0.000000000023 -580.832816660 14 5.785015354044e+02 -3.196989521587e+03 1.116161380779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86372093e-01 -9.24742130e-02 -5.41991667e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009548768 -0.019671238 0.018268241 0.002712303 0.024138527 0.011680438 0.003673617 0.001457513 0.004792526 0.001762705 -0.000293725 -0.008839010 0.005081548 -0.001434512 0.004615554 -0.009714102 -0.007170826 -0.000742567 0.009154747 -0.004268047 -0.006378649 0.010338655 0.006339926 0.004475866 -0.006669408 0.000306902 0.003850360 -0.004833623 0.003642222 -0.000755638 -0.001341301 -0.002936648 0.001536759 -0.001869190 -0.004045434 -0.006194253 -0.001086977 0.004714021 -0.002929928 -0.000110735 0.002390522 0.000685271 0.000489084 0.000238682 0.000367068 -0.001199771 0.000013170 -0.004392212 -0.001694065 -0.001001544 -0.002646955 0.002195003 0.000051192 -0.001658821 -0.000240109 -0.001106864 0.000625199 0.002401663 -0.000083640 0.000423050 -0.000342709 0.001026648 -0.000867151 0.003029325 0.001301301 -0.001196642 -0.001338340 -0.001277001 -0.003996401 -0.005250618 0.000519902 -0.001520889 -0.000056760 0.004177947 0.002666137 -0.008394774 -0.001490573 -0.002293662 0.002822007 -0.003686041 -0.003011441 -0.007377683 -0.002001971 -0.000977486 0.000128550 0.004648241 -0.004218033 0.002799044 -0.003386993 0.001440382 -0.000079155 -0.003279747 0.004034601 0.002438234 0.002216666 -0.003312857 -0.006975932 -0.000048575 -0.003528854 0.024138527 0.005359514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.844968695824 -580.845341583873 -0.000372888049 -580.845341210535 0.000000373338 -580.845342472867 -0.000001262331 -580.845377916071 -0.000035443204 -580.845378198283 -0.000000282213 -580.845378202823 -0.000000004540 -580.845378282500 -0.000000079677 -580.845378287494 -0.000000004994 -580.845378287577 -0.000000000082 -580.845378287617 -0.000000000040 -580.845378287630 -0.000000000013 -580.845378288 12 5.778544779376e+02 -3.176294930990e+03 1.106229265820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751875 -18.749287 -9.985542 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85927 0.94202 0.94097 1.01417 1.13218 1.26081 0.24598 0.34125 0.43327 1.13242 0.85928 0.94521 0.93319 1.04249 1.10209 1.25980 0.25973 0.32348 0.41547 1.17469 0.81380 0.76791 0.44179 0.82355 0.67822 0.91234 -0.02461 -0.00252 0.08211 1.17430 0.81420 0.72499 0.63417 0.86061 0.93185 0.87061 0.10316 0.20829 0.13067 1.17428 0.81412 0.72742 0.64075 0.85590 0.92131 0.89504 0.08738 0.21527 0.17310 1.17455 0.81389 0.74724 0.46223 0.71072 0.89516 0.87071 -0.00061 0.00011 -0.01468 1.17432 0.81424 0.72408 0.63000 0.86030 0.90827 0.87877 0.11561 0.20560 0.13314 1.17430 0.81428 0.72541 0.61484 0.89752 0.90832 0.84915 0.19195 0.16733 0.07986 1.17428 0.81414 0.72588 0.62257 0.88541 0.86402 0.92331 0.17227 0.05485 0.20041 1.17445 0.81402 0.74315 0.53143 0.74558 0.90415 0.88861 0.03655 0.05484 0.11603 1.17425 0.81422 0.72690 0.70091 0.90841 0.89817 0.90519 0.19984 0.19781 0.20597 1.17424 0.81427 0.72522 0.70017 0.92273 0.91742 0.87328 0.22716 0.23374 0.15049 1.17423 0.81427 0.72588 0.69759 0.91305 0.87561 0.92775 0.20656 0.15614 0.23647 0.51431 0.27228 0.51471 0.25339 0.50989 0.27509 0.51230 0.24105 0.51572 0.27072 0.51504 0.27649 0.51576 0.26267 0.51330 0.26653 0.51039 0.26822 0.51119 0.29490 0.51853 0.29171 0.50940 0.25557 0.50987 0.29138 0.50941 0.26424 0.50960 0.27901 0.51477 0.25510 0.50912 0.26118 0.50847 0.26481 0.50914 0.25851 0.50924 0.28628 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.302319 -0.273156 0.332732 -0.452840 -0.504570 0.340673 -0.444326 -0.422967 -0.437143 -0.008814 -0.731686 -0.738734 -0.727542 0.213413 0.231908 0.215012 0.246649 0.213557 0.208473 0.221573 0.220167 0.221392 0.193904 0.189755 0.235030 0.198747 0.226345 0.211388 0.230134 0.229706 0.226719 0.232343 0.204478 0.00000 -5.12197071e-01 -7.65812982e-02 -6.66410255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3019 -0.1947 -1.6938 2.1452 -74.7189 -82.1228 -80.9954 -0.1320 0.4892 0.0689 4.5601 -2.8438 -1.7164 -0.1320 0.4892 0.0689 0.9902 14.2840 6.8684 -2.0478 3.2940 2.2946 1.1776 8.5824 -3.8435 -0.2836 -1836.1985 -1072.6093 -487.1708 -114.1317 29.6662 -114.8181 3.4480 7.1800 1.0913 -485.5455 -390.0111 -264.2593 -0.0544 1.7742 -38.4830 0 -580.8453783 2.868E-9 3.043E-5 3.3903478,-2.1142615,-1.2760863,-0.0981271,0.363707,0.0512502 C01 [X(C11H20O2)] -0.5121971 -0.0765813 -0.6664103 @ -0.000025614 -0.000065097 0.000008008 0.000063518 -0.000125817 0.000027910 -0.000078114 0.000181291 0.000074948 0.000030250 -0.000002351 -0.000069351 0.000026599 0.000022092 -0.000026921 0.000029292 0.000028379 0.000030753 0.000013771 -0.000020720 0.000013334 -0.000010786 0.000003707 0.000021014 -0.000004870 -0.000000947 0.000012679 -0.000034170 0.000002380 -0.000040931 -0.000008012 -0.000010655 0.000012965 -0.000001911 -0.000008711 -0.000022970 -0.000003602 0.000003122 -0.000000628 0.000009527 -0.000024368 -0.000018056 0.000006508 0.000007003 -0.000022561 -0.000015879 -0.000000216 -0.000000593 -0.000007759 0.000003559 0.000010946 -0.000013842 0.000019714 0.000007395 0.000003218 0.000020342 0.000001703 -0.000003955 0.000008547 0.000005046 0.000007427 0.000005382 -0.000005785 -0.000002278 0.000001174 -0.000006908 0.000004547 -0.000009411 -0.000012225 0.000002212 -0.000020678 0.000010206 0.000000958 0.000002577 -0.000003531 -0.000000489 -0.000001159 -0.000002369 -0.000002274 -0.000000634 0.000001334 0.000009900 -0.000011817 0.000003592 0.000012972 0.000012521 0.000014405 0.000009954 -0.000001793 0.000009853 -0.000009218 -0.000000593 -0.000011164 -0.000005237 -0.000006365 -0.000009673 -0.000002644 -0.000010459 -0.000012425 164.11649999999997 AuxInfo=1/0/N:13,11,12,7,8,4,5,9,10,6,3,2,1/E:(2,3)(4,5)(6,7)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s4;s5s7;s6;s2s9;s6;s6;s10;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000252582 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,12,7,8,4,5,9,10,6,3,2,1/E:(2,3)(4,5)(6,7)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s4;s5s7;s6;s2s9;s6;s6;s10;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23533.inp" -scrdir="/scratch/" chk=000252582-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 000252582 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000349 0.000086 0.114957 0.030154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.616365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.3658275891 170 392 170 51 51 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 33 33 33 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,7,8,4,5,9,10,6,3,2,1/E:(2,3)(4,5)(6,7)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s4;s5s7;s6;s2s9;s6;s6;s10;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.434396 0.000000 1.467420 1.478150 0.000000 2.563766 2.517523 1.572380 0.000000 2.424153 2.404126 1.540089 2.478275 0.000000 1.501925 2.931675 2.547684 3.343068 3.820012 0.000000 3.648043 3.408628 2.499741 1.561727 2.422525 4.738009 0.000000 3.677083 3.059074 2.430475 2.472975 1.543312 4.959961 1.553656 0.000000 2.488003 2.454457 2.915696 3.849091 4.208061 1.552582 5.233823 5.242846 0.000000 2.885894 1.480851 2.477253 3.162306 3.766592 2.567977 4.420447 4.416873 1.541302 0.000000 2.378978 4.196145 3.755255 4.694413 4.702645 1.538431 5.957625 6.045862 2.545882 3.900797 0.000000 2.519278 3.796204 3.254286 3.315837 4.656947 1.548886 4.813252 5.486180 2.573460 3.218783 2.529917 0.000000 4.290546 2.404439 3.769178 4.458025 4.787902 3.941721 5.511511 5.288049 2.566658 1.529897 5.080007 4.629384 0.000000 3.244304 2.530737 2.211495 1.104841 3.289369 3.645974 2.211035 3.099111 3.801160 2.816488 5.136968 3.444791 3.942737 0.000000 2.598301 3.343802 2.213563 1.102038 3.161862 3.196893 2.214276 3.334574 4.063075 3.717938 4.421533 2.788601 5.145809 1.788189 0.000000 2.465330 3.323853 2.154388 2.916339 1.105617 3.966901 2.783272 2.195236 4.696058 4.543858 4.587269 4.747460 5.699249 3.917330 3.258885 0.000000 2.866635 2.475275 2.183399 3.418733 1.101366 4.142389 3.419971 2.238095 4.260415 3.873195 4.863434 5.241441 4.634167 4.071403 4.153973 1.794582 0.000000 4.618441 4.013795 3.387733 2.231098 3.398250 5.561333 1.104381 2.226586 5.911609 4.900623 6.879287 5.473645 5.831431 2.402851 2.860238 3.856769 4.296051 0.000000 3.920599 4.269013 3.098115 2.198743 2.844091 5.087127 1.106659 2.186449 5.851464 5.255127 6.137144 5.061724 6.463134 3.033377 2.360059 2.766562 3.906193 1.781494 0.000000 4.507611 4.096201 3.418264 3.440690 2.220623 5.887646 2.226852 1.104187 6.255527 5.493347 6.845552 6.431950 6.318591 4.123316 4.164174 2.506602 2.733417 2.739714 2.448486 0.000000 4.193948 2.864244 2.796172 2.898782 2.179993 5.307908 2.198406 1.105669 5.270268 4.200940 6.495050 5.881568 4.781617 3.161602 3.929695 3.096225 2.495742 2.472090 3.085546 1.789003 0.000000 2.800835 2.699152 3.295193 4.529684 4.282995 2.178438 5.753635 5.473798 1.106596 2.157126 2.647346 3.506744 2.749959 4.599671 4.843163 4.760411 4.060845 6.502039 6.367372 6.407648 5.464845 0.000000 3.444457 3.420762 3.926264 4.638889 5.287473 2.187342 6.107739 6.252870 1.107676 2.184878 2.912983 2.727880 2.852790 4.428134 4.731466 5.755500 5.364284 6.700421 6.722415 7.291379 6.239214 1.793239 0.000000 3.246794 2.126520 2.744589 2.834334 4.167946 2.840574 4.194687 4.558826 2.187858 1.113297 4.315856 2.915112 2.171641 2.199036 3.271335 4.898432 4.521997 4.513066 5.020515 5.662540 4.379163 3.086179 2.523797 0.000000 2.571751 4.184823 3.875563 5.091399 4.550358 2.178351 6.206348 6.015121 2.789242 4.098505 1.103277 3.490848 5.105590 5.594599 5.000369 4.439607 4.474556 7.179775 6.420727 6.742227 6.424805 2.439568 3.324288 4.750695 0.000000 3.371782 4.897105 4.653648 5.498624 5.719365 2.188629 6.864514 7.020638 2.801670 4.295431 1.105505 2.817616 5.314847 5.786486 5.186890 5.671249 5.846970 7.721806 7.087437 7.870064 7.394805 2.928795 2.737623 4.650495 1.797094 0.000000 2.634041 4.845467 4.088074 4.845184 4.889349 2.183645 5.996608 6.202300 3.508790 4.721760 1.104245 2.742544 6.020521 5.440219 4.372959 4.534560 5.191735 6.959183 5.974835 6.901271 6.813912 3.691749 3.893366 5.003824 1.787946 1.795150 0.000000 3.462215 4.615427 4.274566 4.371192 5.696017 2.185449 5.889997 6.559330 2.891138 3.760420 2.728768 1.106016 4.983659 4.362650 3.842129 5.793114 6.197572 6.497165 6.148290 7.521890 6.896769 3.794884 2.613861 3.448393 3.768172 2.561050 3.009063 0.000000 2.905824 3.531608 3.125433 2.793493 4.608147 2.223301 4.323624 5.155083 2.800039 2.899070 3.510579 1.103005 4.268151 2.631563 2.368380 4.873942 5.272777 4.803413 4.705878 6.155448 5.435647 3.859139 2.949862 2.251011 4.366602 3.809743 3.790721 1.784896 0.000000 2.694002 4.426084 3.537584 3.415811 4.741377 2.185729 4.741793 5.541223 3.521276 4.130717 2.800958 1.103983 5.606999 3.786229 2.601670 4.595248 5.453865 5.456053 4.744172 6.371934 6.118801 4.340572 3.781685 3.814989 3.780531 3.229494 2.558391 1.790089 1.789538 0.000000 4.458784 2.646352 4.046806 5.034509 4.820839 4.223149 5.976415 5.483422 2.815146 2.173642 5.126406 5.202717 1.104335 4.703888 5.758670 5.715932 4.420240 6.401246 6.898689 6.431476 4.967030 2.541456 3.216692 3.091497 4.916830 5.387682 6.115807 5.562012 5.025293 6.142221 0.000000 4.870668 2.644866 4.037958 4.490531 4.905848 4.739086 5.325031 5.086089 3.519113 2.177223 5.996852 5.293293 1.103688 3.837739 5.314647 5.918433 4.789562 5.458565 6.364360 6.083920 4.396956 3.758936 3.857245 2.503207 6.035326 6.312065 6.868415 5.742677 4.749690 6.209731 1.787935 0.000000 4.964118 3.384931 4.629694 5.194985 5.782021 4.301709 6.374849 6.301437 2.840564 2.180416 5.348171 4.798876 1.105312 4.578742 5.746487 6.636821 5.673749 6.647902 7.301047 7.355752 5.821918 3.116203 2.680546 2.529558 5.477925 5.358859 6.334494 4.914717 4.440367 5.860401 1.795261 1.794809 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,7,8,4,5,9,10,6,3,2,1/E:(2,3)(4,5)(6,7)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s4;s5s7;s6;s2s9;s6;s6;s10;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0901814 0.6481943 0.5171166 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= 7021 NPrTT= 34786 LenC2= 6762 LenP2D= 22953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.18D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.505924295935 -580.608089975980 -0.102165680045 -580.836600413864 -0.228510437884 -580.840680047448 -0.004079633584 -580.845323755924 -0.004643708476 -580.845397300401 -0.000073544477 -580.845404236350 -0.000006935949 -580.845406024826 -0.000001788476 -580.845425370196 -0.000019345370 -580.845425660764 -0.000000290568 -580.845425642959 0.000000017805 -580.845425679412 -0.000000036454 -580.845425680428 -0.000000001016 -580.845425680522 -0.000000000094 -580.845425680526 -0.000000000004 -580.845425680529 -0.000000000002 -580.845425681 16 5.778542814921e+02 -3.176294620285e+03 1.106229085523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149974. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.10D+02 2.47D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 1.48D+01 4.47D-01. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 2.01D-02 1.32D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 3.88D-06 1.32D-04. 43 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 1.80D-10 1.33D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 7.31D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.726 -0.013 119.238 1.247 0.051 107.526 198.630 0.884 187.780 6.430 2.403 178.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1847.700S 2018-02-15T23:15:18.000+01:00 -18.75189 -18.74929 -9.98555 -9.95805 -9.94739 -9.89317 -9.88629 -9.88521 -9.88518 -9.88342 -9.88146 -9.87943 -9.87761 -0.95078 -0.89018 -0.75671 -0.72072 -0.68314 -0.63700 -0.62308 -0.62034 -0.60948 -0.53457 -0.51968 -0.50330 -0.46985 -0.44492 -0.43419 -0.41147 -0.40307 -0.39867 -0.37767 -0.37134 -0.36465 -0.35088 -0.34342 -0.34266 -0.33333 -0.32701 -0.31737 -0.31050 -0.29690 -0.29473 -0.29097 -0.28866 -0.28643 -0.27168 -0.26591 -0.24647 -0.20171 -0.19791 0.06271 0.06933 0.08209 0.08675 0.09476 0.10082 0.11544 0.11649 0.11827 0.13089 0.13187 0.13965 0.14152 0.14533 0.15074 0.15701 0.16510 0.17429 0.18130 0.18567 0.19260 0.19391 0.20159 0.20305 0.21077 0.21525 0.21755 0.22541 0.22952 0.23342 0.23844 0.24844 0.25505 0.26555 0.27561 0.27680 0.28916 0.30579 0.31912 0.32699 0.33188 0.33420 0.34207 0.34650 0.36730 0.37456 0.38375 0.39228 0.40137 0.40839 0.41751 0.42553 0.42864 0.44007 0.44938 0.46235 0.47318 0.48760 0.49237 0.51143 0.52819 0.54847 0.57296 0.60237 0.61645 0.65071 0.72619 0.76895 0.83033 0.86953 0.88703 0.91016 0.91970 0.92392 0.95872 0.97128 0.97904 0.98794 0.99425 1.01300 1.02804 1.03585 1.04973 1.08082 1.09294 1.10214 1.11147 1.11333 1.12471 1.14102 1.15410 1.16226 1.17528 1.20263 1.21717 1.23402 1.26465 1.27764 1.31468 1.33860 1.37664 1.41150 1.44206 1.51913 1.80584 1.87033 22.43856 22.50609 22.55979 22.60191 22.62493 22.64391 22.64775 22.65216 22.67658 22.68701 22.69916 41.59050 41.63000 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.302205 -0.273105 0.332605 -0.453126 -0.504454 0.340527 -0.444270 -0.423014 -0.437056 -0.008734 -0.731632 -0.738798 -0.727562 0.213445 0.231951 0.215008 0.246644 0.213564 0.208482 0.221574 0.220192 0.221391 0.193900 0.189723 0.235021 0.198738 0.226338 0.211434 0.230141 0.229740 0.226719 0.232338 0.204481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.302205 -0.273105 0.332605 -0.007729 -0.042802 0.340527 -0.022225 0.018752 -0.021765 0.180989 -0.071535 -0.067482 -0.064024 0.00000 5.02946751e-01 6.31219823e-02 6.74886102e-01 1.37726263e+02 -1.33654221e-02 1.19238007e+02 1.24686115e+00 5.07127942e-02 1.07525681e+02 -16.0288 -9.4041 -0.0006 -0.0005 -0.0004 10.0903 27.6731 108.4745 122.7153 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2912 108.4068 122.6403 145.1813 169.3028 183.6404 199.9407 238.6913 259.6850 266.8028 281.2525 312.3610 329.3934 350.0183 418.8348 431.5814 468.4085 475.9571 493.1171 511.7973 558.9758 673.6601 725.9537 745.8727 779.8337 819.7984 842.3878 852.6330 865.1736 900.8643 903.2679 923.7018 926.2417 939.9273 963.1876 971.2690 990.7078 1019.3933 1040.4219 1050.9578 1066.5391 1089.8881 1132.3802 1146.5048 1161.1481 1173.6689 1182.8126 1209.5582 1217.8352 1238.0338 1245.1710 1261.3857 1280.5665 1295.0228 1304.6468 1308.4827 1322.8100 1328.2972 1358.6476 1373.9333 1386.5960 1389.7514 1434.1309 1446.1958 1449.3519 1454.1830 1459.0682 1467.6818 1467.8253 1475.7149 1477.9925 1480.0762 1489.7189 2935.7713 2983.8072 2984.8058 2988.2054 2990.7979 2994.7218 3006.8267 3013.3015 3018.7407 3052.1751 3055.9976 3072.8114 3077.2595 3085.9576 3087.7918 3090.6456 3094.4476 3095.6014 3097.9563 3102.4236 2.2831 3.0319 2.7572 2.8600 1.9205 1.0774 1.0704 1.6609 1.8260 2.1240 1.6845 3.1326 3.2194 3.0571 2.7401 2.9232 2.5861 3.0001 3.2573 3.0029 2.0162 3.2047 3.5937 3.5995 1.9219 2.1718 2.0369 3.0544 2.8347 2.1534 2.5403 2.0815 1.4418 1.5770 1.7240 1.7811 1.2824 1.8291 1.6527 2.3021 2.1390 2.1992 2.3435 2.0193 1.9041 2.0826 1.6075 2.2653 1.5045 1.8465 1.3455 1.9162 1.2893 1.5075 1.3600 1.3856 1.5282 1.3881 1.6124 1.2292 1.2555 1.2163 1.0888 1.0800 1.0891 1.0567 1.0475 1.0534 1.0814 1.0668 1.0499 1.0923 1.0531 1.0819 1.0422 1.0444 1.0357 1.0437 1.0603 1.0611 1.0650 1.0642 1.1025 1.0986 1.1032 1.0988 1.0994 1.0994 1.1017 1.1003 1.1002 1.0997 1.1028 0.0009 0.0210 0.0244 0.0355 0.0324 0.0214 0.0252 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