Gaussian 09 GINC-KIMIK2064 CBGUSER 000026123 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(9,10)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31358.inp" -scrdir="/scratch/" chk=000026123.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026123 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 27 5 11 12 5 6 7 8 5 6 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 1.446 0.9724 1.4493 1.4624 1.4624 1.543 1.5429 1.5192 1.5154 1.5429 1.5428 1.515 1.5192 1.099 1.0969 1.0952 1.0957 1.0955 1.0977 1.0912 1.0994 1.0949 1.0958 1.0961 1.0944 1.0985 1.0886 1.085 1.0979 1.0975 1.0961 1.0963 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 11 5 5 5 6 6 7 5 5 5 6 6 9 2 2 2 3 3 4 1 1 1 3 3 4 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 2 2 2 28 28 29 2 2 2 31 31 32 1 2 2 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 27 11 12 12 6 7 8 7 8 8 6 9 10 9 10 10 3 4 13 4 13 13 3 4 14 4 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 105.0296 110.4561 110.4805 110.4611 87.1588 119.7858 112.3986 112.9025 114.5505 108.8572 87.1633 112.3622 119.4522 114.521 112.5847 109.412 111.0444 111.0287 115.5393 87.1614 113.2436 115.5199 115.9772 116.0107 108.3108 87.1676 114.4503 113.9383 111.7199 111.2016 111.781 107.791 106.319 107.7794 112.4899 119.272 109.1828 106.4263 102.669 105.328 111.7058 112.3522 111.0795 106.9851 107.3048 107.1294 112.4373 109.6097 115.9923 105.8527 108.2544 103.9014 118.6764 110.7612 109.0819 106.4318 104.3031 106.8483 110.3784 112.0957 112.0337 108.0596 105.9458 108.0566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 4 14 3 4 13 3 4 13 28 29 30 28 29 30 31 32 33 31 32 33 2 4 13 2 4 13 2 4 13 1 4 14 1 4 14 1 4 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 13 2 3 13 2 3 13 1 3 14 1 3 14 1 3 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -77.6448 -177.816 52.6123 -60.0038 -155.2288 70.7248 177.4764 82.2513 -51.795 62.1789 -61.3358 -178.6665 -175.2899 61.1954 -56.1353 -179.6689 59.8188 -61.8617 57.8142 -62.6981 175.6214 -136.5467 -25.0852 91.5406 108.5841 -139.9544 -23.3287 -21.1109 90.3505 -153.0237 -92.5798 25.086 140.1592 28.6832 146.3491 -98.5778 154.044 -88.2901 26.783 -73.5254 165.9907 45.4797 -173.8841 65.632 -54.879 57.7322 -62.7517 176.7373 112.6751 -12.9814 -134.0366 -149.8946 84.449 -36.6063 -22.4406 -148.0971 90.8477 136.5625 25.0857 -89.3816 -108.0372 140.4861 26.0188 22.1307 -89.3461 156.1867 92.5471 -25.0876 -140.647 -20.7866 -138.4212 106.0193 -146.6171 95.7482 -19.8113 78.5097 -41.7316 -161.718 175.9128 55.6714 -64.315 -56.6196 -176.8609 63.1526 -60.2076 -177.6497 65.1275 -160.1884 82.3695 -34.8533 71.2638 -46.1782 -163.401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6555 NPrTT= 32193 LenC2= 6407 LenP2D= 22195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.50D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00254 0.00507 0.00565 0.00647 0.00851 0.00868 0.01036 0.01627 0.02481 0.02953 0.03012 0.03365 0.03427 0.04337 0.04896 0.05066 0.05429 0.05496 0.05630 0.05643 0.05666 0.05714 0.05736 0.05742 0.06055 0.06554 0.06773 0.07159 0.07184 0.07490 0.07526 0.07782 0.08278 0.08905 0.10292 0.11321 0.13999 0.15169 0.15448 0.15832 0.15904 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16040 0.16078 0.16141 0.16216 0.16302 0.16860 0.18654 0.19390 0.20027 0.23343 0.26858 0.28606 0.29583 0.30448 0.30566 0.30898 0.31638 0.33296 0.33781 0.33870 0.33932 0.33970 0.33994 0.34043 0.34105 0.34107 0.34139 0.34168 0.34176 0.34222 0.34257 0.34287 0.34487 0.34773 0.34885 0.35557 0.35718 0.36612 0.36950 0.38427 0.40344 0.52868 RFO step: Lambda=-2.51014904D-07. 1 2 3 0.00130711 0.00000131 0.00000000 0.00000132 0.00000055 0.00000055 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 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 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 2.76458 1.87144 2.78872 2.80015 2.80100 2.99944 3.00099 2.90827 2.91708 3.00547 2.97822 2.90897 2.91942 2.12302 2.10010 2.08987 2.09487 2.08679 2.08857 2.08390 2.09360 2.09161 2.08297 2.08927 2.08841 2.09195 2.08416 2.08028 2.11787 2.08819 2.08825 2.11736 2.07963 1.89976 1.94860 1.95071 1.91586 1.53178 1.99999 2.02731 2.00534 1.92801 1.93954 1.53714 1.99807 2.02643 2.01376 1.92688 1.93295 2.07706 2.08383 1.92256 1.58307 1.88458 1.88055 2.02462 1.94299 1.91856 1.59178 1.97580 1.99277 1.92886 1.94547 1.94045 1.87182 1.88584 1.88888 1.95441 1.95325 1.91623 1.87196 1.87089 1.89408 1.92104 1.94141 1.93905 1.89789 1.88760 1.87520 1.95015 1.90953 1.95886 1.87209 1.87466 1.89570 1.92772 1.96767 1.90914 1.88535 1.88597 1.88580 1.90848 1.96724 1.92715 1.88662 1.88704 1.88520 -1.21284 -3.00084 1.05653 -1.11543 -3.02090 1.07344 3.01419 1.10872 -1.08013 1.03826 -1.07274 3.11191 -3.07173 1.10046 -0.99808 -3.11421 1.07012 -1.04000 0.99700 -1.10185 3.07121 -2.37167 -0.19672 1.70454 1.87901 -2.22922 -0.32797 -0.42113 1.75382 -2.62811 -1.80011 0.19857 2.24141 0.22741 2.22609 -2.01426 2.43844 -1.84607 0.19677 -1.17023 3.03313 0.92392 -2.90690 1.29646 -0.81274 1.17117 -0.90865 -3.01785 1.51854 -0.58414 -2.68858 -3.05651 1.12400 -0.98045 -0.80934 -2.91202 1.26672 2.36764 0.19820 -1.70682 -1.87137 2.24238 0.33735 0.41576 -1.75368 2.62448 1.87210 -0.19813 -2.22612 -0.15758 -2.22780 2.02739 -2.36542 1.84754 -0.18045 1.16156 -0.94316 -3.03132 2.90835 0.80363 -1.28453 -1.17008 3.00839 0.92022 -1.49246 2.72022 0.61464 3.07717 1.00667 -1.09892 0.82490 -1.24560 2.93200 0.00008 0.00007 -0.00007 0.00002 0.00003 0.00006 -0.00003 0.00004 0.00002 0.00000 0.00009 0.00004 0.00005 0.00003 0.00002 0.00001 0.00003 0.00004 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00003 0.00006 0.00003 0.00002 0.00001 0.00005 0.00002 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00003 0.00002 -0.00007 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00004 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00018 0.00006 -0.00006 0.00008 0.00002 0.00004 -0.00011 0.00003 0.00019 0.00004 0.00009 0.00011 0.00006 0.00015 0.00000 0.00002 0.00004 0.00003 0.00002 0.00003 0.00002 0.00004 0.00001 0.00002 -0.00002 0.00004 0.00005 0.00006 0.00004 0.00000 0.00000 0.00006 0.00002 0.00002 -0.00006 0.00014 0.00000 0.00004 0.00007 -0.00009 -0.00019 -0.00007 0.00018 -0.00003 0.00013 -0.00006 0.00015 -0.00022 0.00001 0.00008 0.00030 -0.00015 -0.00007 -0.00009 -0.00007 -0.00015 0.00015 -0.00002 -0.00004 -0.00003 0.00010 0.00016 0.00000 -0.00003 -0.00013 0.00012 -0.00012 -0.00024 -0.00017 0.00010 0.00003 0.00023 0.00007 0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00013 0.00004 0.00015 -0.00008 -0.00001 -0.00014 0.00009 -0.00003 -0.00002 0.00002 0.00007 -0.00006 0.00003 0.00010 -0.00005 0.00001 -0.00003 -0.00024 -0.00021 -0.00043 0.00113 0.00093 0.00092 0.00106 0.00087 0.00086 -0.00012 -0.00007 -0.00020 0.00001 0.00007 -0.00007 -0.00041 -0.00032 -0.00037 -0.00043 -0.00034 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0.00010 -0.00004 -0.00005 -0.00022 0.00015 0.00013 -0.00022 0.00122 0.00103 0.00097 0.00104 0.00086 0.00079 -0.00026 -0.00005 -0.00030 -0.00011 0.00010 -0.00016 -0.00068 -0.00077 -0.00057 -0.00091 -0.00100 -0.00080 -0.00051 -0.00035 -0.00041 -0.00039 -0.00024 -0.00029 -0.00049 -0.00034 -0.00040 0.00009 0.00034 0.00059 -0.00001 0.00024 0.00049 -0.00008 0.00017 0.00042 -0.00044 -0.00041 -0.00016 -0.00031 -0.00027 -0.00002 -0.00025 -0.00021 0.00004 -0.00293 -0.00292 -0.00265 -0.00291 -0.00290 -0.00263 -0.00302 -0.00300 -0.00273 0.00060 0.00033 0.00068 0.00083 0.00056 0.00091 0.00080 0.00053 0.00088 -0.00062 -0.00036 -0.00047 -0.00110 -0.00083 -0.00095 -0.00108 -0.00081 -0.00093 0.00031 0.00034 0.00053 0.00054 0.00057 0.00076 0.00051 0.00054 0.00072 0.00174 0.00149 0.00151 0.00205 0.00181 0.00183 0.00195 0.00170 0.00172 2.76491 1.87158 2.78846 2.80027 2.80101 2.99971 3.00085 2.90835 2.91729 3.00544 2.97848 2.90906 2.91967 2.12321 2.10012 2.08991 2.09500 2.08686 2.08858 2.08384 2.09363 2.09165 2.08306 2.08929 2.08839 2.09198 2.08422 2.08039 2.11795 2.08823 2.08828 2.11752 2.07973 1.89996 1.94874 1.95072 1.91591 1.53172 1.99994 2.02749 2.00527 1.92802 1.93953 1.53706 1.99849 2.02605 2.01393 1.92679 1.93289 2.07727 2.08389 1.92259 1.58305 1.88426 1.88054 2.02431 1.94327 1.91838 1.59180 1.97585 1.99298 1.92906 1.94550 1.94044 1.87167 1.88597 1.88867 1.95431 1.95306 1.91607 1.87211 1.87126 1.89405 1.92134 1.94135 1.93906 1.89772 1.88761 1.87508 1.95036 1.90924 1.95896 1.87234 1.87431 1.89579 1.92735 1.96774 1.90923 1.88535 1.88607 1.88590 1.90866 1.96726 1.92725 1.88658 1.88699 1.88498 -1.21269 -3.00071 1.05631 -1.11421 -3.01987 1.07440 3.01523 1.10957 -1.07934 1.03800 -1.07279 3.11160 -3.07184 1.10056 -0.99824 -3.11489 1.06935 -1.04057 0.99609 -1.10285 3.07042 -2.37217 -0.19707 1.70412 1.87863 -2.22946 -0.32826 -0.42163 1.75347 -2.62851 -1.80002 0.19891 2.24200 0.22740 2.22633 -2.01376 2.43835 -1.84590 0.19719 -1.17067 3.03273 0.92377 -2.90721 1.29619 -0.81277 1.17093 -0.90886 -3.01782 1.51561 -0.58705 -2.69123 -3.05943 1.12110 -0.98308 -0.81236 -2.91502 1.26399 2.36824 0.19853 -1.70615 -1.87054 2.24294 0.33826 0.41656 -1.75315 2.62536 1.87147 -0.19849 -2.22659 -0.15867 -2.22863 2.02645 -2.36650 1.84672 -0.18138 1.16186 -0.94282 -3.03080 2.90889 0.80421 -1.28378 -1.16958 3.00893 0.92095 -1.49072 2.72171 0.61615 3.07923 1.00847 -1.09709 0.82685 -1.24390 2.93372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000022 0.005965 0.001307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.531165e-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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 27 5 11 12 5 6 7 8 5 6 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 1.463 0.9903 1.4757 1.4818 1.4822 1.5872 1.5881 1.539 1.5437 1.5904 1.576 1.5394 1.5449 1.1235 1.1113 1.1059 1.1086 1.1043 1.1052 1.1027 1.1079 1.1068 1.1023 1.1056 1.1051 1.107 1.1029 1.1008 1.1207 1.105 1.1051 1.1205 1.1005 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 6 5 5 11 5 5 5 6 6 7 5 5 5 6 6 9 2 2 2 3 3 4 1 1 1 3 3 4 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 2 2 2 28 28 29 2 2 2 31 31 32 1 2 2 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 27 11 12 12 6 7 8 7 8 8 6 9 10 9 10 10 3 4 13 4 13 13 3 4 14 4 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 108.848 111.6463 111.7677 109.7707 87.7643 114.5911 116.1562 114.8977 110.4668 111.1277 88.0718 114.4807 116.1056 115.38 110.4018 110.7498 119.0066 119.3944 110.1548 90.7034 107.9788 107.7474 116.0021 111.3254 109.9252 91.2025 113.2052 114.1772 110.5157 111.4671 111.1796 107.2474 108.0505 108.2247 111.9796 111.913 109.7921 107.2556 107.1942 108.5227 110.0672 111.2344 111.0995 108.7408 108.1515 107.441 111.7355 109.4079 112.2345 107.2629 107.41 108.6156 110.4502 112.7389 109.3854 108.0225 108.0581 108.0481 109.3479 112.7144 110.4176 108.0954 108.1196 108.0142 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 4 14 3 4 13 3 4 13 28 29 30 28 29 30 31 32 33 31 32 33 2 4 13 2 4 13 2 4 13 1 4 14 1 4 14 1 4 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 13 2 3 13 2 3 13 1 3 14 1 3 14 1 3 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -69.4908 -171.9352 60.5349 -63.9094 -173.0849 61.5033 172.7004 63.5249 -61.8869 59.488 -61.4634 178.2991 -175.9969 63.0517 -57.1858 -178.4313 61.3132 -59.5876 57.1239 -63.1315 175.9676 -135.8866 -11.2712 97.6628 107.6595 -127.7251 -18.7911 -24.129 100.4864 -150.5796 -103.1387 11.3774 128.4235 13.0294 127.5455 -115.4083 139.7121 -105.7719 11.2743 -67.0493 173.7856 52.937 -166.5531 74.2819 -46.5668 67.1034 -52.0616 -172.9103 87.0059 -33.4686 -154.0443 -175.1253 64.4002 -56.1756 -46.3718 -166.8463 72.578 135.6558 11.3562 -97.7937 -107.2216 128.4789 19.3289 23.8213 -100.4783 150.3717 107.2633 -11.352 -127.5471 -9.0284 -127.6437 116.1611 -135.5287 105.856 -10.3392 66.5523 -54.039 -173.682 166.636 46.0446 -73.5983 -67.0408 172.3679 52.7249 -85.5114 155.8573 35.2161 176.3091 57.6778 -62.9634 47.2636 -71.3678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(9,10)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.358832 0.000000 2.534933 2.467230 0.000000 2.535366 2.466920 2.127339 0.000000 2.941794 1.449271 1.542992 1.542899 0.000000 1.446021 3.343392 1.542876 1.542842 2.127271 0.000000 2.848743 3.556192 1.519228 3.486854 2.649121 2.552040 0.000000 3.832120 2.689030 1.515421 2.922712 2.541520 2.572919 2.468359 0.000000 2.848078 3.454372 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0.51714 0.27906 0.51497 0.24332 0.51533 0.26656 0.51414 0.24897 0.51422 0.27353 0.52163 0.21706 0.49914 0.15176 0.52197 0.22617 0.51820 0.28642 0.51717 0.26275 0.51721 0.26057 0.51825 0.28542 0.51964 0.24685 -0.5747 1.3178 -0.4714 1.5130 -74.3399 -74.9217 -78.3723 4.3478 -3.9365 0.6185 1.5381 0.9563 -2.4943 4.3478 -3.9365 0.6185 12.1020 -1.7190 2.7095 2.8897 14.1619 -4.2644 2.8907 -0.3467 -0.6721 4.0512 -1119.1013 -1050.1994 -474.5568 53.7781 5.8720 0.0214 2.2464 5.0390 1.9008 -351.7798 -290.3787 -260.3498 9.7751 3.6314 0.9527 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 0 150.11309999999997 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(9,10)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.592779 0.000000 2.588282 2.639835 0.000000 2.510172 2.647863 2.260699 0.000000 3.144917 1.475728 1.587235 1.590429 0.000000 1.462954 3.485128 1.588057 1.576004 2.201039 0.000000 2.894848 3.658228 1.538990 3.501533 2.630750 2.635956 0.000000 3.793394 3.036711 1.543652 3.237656 2.657503 2.572766 2.542433 0.000000 2.776440 3.660673 3.507327 1.539361 2.632135 2.633081 4.384510 4.709001 0.000000 3.711401 3.046551 3.238381 1.544890 2.660541 2.562809 4.706331 3.582959 2.537994 0.000000 5.421212 1.481777 3.152362 3.932253 2.446769 4.431551 3.656323 3.358498 4.898586 4.475043 0.000000 5.388691 1.482226 3.927451 3.160377 2.448900 4.429634 4.901239 4.463873 3.659078 3.361376 2.424563 0.000000 3.213459 2.140658 2.209588 2.209279 1.123455 2.759854 2.626136 3.532221 2.624388 3.532155 2.725515 2.731138 0.000000 2.117407 4.127181 2.268866 2.270128 3.070787 1.111324 3.371216 2.611572 3.383312 2.615255 5.105822 5.106891 3.802199 0.000000 3.954878 3.593285 2.187352 4.174601 2.946698 3.575572 1.105914 2.854957 5.074540 5.309584 3.147215 4.847329 2.849459 4.304133 0.000000 3.135842 4.600246 2.201389 4.228961 3.590936 3.027077 1.108557 2.750724 5.155577 5.314231 4.574132 5.912354 3.697928 3.478622 1.782957 0.000000 2.565019 4.062393 2.194527 3.545400 2.846752 2.808866 1.104282 3.506851 4.039026 4.959602 4.165559 5.074106 2.445676 3.721489 1.788659 1.792774 0.000000 4.659646 3.213800 2.209406 4.103921 3.160263 3.551872 2.718681 1.105224 5.528676 4.491702 3.033454 4.688085 3.892983 3.699419 2.598113 2.910996 3.783638 0.000000 4.280642 2.802596 2.206691 3.123684 2.773638 2.871830 3.502491 1.102750 4.661447 2.993369 3.399336 4.089945 3.831736 2.738301 3.784879 3.819912 4.367056 1.777821 0.000000 3.817813 4.111587 2.183677 3.825154 3.555781 2.773923 2.893034 1.107886 5.247083 4.106617 4.447299 5.506618 4.369516 2.465384 3.385402 2.672177 3.843369 1.781253 1.794352 0.000000 3.844833 3.582094 4.169108 2.182648 2.936915 3.566655 5.068433 5.298469 1.106834 2.842485 4.831171 3.136916 2.840091 4.309442 5.586942 5.954695 4.736081 6.014527 5.124587 5.982332 0.000000 2.459198 4.071608 3.557386 2.194015 2.855138 2.808146 4.045588 4.968085 1.102261 3.502114 5.077990 4.177948 2.453713 3.729668 4.746955 4.813343 3.449208 5.708126 5.152009 5.463953 1.795555 0.000000 2.980825 4.600259 4.228306 2.194837 3.587241 3.014807 5.146815 5.311284 1.105595 2.742220 5.907368 4.575968 3.691289 3.485788 5.952346 5.772418 4.799386 6.241022 5.197348 5.685067 1.791611 1.779843 0.000000 4.564570 3.202566 4.092368 2.207383 3.147646 3.539777 5.515562 4.477101 2.714401 1.105141 4.677316 3.015040 3.878907 3.705224 6.012425 6.235374 5.689900 5.271799 3.804321 5.114335 2.582132 3.778211 2.914510 0.000000 3.719615 4.123893 3.839385 2.179160 3.560461 2.772178 5.252671 4.130055 2.871289 1.107012 5.523081 4.444677 4.365520 2.489962 6.000421 5.700477 5.459354 5.146927 3.582516 4.391502 3.356194 3.820204 2.641309 1.781269 0.000000 4.227484 2.834897 3.124641 2.211904 2.790358 2.856824 4.662751 2.989756 3.503895 1.102892 4.126112 3.425088 3.846970 2.719832 5.145900 5.197672 5.149129 3.822310 2.158575 3.544330 3.781651 4.369963 3.810474 1.779631 1.794804 0.000000 0.990325 5.206776 2.850293 3.362913 3.789113 2.014217 2.806812 3.867540 3.765207 4.474858 5.866136 6.157366 3.867410 2.383119 3.906453 2.692812 2.557663 4.664701 4.524214 3.655688 4.826238 3.388822 3.933752 5.409978 4.426500 4.837722 0.000000 5.291013 2.132453 2.802187 4.180488 2.705637 4.286991 3.130425 2.707997 5.328497 4.751647 1.100835 3.389147 3.096503 4.855334 2.512355 3.877582 3.868276 2.118982 2.975929 3.721248 5.467943 5.445659 6.284364 5.172064 5.705838 4.266201 5.561563 0.000000 5.550029 2.176121 3.561435 4.308630 2.764697 4.813727 3.692837 4.109357 4.995605 5.118351 1.120728 2.746993 2.565515 5.650090 3.062574 4.692242 3.959704 3.781783 4.330839 5.149378 4.870243 4.966209 6.074693 5.272408 6.155131 4.960251 5.997054 1.797576 0.000000 6.452280 2.122193 4.144627 4.756223 3.398873 5.376496 4.716831 4.089821 5.716580 5.033723 1.105021 2.641681 3.734922 5.954665 4.146562 5.579213 5.266011 3.655394 3.927754 5.171488 5.509158 6.001991 6.697193 5.079122 6.108837 4.567276 6.915529 1.785233 1.801241 0.000000 6.425533 2.122133 4.748651 4.154729 3.400162 5.374987 5.716337 5.019219 4.721607 4.098263 2.640746 1.105054 3.738572 5.955716 5.522469 6.698148 5.995556 5.086271 4.526844 6.088435 4.139144 5.278823 5.584597 3.644184 5.176550 3.959725 7.159094 3.639198 3.065676 2.373584 0.000000 5.514649 2.176007 4.306650 3.563191 2.765643 4.810536 5.002828 5.111907 3.687096 4.104788 2.747275 1.120461 2.570832 5.649855 4.890579 6.084639 4.965126 5.288499 4.927858 6.147257 3.043850 3.967037 4.685367 3.756024 5.135214 4.351030 6.300391 3.771679 2.594700 3.067458 1.801590 0.000000 5.232280 2.132177 4.175795 2.811662 2.708404 4.282959 5.330416 4.736779 3.139107 2.705850 3.388470 1.100492 3.104876 4.856640 5.482767 6.289259 5.443467 5.177909 4.229369 5.680386 2.511021 3.885321 3.885763 2.097605 3.710196 2.990521 6.086536 4.236873 3.771169 3.639380 1.785679 1.796989 0.000000 1.0859645 0.8612283 0.6325446 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= 162 162 162 162 162 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 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= 6555 NPrTT= 32193 LenC2= 6381 LenP2D= 21952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.12D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 162 162 162 162 162 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.489606873546 -522.585099613574 -0.095492740028 -522.830544736462 -0.245445122888 -522.835357948552 -0.004813212090 -522.838184989067 -0.002827040515 -522.838276484996 -0.000091495929 -522.838282347201 -0.000005862204 -522.838191143114 0.000091204086 -522.838191627886 -0.000000484772 -522.838191679254 -0.000000051368 -522.838191789094 -0.000000109840 -522.838191790801 -0.000000001706 -522.838191791088 -0.000000000287 -522.838191791090 -0.000000000002 -522.838191791104 -0.000000000014 -522.838191791 15 5.211475094944e+02 -2.905485718808e+03 1.017346982095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26094294e-01 5.18478062e-01 -1.85463567e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008803984 -0.014156282 0.009601186 -0.012528924 0.005121598 0.007238837 0.004184555 0.027243521 0.016340151 0.023875993 -0.027095008 0.030104148 -0.020036777 0.006128642 -0.038248154 0.009435752 -0.003454629 -0.031681482 -0.002604844 0.002463685 0.011703572 0.012117802 0.018115520 -0.031244400 0.008017163 -0.012065140 0.005965835 0.000681279 -0.007409817 -0.008985066 -0.026886216 -0.001513502 0.008377017 -0.009445998 -0.004643218 -0.007361722 0.001391882 -0.003068880 0.008582100 0.004239783 0.001271455 -0.009917279 -0.005071845 0.004698851 -0.000418650 0.004648194 0.005094587 -0.004774253 0.003572784 -0.002508431 0.005257168 -0.002343832 0.004901908 0.003862432 -0.003407970 -0.006574688 0.007245704 0.007891121 -0.000368573 -0.005614638 -0.006320632 -0.005203708 -0.000948888 0.002371987 0.003195689 0.003779271 0.005602003 -0.003890232 -0.001954963 -0.006664549 0.000292915 0.001374284 0.006929633 -0.005632907 0.002267683 -0.003682498 0.007672715 -0.001831359 0.012102306 0.012193699 0.002932593 0.012028306 -0.000224634 -0.006587789 -0.002454571 0.004695286 0.014508291 -0.007232376 -0.002446654 -0.000817199 -0.006481453 0.001595646 -0.001781222 -0.001597253 -0.000636297 0.014655330 0.006473179 -0.003793117 -0.001628538 0.038248154 0.010952321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -522.875921110486 -522.876021501102 -0.000100390615 -522.876021393868 0.000000107234 -522.876083854808 -0.000062460940 -522.876084444276 -0.000000589468 -522.876084385235 0.000000059041 -522.876084500338 -0.000000115103 -522.876084500983 -0.000000000645 -522.876084501062 -0.000000000079 -522.876084501056 0.000000000006 -522.876084501 10 5.201383823721e+02 -2.858109231943e+03 9.942860846971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 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 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 -18.755695 -13.984693 -9.935536 -9.912492 -9.904413 -9.904388 -9.903355 -9.902698 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13234 0.85944 0.94349 0.92422 1.08486 1.14598 1.20880 0.32259 0.37606 0.45275 1.15943 0.83083 0.83309 0.77446 0.89822 0.89109 1.21238 0.08351 0.02992 0.40190 1.17440 0.81393 0.72780 0.47616 0.84820 0.85114 0.85855 0.04769 -0.03563 -0.13831 1.17441 0.81393 0.72951 0.48154 0.84279 0.85198 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0.51687 0.24915 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.450518 -0.114842 0.376063 0.375773 -0.208258 -0.271623 -0.815021 -0.776073 -0.770510 -0.774520 -0.629658 -0.629602 0.209446 0.212840 0.226081 0.203750 0.244619 0.205680 0.243456 0.204295 0.204916 0.246205 0.214841 0.206413 0.213209 0.235989 0.342225 0.231641 0.186301 0.218544 0.217262 0.187096 0.233980 0.00000 -1.60715443e-01 5.06355214e-01 -7.84500805e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4085 1.2870 -0.1994 1.3649 -74.6660 -74.6351 -78.6682 4.6730 -4.2940 0.4696 1.3238 1.3547 -2.6784 4.6730 -4.2940 0.4696 9.9882 -3.5368 12.2511 4.6476 15.4269 0.3619 6.7176 -0.8849 1.9692 1.7668 -1219.2901 -1103.2671 -488.0851 55.2585 14.7276 -2.1151 6.4498 22.3450 6.7808 -379.9342 -307.5267 -274.7741 7.4792 5.3468 -0.6517 0 -522.8760845 8.553E-9 3.642E-5 0.9841796,1.0071706,-1.9913502,3.4742718,-3.1925069,0.349161 C01 [X(C10H21N1O1)] -0.1607154 0.5063552 -0.0784501 @ 0.000021006 0.000017626 0.000008125 0.000121747 0.000013863 0.000018697 0.000068443 0.000005939 -0.000063923 0.000003152 -0.000003855 0.000089914 -0.000130328 -0.000080085 -0.000051015 -0.000088907 -0.000030432 -0.000041071 -0.000018959 -0.000013452 0.000004291 -0.000036816 0.000049880 -0.000030803 -0.000020333 -0.000043598 -0.000084068 -0.000042120 -0.000029359 -0.000022262 -0.000053895 -0.000017061 0.000012261 -0.000018836 0.000064281 -0.000040818 0.000017626 0.000010137 0.000029409 0.000019687 0.000012356 -0.000019576 0.000002553 0.000008895 0.000009290 0.000032811 0.000021462 -0.000001730 0.000040826 -0.000010762 0.000024042 -0.000026765 -0.000005645 0.000031777 0.000030483 -0.000010559 0.000007145 0.000030605 0.000002293 -0.000003339 0.000001224 -0.000025011 0.000024424 0.000007149 -0.000005471 0.000027144 0.000009515 -0.000005973 0.000002441 -0.000037128 0.000018673 -0.000031232 0.000017182 0.000000723 0.000015490 -0.000036173 0.000012612 -0.000018516 0.000055002 0.000040885 0.000010588 0.000059300 0.000029873 -0.000028896 0.000006598 0.000014785 0.000041124 -0.000017566 0.000011793 0.000006992 -0.000018365 -0.000008366 0.000013143 0.000005952 -0.000017900 0.000051499 -0.000004669 -0.000028547 0.000009452 150.11309999999997 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(9,10)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000026123 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(9,10)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25255.inp" -scrdir="/scratch/" chk=000026123-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 000026123 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000283 0.000073 0.055222 0.012024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.050899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.8086790266 162 372 162 48 48 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 0 150.11309999999997 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(9,10)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.592779 0.000000 2.588282 2.639835 0.000000 2.510171 2.647863 2.260699 0.000000 3.144916 1.475728 1.587235 1.590429 0.000000 1.462954 3.485128 1.588056 1.576003 2.201039 0.000000 2.894848 3.658228 1.538990 3.501532 2.630750 2.635956 0.000000 3.793394 3.036711 1.543653 3.237657 2.657503 2.572766 2.542433 0.000000 2.776440 3.660674 3.507327 1.539361 2.632136 2.633081 4.384510 4.709002 0.000000 3.711400 3.046550 3.238381 1.544890 2.660541 2.562809 4.706330 3.582959 2.537994 0.000000 5.421211 1.481777 3.152362 3.932252 2.446768 4.431551 3.656323 3.358497 4.898586 4.475042 0.000000 5.388691 1.482226 3.927451 3.160377 2.448900 4.429634 4.901239 4.463874 3.659079 3.361376 2.424563 0.000000 3.213459 2.140658 2.209588 2.209278 1.123455 2.759854 2.626135 3.532221 2.624389 3.532155 2.725514 2.731138 0.000000 2.117407 4.127181 2.268865 2.270128 3.070787 1.111324 3.371216 2.611572 3.383312 2.615255 5.105821 5.106892 3.802199 0.000000 3.954878 3.593285 2.187352 4.174601 2.946698 3.575572 1.105913 2.854957 5.074541 5.309584 3.147215 4.847329 2.849459 4.304133 0.000000 3.135842 4.600247 2.201389 4.228961 3.590936 3.027077 1.108558 2.750724 5.155577 5.314231 4.574132 5.912354 3.697929 3.478622 1.782957 0.000000 2.565020 4.062393 2.194527 3.545399 2.846752 2.808866 1.104281 3.506851 4.039026 4.959602 4.165559 5.074106 2.445677 3.721489 1.788658 1.792774 0.000000 4.659645 3.213800 2.209406 4.103921 3.160262 3.551872 2.718681 1.105223 5.528676 4.491701 3.033454 4.688085 3.892982 3.699418 2.598113 2.910995 3.783637 0.000000 4.280642 2.802596 2.206691 3.123684 2.773638 2.871830 3.502491 1.102750 4.661448 2.993369 3.399336 4.089946 3.831736 2.738300 3.784880 3.819912 4.367056 1.777821 0.000000 3.817813 4.111587 2.183677 3.825154 3.555781 2.773924 2.893033 1.107886 5.247084 4.106617 4.447299 5.506619 4.369515 2.465383 3.385402 2.672176 3.843369 1.781253 1.794352 0.000000 3.844832 3.582095 4.169108 2.182648 2.936915 3.566654 5.068433 5.298470 1.106834 2.842485 4.831171 3.136917 2.840091 4.309442 5.586942 5.954695 4.736082 6.014527 5.124587 5.982333 0.000000 2.459198 4.071608 3.557386 2.194014 2.855138 2.808146 4.045588 4.968085 1.102260 3.502114 5.077990 4.177948 2.453713 3.729668 4.746955 4.813343 3.449209 5.708126 5.152009 5.463953 1.795554 0.000000 2.980825 4.600258 4.228305 2.194837 3.587241 3.014807 5.146815 5.311284 1.105595 2.742221 5.907368 4.575968 3.691290 3.485788 5.952347 5.772418 4.799386 6.241021 5.197348 5.685067 1.791611 1.779843 0.000000 4.564570 3.202566 4.092368 2.207384 3.147646 3.539777 5.515562 4.477102 2.714401 1.105141 4.677316 3.015041 3.878907 3.705225 6.012426 6.235374 5.689900 5.271799 3.804321 5.114336 2.582133 3.778211 2.914510 0.000000 3.719615 4.123894 3.839385 2.179161 3.560461 2.772177 5.252671 4.130055 2.871290 1.107013 5.523081 4.444677 4.365520 2.489962 6.000421 5.700477 5.459354 5.146928 3.582516 4.391503 3.356194 3.820204 2.641308 1.781270 0.000000 4.227484 2.834897 3.124641 2.211905 2.790359 2.856824 4.662751 2.989756 3.503896 1.102892 4.126111 3.425088 3.846970 2.719832 5.145900 5.197672 5.149129 3.822310 2.158575 3.544330 3.781651 4.369963 3.810474 1.779632 1.794805 0.000000 0.990326 5.206776 2.850293 3.362912 3.789112 2.014218 2.806812 3.867541 3.765207 4.474858 5.866136 6.157367 3.867410 2.383119 3.906453 2.692811 2.557663 4.664700 4.524214 3.655688 4.826237 3.388822 3.933752 5.409978 4.426501 4.837722 0.000000 5.291013 2.132453 2.802187 4.180488 2.705637 4.286991 3.130425 2.707996 5.328497 4.751646 1.100836 3.389148 3.096503 4.855334 2.512355 3.877582 3.868275 2.118982 2.975929 3.721248 5.467944 5.445660 6.284364 5.172065 5.705839 4.266201 5.561563 0.000000 5.550029 2.176122 3.561436 4.308630 2.764697 4.813726 3.692836 4.109357 4.995605 5.118351 1.120728 2.746994 2.565514 5.650089 3.062574 4.692242 3.959703 3.781782 4.330839 5.149378 4.870244 4.966209 6.074693 5.272409 6.155131 4.960251 5.997054 1.797577 0.000000 6.452280 2.122193 4.144628 4.756223 3.398873 5.376496 4.716831 4.089820 5.716580 5.033722 1.105021 2.641681 3.734922 5.954664 4.146563 5.579214 5.266011 3.655394 3.927754 5.171488 5.509158 6.001991 6.697193 5.079122 6.108837 4.567276 6.915528 1.785234 1.801242 0.000000 6.425533 2.122133 4.748651 4.154729 3.400163 5.374987 5.716337 5.019219 4.721608 4.098263 2.640746 1.105054 3.738571 5.955716 5.522470 6.698148 5.995556 5.086271 4.526844 6.088435 4.139145 5.278823 5.584597 3.644184 5.176551 3.959725 7.159094 3.639199 3.065677 2.373583 0.000000 5.514649 2.176007 4.306651 3.563191 2.765643 4.810535 5.002828 5.111907 3.687096 4.104788 2.747275 1.120460 2.570832 5.649856 4.890579 6.084640 4.965127 5.288499 4.927859 6.147257 3.043851 3.967037 4.685367 3.756024 5.135215 4.351030 6.300391 3.771680 2.594701 3.067458 1.801591 0.000000 5.232279 2.132177 4.175795 2.811662 2.708404 4.282959 5.330415 4.736779 3.139107 2.705849 3.388470 1.100492 3.104876 4.856640 5.482767 6.289259 5.443467 5.177909 4.229369 5.680386 2.511021 3.885321 3.885762 2.097604 3.710197 2.990521 6.086536 4.236873 3.771169 3.639379 1.785679 1.796989 0.000000 C10H21NO 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 0 150.11309999999997 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(9,10)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0859645 0.8612284 0.6325447 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= 6555 NPrTT= 32193 LenC2= 6381 LenP2D= 21952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.12D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 162 162 162 162 162 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.552682294508 -522.644245568052 -0.091563273544 -522.867375270702 -0.223129702650 -522.871988941545 -0.004613670843 -522.875977939693 -0.003988998148 -522.876077183283 -0.000099243590 -522.876081796884 -0.000004613601 -522.876067763304 0.000014033580 -522.876068419850 -0.000000656545 -522.876068393077 0.000000026772 -522.876068536928 -0.000000143851 -522.876068538397 -0.000000001469 -522.876068538603 -0.000000000205 -522.876068538615 -0.000000000013 -522.876068538609 0.000000000006 -522.876068539 15 5.201384068601e+02 -2.858109326119e+03 9.942861716939e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 939524096 MDV= 852258323 LenX= 852258323 LenY= 852231638 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= 13203 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341021. 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= 13203 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= 5.47D-15 1.00D-09 XBig12= 1.05D+02 1.80D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.47D-15 1.00D-09 XBig12= 7.12D+00 3.40D-01. 99 vectors produced by pass 2 Test12= 5.47D-15 1.00D-09 XBig12= 1.10D-02 1.33D-02. 99 vectors produced by pass 3 Test12= 5.47D-15 1.00D-09 XBig12= 1.76D-06 1.46D-04. 40 vectors produced by pass 4 Test12= 5.47D-15 1.00D-09 XBig12= 8.26D-11 7.35D-07. 3 vectors produced by pass 5 Test12= 5.47D-15 1.00D-09 XBig12= 7.44D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 439 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.624 -1.766 122.141 0.828 -0.060 104.465 190.107 -2.122 186.027 -0.518 -1.296 174.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1781.600S 2017-04-29T01:52:39.000+02:00 -18.75568 -13.98470 -9.93552 -9.91250 -9.90441 -9.90439 -9.90336 -9.90270 -9.87969 -9.87785 -9.87394 -9.86664 -0.92407 -0.83285 -0.75841 -0.69295 -0.62752 -0.62278 -0.61588 -0.60235 -0.59577 -0.53153 -0.48877 -0.46507 -0.44151 -0.41945 -0.41018 -0.40777 -0.37922 -0.37714 -0.36492 -0.36086 -0.34995 -0.34165 -0.33779 -0.33561 -0.33084 -0.32150 -0.31541 -0.31384 -0.30309 -0.28413 -0.27775 -0.26962 -0.24781 -0.23718 -0.20608 -0.15739 0.03594 0.06809 0.08692 0.08913 0.10318 0.10784 0.11531 0.11622 0.12068 0.12343 0.12976 0.13459 0.14152 0.14577 0.15332 0.15719 0.15986 0.16758 0.17106 0.17775 0.18610 0.19197 0.19838 0.20809 0.21270 0.21873 0.22688 0.23286 0.23665 0.24149 0.25568 0.26146 0.26745 0.26982 0.28570 0.29818 0.31237 0.32331 0.32912 0.35365 0.35772 0.36033 0.36629 0.37734 0.38600 0.40191 0.40312 0.41248 0.42555 0.43287 0.44190 0.44491 0.47442 0.48241 0.53121 0.54377 0.54839 0.55143 0.57405 0.59938 0.62200 0.63998 0.67530 0.69304 0.71574 0.78724 0.82737 0.85074 0.85607 0.88317 0.91894 0.93248 0.93819 0.96798 0.99227 1.00702 1.02614 1.03962 1.05680 1.06075 1.08918 1.10086 1.11484 1.12333 1.13550 1.13933 1.15270 1.16580 1.18130 1.19627 1.21375 1.22393 1.25632 1.25706 1.28920 1.31147 1.33670 1.35565 1.37139 1.49388 1.62403 1.78891 22.46440 22.56116 22.56567 22.61901 22.62091 22.66251 22.67272 22.67890 22.70147 22.76219 31.56565 41.55526 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.450564 -0.114851 0.376103 0.375499 -0.208526 -0.271152 -0.815102 -0.776054 -0.770450 -0.774503 -0.629606 -0.629561 0.209553 0.212732 0.226098 0.203754 0.244631 0.205673 0.243449 0.204283 0.204906 0.246198 0.214837 0.206413 0.213205 0.236000 0.342215 0.231640 0.186314 0.218531 0.217253 0.187101 0.233982 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.108349 -0.114851 0.376103 0.375499 0.001028 -0.058420 -0.140620 -0.122649 -0.104509 -0.118884 0.006879 0.008775 0.00000 -1.37355528e-01 -5.13423781e-01 7.66454397e-02 1.23624419e+02 -1.76577915e+00 1.22140855e+02 8.27788223e-01 -5.98390490e-02 1.04464936e+02 -12.9304 -10.2075 -0.0007 -0.0005 -0.0003 15.6542 68.2024 85.8311 130.1095 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 68.1910 85.8126 130.0285 149.1266 164.8551 187.5191 202.5231 210.7177 227.5401 250.9320 253.3215 264.3960 273.5786 288.2228 302.9785 312.7845 323.6000 350.6156 353.4764 373.3987 411.3023 474.7508 557.0907 570.0813 594.9220 764.6406 777.2071 852.4901 873.2831 883.8959 939.8627 943.6762 958.0238 969.0997 990.1812 994.7165 1030.0016 1031.1191 1069.8934 1090.2956 1092.0376 1135.9981 1140.1256 1171.6355 1181.6344 1190.0102 1207.1889 1233.4479 1253.9712 1271.2443 1284.4756 1292.1146 1347.5374 1359.8071 1373.8203 1381.6582 1390.3563 1400.9011 1415.8518 1442.6534 1452.1848 1457.4083 1462.6484 1464.1648 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