Gaussian 09 GINC-KIMIK2124 CBGUSER 000092169 EM64L-G09RevD.01 20-Jun-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 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,9,10,8,7,13,6,5,4,2,3,1/E:(1,2)(3,4)/CRV:7.3,12.1/rA:30OOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s5;s6;s6;s2s3s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25563.inp" -scrdir="/scratch/" chk=000092169.chk nprocshared=8 mem=31GB #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 000092169 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 29 13 30 13 5 6 7 9 10 8 11 12 8 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4382 0.9722 1.3554 0.9809 1.222 1.4742 1.4648 1.5533 1.5387 1.5404 1.5322 1.5386 1.5324 1.5318 1.4982 1.0993 1.0981 1.0962 1.0969 1.0958 1.0964 1.0963 1.096 1.0933 1.0964 1.0926 1.0957 1.0964 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 1 1 5 4 4 4 7 7 9 4 4 4 8 8 11 5 5 5 8 8 13 6 6 6 7 7 15 5 5 5 17 17 18 5 5 5 20 20 21 6 6 6 23 23 24 6 6 6 26 26 27 2 2 3 1 2 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 29 30 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 7 7 99.7555 111.927 112.1503 111.5605 111.3324 102.8948 106.2001 115.4088 114.2483 110.1289 108.0459 99.6496 115.5062 109.8012 111.285 111.2376 109.1046 105.177 115.314 110.5185 111.4778 106.3661 107.6562 103.8032 110.8109 112.6169 111.3238 111.3757 106.9932 111.1312 111.4458 111.8186 107.1282 107.1677 107.9153 110.5087 111.5958 112.4914 107.2533 107.2936 107.4456 110.3954 113.0161 111.4557 106.6693 107.2548 107.7642 111.6117 110.912 111.365 107.3164 107.5201 107.922 124.2631 110.6827 125.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 9 9 9 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 7 7 7 9 9 9 4 4 4 11 11 11 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 8 8 8 11 11 11 5 5 5 13 13 13 14 14 14 5 5 8 8 14 14 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 13 13 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 5 6 3 7 7 9 10 7 9 10 8 11 12 8 11 12 8 13 14 8 13 14 8 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 15 16 7 15 16 7 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 15 16 6 15 16 6 15 16 2 3 2 3 2 3 116.926 -117.4006 0.1338 -179.9853 145.9116 -93.7405 25.9386 20.1137 140.4616 -99.8593 -164.3161 -45.0346 78.8282 -38.1921 81.0894 -155.0478 6.8776 130.1059 -107.5319 -107.7692 15.4591 137.8213 130.4313 -106.3404 16.0218 62.9982 -177.5921 -56.7111 175.6878 -64.9026 55.9785 -61.3755 58.0341 178.9152 176.0117 -64.7369 56.1184 60.0841 179.3354 -59.8093 -65.328 53.9234 174.7786 40.154 -79.4477 160.7473 -82.1902 158.2081 38.4031 155.9224 36.3207 -83.4842 -178.6016 -59.2317 62.3105 -65.946 53.424 174.9662 57.1714 176.5413 -61.9165 52.3701 171.9809 -67.8069 -56.9631 62.6476 -177.1401 179.8913 -60.4979 59.7143 -29.5716 89.6799 -150.9991 -155.2209 -35.9694 83.3516 87.698 -153.0505 -33.7295 92.5419 -87.5784 -147.6347 32.2451 -31.3387 148.5411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6078 LenP2D= 21080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.52D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00224 0.00257 0.00271 0.00344 0.00420 0.00794 0.00960 0.02153 0.02282 0.03081 0.03913 0.04079 0.04107 0.04253 0.04697 0.05009 0.05344 0.05386 0.05392 0.05419 0.05563 0.05610 0.05634 0.05648 0.05676 0.05756 0.06882 0.06980 0.07355 0.07589 0.07955 0.10725 0.11764 0.14403 0.15060 0.15723 0.15836 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16031 0.16096 0.16166 0.16552 0.16795 0.17851 0.19727 0.23907 0.24977 0.25603 0.27222 0.28289 0.28486 0.28886 0.28980 0.29913 0.31411 0.33704 0.33901 0.33995 0.34034 0.34080 0.34088 0.34102 0.34115 0.34130 0.34137 0.34150 0.34187 0.34353 0.34472 0.34528 0.35472 0.36222 0.40115 0.50036 0.51443 0.52940 0.91639 RFO step: Lambda=-1.63389463D-07. 1 2 3 0.00141976 0.00000308 0.00000000 0.00000251 0.00000012 0.00000012 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 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 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 2.82527 1.87422 2.65943 1.88258 2.36299 2.89161 2.86237 3.00918 2.92238 2.92419 2.92691 2.93511 2.91236 2.93003 2.85942 2.08601 2.08607 2.08542 2.08802 2.08982 2.08431 2.08884 2.08306 2.08401 2.08873 2.08641 2.08502 2.08618 2.08894 2.08930 1.78179 1.90160 1.92905 1.92814 1.93410 1.77079 1.86325 1.99923 1.98696 1.92660 1.91465 1.72143 1.99785 1.89259 1.95897 1.96893 1.91746 1.84405 1.97783 1.87562 1.96823 1.92963 1.86722 1.82051 1.92967 1.95182 1.91716 1.95389 1.89058 1.90423 1.94302 1.93967 1.88437 1.88716 1.90372 1.90194 1.93201 1.95341 1.90040 1.89627 1.87882 1.91675 1.96466 1.91557 1.88151 1.89469 1.88905 1.92462 1.93491 1.92819 1.89774 1.89383 1.88342 2.11900 1.93794 2.22616 2.07062 -2.06557 0.01554 -3.11216 2.50255 -1.69569 0.42730 0.35902 2.44396 -1.71622 -2.83832 -0.75580 1.39161 -0.69427 1.38825 -2.74752 0.13205 2.29549 -1.92863 -1.86252 0.30092 2.35998 2.25856 -1.86118 0.19788 1.06359 3.14151 -1.01574 3.00255 -1.20271 0.92322 -1.11209 0.96584 3.09177 3.05042 -1.14327 0.95273 1.06513 -3.12855 -1.03255 -1.13814 0.95136 3.04736 0.74188 -1.31805 2.85687 -1.36955 2.85371 0.74545 2.73608 0.67615 -1.43211 2.97875 -1.20803 0.89713 -1.36086 0.73555 2.84070 0.84482 2.94122 -1.23681 0.87322 2.97589 -1.22022 -1.01468 1.08799 -3.10812 3.06847 -1.11204 0.97503 -0.55804 1.51045 -2.67165 -2.72750 -0.65902 1.44207 1.46615 -2.74855 -0.64747 1.47468 -1.65195 -2.71447 0.44208 -0.58926 2.56729 -0.00003 0.00004 0.00001 0.00002 0.00023 -0.00001 -0.00005 0.00000 0.00001 0.00004 0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00008 0.00010 0.00002 0.00008 0.00010 0.00014 0.00021 -0.00003 0.00004 -0.00004 -0.00001 -0.00009 0.00005 -0.00010 0.00023 0.00003 -0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00020 0.00001 -0.00024 -0.00009 0.00001 -0.00015 -0.00011 0.00000 0.00008 0.00014 0.00003 -0.00010 0.00000 -0.00005 0.00001 0.00004 0.00009 0.00016 0.00004 -0.00002 -0.00004 0.00019 -0.00032 0.00000 0.00003 -0.00006 -0.00004 -0.00010 0.00016 -0.00003 -0.00013 -0.00009 0.00008 -0.00001 0.00020 -0.00011 -0.00020 0.00004 0.00016 0.00008 0.00004 -0.00002 -0.00004 -0.00014 0.00007 0.00016 -0.00003 -0.00009 -0.00005 0.00004 0.00005 0.00008 -0.00002 -0.00017 0.00005 0.00012 0.00053 0.00031 0.00024 -0.00022 -0.00005 -0.00008 -0.00012 0.00022 0.00020 0.00016 0.00018 0.00013 0.00020 -0.00018 -0.00023 -0.00016 -0.00017 -0.00008 -0.00046 0.00001 0.00010 -0.00028 -0.00019 -0.00011 -0.00049 -0.00027 -0.00028 -0.00018 -0.00048 -0.00048 -0.00039 -0.00022 -0.00022 -0.00013 0.00081 0.00081 0.00076 0.00091 0.00091 0.00086 0.00069 0.00069 0.00064 0.00003 0.00006 -0.00012 0.00008 0.00012 -0.00006 -0.00007 -0.00004 -0.00022 -0.00028 -0.00023 -0.00038 -0.00040 -0.00035 -0.00051 -0.00028 -0.00023 -0.00038 -0.00020 -0.00023 -0.00026 -0.00007 -0.00010 -0.00014 -0.00018 -0.00021 -0.00024 0.00003 0.00005 0.00015 -0.00010 -0.00009 0.00001 0.00019 0.00021 0.00031 -0.00302 -0.00351 -0.00281 -0.00330 -0.00280 -0.00330 -0.00017 0.00003 -0.00013 -0.00002 0.00018 -0.00015 -0.00029 -0.00013 0.00008 0.00015 0.00015 0.00016 -0.00002 0.00001 0.00004 0.00006 -0.00002 -0.00003 0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00024 -0.00034 0.00047 0.00027 0.00012 -0.00001 0.00007 0.00007 -0.00019 0.00015 -0.00008 0.00011 -0.00002 -0.00005 -0.00005 -0.00001 0.00003 0.00010 0.00006 0.00006 -0.00020 0.00013 -0.00014 -0.00011 0.00011 0.00000 -0.00012 0.00000 0.00011 -0.00007 -0.00007 -0.00009 0.00012 0.00002 0.00010 -0.00004 -0.00008 -0.00001 0.00017 -0.00002 0.00000 -0.00007 -0.00013 0.00017 0.00009 0.00005 -0.00012 0.00002 -0.00004 -0.00013 0.00007 0.00007 0.00001 0.00014 -0.00006 -0.00008 -0.00010 0.00055 -0.00023 -0.00008 0.00066 0.00047 0.00046 -0.00008 -0.00027 -0.00028 -0.00070 -0.00070 -0.00072 0.00016 0.00016 0.00014 -0.00001 -0.00015 -0.00024 0.00000 -0.00014 -0.00024 0.00013 -0.00001 -0.00010 0.00017 0.00023 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3.00902 2.92251 2.92431 2.92705 2.93517 2.91239 2.92995 2.85969 2.08610 2.08600 2.08539 2.08801 2.08974 2.08434 2.08882 2.08304 2.08402 2.08871 2.08642 2.08503 2.08617 2.08895 2.08929 1.78184 1.90128 1.92928 1.92832 1.93423 1.77062 1.86321 1.99930 1.98684 1.92688 1.91460 1.72143 1.99783 1.89248 1.95893 1.96896 1.91758 1.84432 1.97793 1.87566 1.96799 1.92996 1.86676 1.82041 1.92981 1.95176 1.91700 1.95379 1.89085 1.90414 1.94281 1.93949 1.88457 1.88717 1.90402 1.90178 1.93173 1.95344 1.90073 1.89633 1.87886 1.91666 1.96450 1.91561 1.88167 1.89491 1.88891 1.92455 1.93482 1.92810 1.89787 1.89398 1.88341 2.11897 1.93792 2.22620 2.07104 -2.06471 0.01555 -3.11246 2.50316 -1.69530 0.42765 0.35916 2.44389 -1.71635 -2.83884 -0.75638 1.39109 -0.69429 1.38817 -2.74754 0.13188 2.29526 -1.92933 -1.86251 0.30088 2.35947 2.25850 -1.86130 0.19729 1.06349 3.14147 -1.01567 3.00217 -1.20303 0.92301 -1.11221 0.96577 3.09181 3.05112 -1.14243 0.95345 1.06582 -3.12773 -1.03186 -1.13747 0.95216 3.04803 0.74165 -1.31809 2.85643 -1.36973 2.85371 0.74505 2.73575 0.67601 -1.43266 2.97956 -1.20719 0.89770 -1.36009 0.73635 2.84123 0.84568 2.94212 -1.23618 0.87377 2.97649 -1.21975 -1.01410 1.08863 -3.10761 3.06900 -1.11146 0.97548 -0.55781 1.51071 -2.67123 -2.72743 -0.65892 1.44233 1.46674 -2.74794 -0.64669 1.46984 -1.65713 -2.71907 0.43714 -0.59392 2.56230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000023 0.009014 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.656270e-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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 29 13 30 13 5 6 7 9 10 8 11 12 8 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4951 0.9918 1.4073 0.9962 1.2504 1.5302 1.5147 1.5924 1.5465 1.5474 1.5489 1.5532 1.5412 1.5505 1.5131 1.1039 1.1039 1.1036 1.1049 1.1059 1.103 1.1054 1.1023 1.1028 1.1053 1.1041 1.1033 1.104 1.1054 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 4 13 1 1 5 4 4 4 7 7 9 4 4 4 8 8 11 5 5 5 8 8 13 6 6 6 7 7 15 5 5 5 17 17 18 5 5 5 20 20 21 6 6 6 23 23 24 6 6 6 26 26 27 2 2 3 1 2 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 29 30 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 7 7 102.0892 108.9539 110.5264 110.4745 110.8159 101.4585 106.7565 114.5477 113.8443 110.386 109.7011 98.6304 114.4685 108.4372 112.2409 112.8112 109.8626 105.6566 113.321 107.4652 112.7714 110.5596 106.9837 104.3075 110.5621 111.8312 109.8454 111.9498 108.3223 109.1046 111.3268 111.135 107.9667 108.1266 109.0751 108.9729 110.6961 111.9221 108.8849 108.6485 107.6483 109.8217 112.567 109.7542 107.8026 108.5578 108.2347 110.2727 110.8624 110.4771 108.7327 108.5085 107.9117 121.4096 111.0355 127.5493 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 30 30 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 9 9 9 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 7 7 7 9 9 9 4 4 4 11 11 11 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 8 8 8 11 11 11 5 5 5 13 13 13 14 14 14 5 5 8 8 14 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 13 13 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 5 6 3 7 7 9 10 7 9 10 8 11 12 8 11 12 8 13 14 8 13 14 8 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 15 16 7 15 16 7 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 15 16 6 15 16 6 15 16 2 3 2 3 2 118.6376 -118.3485 0.8906 -178.3134 143.3853 -97.1561 24.4827 20.5702 140.0288 -98.3324 -162.6239 -43.3044 79.7337 -39.7788 79.5408 -157.4212 7.5659 131.522 -110.5023 -106.7147 17.2413 135.2171 129.4059 -106.638 11.3378 60.939 179.9955 -58.1976 172.0332 -68.9103 52.8966 -63.7179 55.3386 177.1455 174.776 -65.5044 54.5874 61.0276 -179.2528 -59.161 -65.2107 54.5089 174.6008 42.5066 -75.5184 163.6867 -78.4692 163.5057 42.7109 156.7659 38.7408 -82.054 170.67 -69.215 51.4015 -77.9713 42.1437 162.7602 48.4044 168.5195 -70.8641 50.0316 170.5061 -69.9133 -58.1371 62.3374 -178.082 175.8102 -63.7154 55.8652 -31.9733 86.5423 -153.0745 -156.2744 -37.7588 82.6244 84.0041 -157.4804 -37.0972 84.4931 -94.65 -155.5275 25.3294 -33.7621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:11,12,9,10,8,7,13,6,5,4,2,3,1/E:(1,2)(3,4)/CRV:7.3,12.1/rA:30OOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s5;s6;s6;s2s3s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.662040 0.000000 5.427739 2.279415 0.000000 1.438206 4.532880 4.045399 0.000000 2.416727 3.273053 3.325273 1.474219 0.000000 2.400467 4.755799 4.174642 1.464757 2.426912 0.000000 3.604410 2.348694 2.416849 2.368114 1.553265 2.411279 0.000000 3.608939 3.624094 2.871136 2.290348 2.450502 1.532244 1.531829 0.000000 3.193143 3.515055 3.217733 2.409680 1.538678 3.618025 2.596777 3.479710 0.000000 2.746912 3.687941 4.521227 2.548511 1.540399 3.400880 2.536185 3.636370 2.491750 0.000000 2.854034 5.309248 5.270010 2.540402 3.212151 1.538586 3.117971 2.535072 4.660326 3.552159 0.000000 3.071248 6.042005 4.997074 2.452430 3.729035 1.532375 3.761511 2.529227 4.602985 4.807534 2.501747 0.000000 4.871122 1.355448 1.222044 3.573755 2.578239 3.729291 1.498211 2.504340 2.850427 3.528213 4.572134 4.865490 0.000000 4.021605 2.402919 3.210053 3.026263 2.195005 2.841139 1.099288 2.122241 3.431671 2.526607 2.983494 4.299099 2.110008 0.000000 4.092563 3.918694 2.478506 2.701045 2.956620 2.179226 2.185298 1.098055 3.545187 4.363797 3.463571 2.620865 2.613520 3.017241 0.000000 4.468845 3.900749 3.347950 3.271850 3.381150 2.200268 2.184514 1.096164 4.495458 4.343966 2.667820 3.005060 2.967512 2.320819 1.763761 0.000000 2.987844 4.532995 4.281607 2.690129 2.188096 4.100986 3.543716 4.304658 1.096943 2.751476 5.072810 4.944426 3.943060 4.295375 4.381987 5.355639 0.000000 4.142296 3.010112 3.171726 3.384543 2.191179 4.476338 2.909086 4.090749 1.095808 2.728226 5.393578 5.575383 2.732306 3.587514 4.180465 4.994095 1.764116 0.000000 3.647487 3.780501 2.773809 2.648787 2.196272 3.677301 2.847133 3.370453 1.096391 3.469122 4.970550 4.382556 2.839985 3.867597 3.092804 4.406619 1.765034 1.772573 0.000000 3.825153 3.139986 4.452289 3.477643 2.181282 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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 1.13245 0.85928 0.95767 0.94141 1.12134 1.16699 1.11685 0.38170 0.41396 0.32783 1.13230 0.85939 0.95328 0.86839 1.01773 1.24172 1.21672 0.19844 0.47699 0.42955 1.13247 0.85919 0.97385 0.84160 1.30064 1.03835 1.06238 0.42570 0.32473 0.25695 1.15961 0.83041 0.85287 0.84547 0.83202 0.85068 1.25508 0.06417 0.07893 0.42560 1.17441 0.81391 0.74287 0.44164 0.79520 0.87320 0.88046 -0.02649 0.00082 -0.00793 1.17438 0.81394 0.74088 0.42233 0.89332 0.80191 0.86701 -0.02726 -0.05577 -0.04965 1.17421 0.81397 0.72558 0.59392 0.86298 0.87794 0.93478 0.07886 0.02581 0.14974 1.17423 0.81411 0.72183 0.66332 0.85398 0.88897 0.94690 0.07074 0.16788 0.29324 1.17423 0.81415 0.72748 0.68946 0.90984 0.92342 0.88968 0.19867 0.23588 0.17996 1.17422 0.81421 0.72655 0.69409 0.93173 0.89884 0.89482 0.21134 0.20031 0.20037 1.17420 0.81425 0.72497 0.69266 0.92614 0.92825 0.87595 0.24249 0.21754 0.15904 1.17423 0.81419 0.72704 0.69243 0.90934 0.90822 0.90649 0.20465 0.21777 0.21337 1.17457 0.81377 0.80997 0.21392 0.90578 0.75588 0.80818 0.13507 0.15734 0.11301 0.51651 0.20276 0.51282 0.21510 0.51802 0.25145 0.51419 0.26852 0.51569 0.27908 0.51230 0.23556 0.51274 0.25885 0.51243 0.25405 0.51745 0.25657 0.51392 0.27358 0.51925 0.26101 0.51157 0.24336 0.51324 0.25367 0.51434 0.27577 0.51428 0.26477 0.49556 0.14171 0.47936 0.14369 0.1790 -0.4046 -0.7494 0.8702 -73.0164 -79.8902 -80.5756 -3.2954 -6.3647 -6.0351 4.8110 -2.0628 -2.7482 -3.2954 -6.3647 -6.0351 62.5441 2.9400 6.8757 -1.4979 -4.2971 -1.2995 -9.4890 -4.4569 2.4309 -0.6569 -1383.4860 -841.4384 -487.1622 38.8902 -83.9307 30.2668 -21.6532 -17.1421 -6.8513 -435.8874 -373.4831 -216.3357 -42.7201 -22.7365 21.2542 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 0 170.10119999999995 AuxInfo=1/0/N:11,12,9,10,8,7,13,6,5,4,2,3,1/E:(1,2)(3,4)/CRV:7.3,12.1/rA:30OOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s5;s6;s6;s2s3s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.702341 0.000000 5.624158 2.319122 0.000000 1.495068 4.577758 4.191991 0.000000 2.486159 3.241996 3.434934 1.530175 0.000000 2.472609 4.854994 4.308758 1.514699 2.506603 0.000000 3.677547 2.408077 2.481820 2.417697 1.592390 2.447440 0.000000 3.681545 3.747496 2.955028 2.323222 2.504474 1.548855 1.550504 0.000000 3.304692 3.420715 3.318468 2.469296 1.546457 3.705737 2.630252 3.520342 0.000000 2.762202 3.647615 4.627751 2.589082 1.547414 3.451760 2.578155 3.685662 2.529714 0.000000 2.875081 5.384429 5.374530 2.579845 3.257277 1.553193 3.132168 2.575356 4.718682 3.554883 0.000000 3.121760 6.180208 5.181489 2.479119 3.811380 1.541153 3.820522 2.573903 4.704562 4.853566 2.532619 0.000000 4.956386 1.407311 1.250439 3.628990 2.594814 3.791831 1.513139 2.551434 2.847867 3.555867 4.610926 4.966357 0.000000 4.058500 2.452182 3.256169 3.070258 2.193023 2.895396 1.103869 2.196525 3.423507 2.506516 3.011042 4.379690 2.117523 0.000000 4.139415 4.028950 2.569159 2.686840 2.963638 2.195125 2.187412 1.103899 3.528995 4.376956 3.515316 2.686522 2.653079 3.078749 0.000000 4.550248 4.077071 3.390089 3.319292 3.452904 2.210891 2.213837 1.103557 4.545267 4.420473 2.727594 3.033498 3.020489 2.440070 1.789511 0.000000 3.054430 4.447984 4.388017 2.696245 2.175067 4.150077 3.568640 4.316809 1.104932 2.787316 5.102452 4.991244 3.947938 4.283127 4.329925 5.382880 0.000000 4.236490 2.898168 3.298055 3.455139 2.204192 4.577244 2.970386 4.164541 1.105883 2.752990 5.450745 5.696385 2.763715 3.585591 4.212261 5.078072 1.788209 0.000000 3.784484 3.675974 2.836631 2.702991 2.199572 3.752453 2.840599 3.374086 1.102972 3.500680 5.023752 4.493104 2.796098 3.838948 3.040175 4.407500 1.787665 1.799103 0.000000 3.853228 3.049943 4.521568 3.520246 2.174522 4.298086 2.805005 4.194709 2.798570 1.105369 4.389973 5.758969 3.379361 2.567309 4.851737 4.831385 3.212196 2.568897 3.789083 0.000000 2.583180 4.559925 5.436836 2.903307 2.194361 4.030313 3.546535 4.518614 2.735527 1.102309 4.156731 5.255847 4.465008 3.595278 5.109194 5.342535 2.538196 3.011884 3.774790 1.796017 0.000000 2.827160 4.155405 5.179960 2.840240 2.210182 3.286414 2.833446 3.704788 3.504994 1.102808 2.910235 4.716671 4.049689 2.428091 4.593176 4.239384 3.771927 3.802464 4.371982 1.793771 1.779991 0.000000 3.864939 6.032617 5.866926 3.512984 4.242355 2.190523 3.834858 2.972635 5.675886 4.612331 1.105306 2.681699 5.210836 3.662502 3.843090 2.745289 6.118699 6.403885 5.860578 5.376757 5.255546 3.920514 0.000000 3.303662 4.761957 5.189092 2.953784 3.090688 2.224320 2.800013 2.738052 4.634461 3.061463 1.104081 3.505644 4.240967 2.317720 3.814403 2.791258 5.117343 5.171129 5.091905 3.712462 3.827784 2.260145 1.785192 0.000000 2.463780 6.145218 6.225646 2.777236 3.627861 2.188194 3.923114 3.505581 5.019182 3.670930 1.103345 2.862459 5.433055 3.818063 4.353861 3.799854 5.173306 5.805984 5.429295 4.632321 4.000500 2.968255 1.793134 1.788499 0.000000 3.459156 6.223951 4.895630 2.645465 3.932782 2.184693 4.016988 2.814449 4.474629 5.192430 3.497576 1.103958 4.914307 4.794301 2.487931 3.439648 4.736797 5.497125 4.035664 6.048293 5.535319 5.277248 3.733820 4.369219 3.831382 0.000000 4.131703 6.602960 5.524217 3.447676 4.626209 2.193285 4.302690 2.857229 5.597426 5.640984 2.815778 1.105418 5.377532 4.745156 2.971597 2.914013 5.995125 6.525585 5.330947 6.479619 6.158016 5.384156 2.513485 3.771911 3.308520 1.795690 0.000000 2.891808 6.984651 6.150534 2.812267 4.288379 2.188537 4.594851 3.529856 5.181939 5.110170 2.745705 1.105610 5.847238 5.065917 3.733080 4.003286 5.254986 6.220626 5.094059 6.120820 5.321998 4.895955 2.926343 3.812070 2.635248 1.793324 1.787757 0.000000 0.991796 6.287180 5.963476 1.959588 3.056267 3.040650 4.320790 4.218821 3.470496 3.514969 3.692231 3.300802 5.458699 4.860972 4.451113 5.157770 2.997780 4.476974 3.791013 4.557207 3.167611 3.749641 4.592493 4.237255 3.261045 3.382691 4.381034 2.952346 0.000000 6.559270 0.996216 2.385888 5.387988 4.075479 5.691652 3.273181 4.482426 3.967102 4.547420 6.319581 6.929585 1.970716 3.415501 4.580792 4.776058 4.985735 3.305204 4.066622 3.889407 5.386425 5.124462 6.929188 5.731246 7.102406 6.865253 7.326181 7.782046 7.071370 0.000000 1.1875499 0.6155702 0.5224089 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= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6067 LenP2D= 20973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.62D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -632.353545704960 -632.485994440801 -0.132448735841 -632.605036183161 -0.119041742360 -631.647450840589 0.957585342572 -632.618118285613 -0.970667445024 -632.725939236602 -0.107820950989 -632.726874182576 -0.000934945974 -632.727166241262 -0.000292058686 -632.727218198328 -0.000051957066 -632.727221090716 -0.000002892388 -632.727409401663 -0.000188310948 -632.727409542975 -0.000000141312 -632.727409499652 0.000000043323 -632.727409632873 -0.000000133222 -632.727409638310 -0.000000005437 -632.727409638422 -0.000000000112 -632.727409638419 0.000000000003 -632.727409638433 -0.000000000014 -632.727409638 18 6.305599584991e+02 -3.327510051276e+03 1.140025525559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 4160749568 MDV= 4069110760 LenX= 4069110760 LenY= 4069083423 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.04341549e-02 -1.59180708e-01 -2.94823540e-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 8 8 8 7 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 -0.013449498 -0.014018668 -0.009710041 0.015411644 -0.015410569 -0.023757452 0.018191299 0.022672261 0.036421220 0.003382849 0.012244348 0.005557253 0.016625027 -0.020679152 0.001781466 -0.008361770 0.020926842 -0.002595198 -0.002030689 0.010712104 -0.009091467 0.000370509 0.009249341 0.004153160 0.007287250 0.001083538 0.003807390 -0.001752762 -0.004312691 -0.003055863 -0.004200225 -0.000710352 -0.005055928 -0.002385459 0.001691458 0.002735420 -0.029940881 -0.008900430 -0.012812993 0.002195750 -0.007721901 -0.002560934 0.001304087 -0.001095810 0.004286663 -0.001510497 0.003307537 -0.003691288 -0.004956318 -0.003867900 -0.000615932 0.006734629 -0.003151686 -0.001888242 -0.000263319 0.004656078 0.001909080 0.006736119 0.001053396 -0.000164257 -0.003254296 -0.002589144 0.002775590 -0.004390712 0.002371034 -0.004801312 -0.000951168 0.006416524 -0.000392837 0.005111522 -0.004308692 -0.004073765 -0.003628272 -0.004149219 0.001560285 0.004107478 -0.001262075 0.004430675 -0.001735329 0.005322415 -0.003464498 -0.005883774 -0.003228888 -0.000987623 -0.010615739 -0.008501526 0.014597383 0.011852543 0.002201827 0.004704048 0.036421220 0.009364528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.739678277980 -632.739715765487 -0.000037487507 -632.739715988938 -0.000000223451 -632.739716010549 -0.000000021611 -632.739716076807 -0.000000066258 -632.739716083092 -0.000000006285 -632.739716083313 -0.000000000221 -632.739716083330 -0.000000000017 -632.739716083336 -0.000000000006 -632.739716083 9 6.296859858553e+02 -3.298117627425e+03 1.125929754296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 4160749568 MDV= 4069110760 LenX= 4069110760 LenY= 4069083423 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.812664 -18.782947 -18.769189 -14.029391 -10.038402 -9.948556 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6.296859858553D+02 PT1305S 2017-06-20T05:03:48.000+02:00 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 O O O N 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 -0.419490 -0.394501 -0.215870 -0.194831 0.311909 0.418903 -0.237787 -0.595184 -0.742779 -0.746493 -0.755505 -0.767731 0.112520 0.280729 0.272079 0.230533 0.217287 0.205229 0.252137 0.228405 0.233518 0.225988 0.212500 0.219740 0.245068 0.233096 0.209894 0.220956 0.362738 0.376944 0.00000 -9.94856 -9.93842 -9.92401 -9.89889 -9.87966 -9.87943 -9.87935 -9.87911 -1.01772 -0.95542 -0.93757 -0.81368 -0.72704 -0.69961 -0.65137 -0.62042 -0.61189 -0.61073 -0.54677 -0.50096 -0.50001 -0.45592 -0.43714 -0.42140 -0.41607 -0.40080 -0.38949 -0.38031 -0.37313 -0.36235 -0.36027 -0.35124 -0.33804 -0.33537 -0.33425 -0.32112 -0.31260 -0.30786 -0.30437 -0.28902 -0.28508 -0.28109 -0.27704 -0.23639 -0.23027 -0.17542 -0.05768 0.01510 0.03468 0.06250 0.08459 0.08950 0.10220 0.10491 0.11788 0.12358 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0.37517 0.04472 0.43355 0.00201 0.04832 -0.01556 -0.04696 -0.00854 -0.01162 -0.03418 -0.04302 0.02830 0.01248 0.00460 0.00267 -0.00180 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13252 0.85926 0.96063 0.94468 1.11185 1.15465 1.10752 0.39328 0.42593 0.34699 1.13238 0.85933 0.95497 0.89219 1.00601 1.22332 1.21036 0.21998 0.47274 0.44845 1.13254 0.85914 0.97711 0.85349 1.28221 1.04549 1.04748 0.42072 0.32865 0.28208 1.15987 0.83022 0.86614 0.88830 0.80307 0.82068 1.22448 0.08188 0.09147 0.41866 1.17452 0.81390 0.74247 0.47064 0.77466 0.85702 0.87140 -0.00912 0.00761 0.00202 1.17447 0.81394 0.74049 0.45395 0.88299 0.78274 0.85896 -0.03126 -0.04069 -0.03921 1.17428 0.81399 0.72495 0.60753 0.84560 0.86941 0.92855 0.06809 0.03679 0.14176 1.17427 0.81413 0.72144 0.67755 0.84601 0.88290 0.94165 0.07114 0.17065 0.27190 1.17425 0.81419 0.72634 0.69883 0.90632 0.92004 0.88406 0.19095 0.23048 0.17393 1.17424 0.81424 0.72571 0.70339 0.92877 0.89443 0.88886 0.20590 0.19746 0.19751 1.17423 0.81428 0.72321 0.70739 0.91979 0.92798 0.86615 0.23527 0.22428 0.15459 1.17425 0.81423 0.72576 0.70302 0.90221 0.90405 0.90319 0.19766 0.21603 0.21338 1.17470 0.81375 0.81049 0.26787 0.89245 0.74295 0.77806 0.13276 0.14836 0.12227 0.51333 0.21342 0.50964 0.22720 0.51351 0.25800 0.51040 0.27332 0.51027 0.28273 0.50972 0.24511 0.50862 0.26552 0.50927 0.25880 0.51326 0.25807 0.51019 0.27997 0.51473 0.27139 0.50666 0.24164 0.50963 0.25952 0.51027 0.28210 0.50985 0.27033 0.48676 0.15368 0.47357 0.15022 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 O O O N 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 -0.437303 -0.419745 -0.228902 -0.184759 0.294885 0.403620 -0.210963 -0.571650 -0.719391 -0.730513 -0.747167 -0.753778 0.116350 0.273251 0.263157 0.228482 0.216282 0.206995 0.245168 0.225863 0.231937 0.228669 0.209843 0.213880 0.251702 0.230847 0.207631 0.219823 0.359566 0.376219 0.00000 -1.19334573e-01 -2.23502677e-01 -2.33300044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3033 -0.5681 -0.5930 0.8754 -74.3190 -80.1347 -80.6382 -4.1759 -5.6117 -6.0615 4.0450 -1.7707 -2.2742 -4.1759 -5.6117 -6.0615 51.4030 0.0991 7.9716 -5.9731 -10.2150 1.7402 -9.2856 -4.3282 3.2465 -0.4284 -1469.7576 -860.5037 -486.7013 28.3334 -77.9827 34.3143 -26.5684 -15.1728 -7.9886 -452.5891 -386.6924 -219.8100 -46.9904 -23.5150 25.1800 0 -632.7397161 5.444E-9 4.334E-5 3.0073319,-1.3164967,-1.6908352,-3.1046573,-4.1721475,-4.506547 C01 [X(C9H17N1O3)] -0.1193346 -0.2235027 -0.2333 @ 0.000029306 0.000037185 -0.000006630 -0.000019254 -0.000046335 -0.000046653 0.000079563 0.000147956 0.000157255 -0.000027107 -0.000007172 -0.000081371 -0.000008187 0.000022099 0.000005445 0.000001061 -0.000051671 0.000066534 -0.000081283 0.000013746 0.000010298 0.000046422 0.000086713 0.000031635 0.000063090 -0.000022247 0.000046436 0.000022346 -0.000079237 -0.000050235 -0.000043162 0.000021085 -0.000059967 -0.000007891 0.000006678 0.000050499 -0.000064716 -0.000098013 -0.000158667 0.000030679 -0.000004781 -0.000010667 0.000008643 -0.000035821 -0.000007683 -0.000012088 -0.000025601 -0.000011462 -0.000005603 0.000007787 -0.000009618 -0.000014959 0.000014076 -0.000024605 -0.000008725 0.000012058 -0.000011061 -0.000000584 0.000025249 0.000003634 -0.000009368 0.000022658 0.000015015 -0.000000521 0.000000896 0.000003584 0.000006128 -0.000002780 0.000023493 -0.000002871 -0.000017367 0.000018050 0.000011482 -0.000016450 -0.000000092 0.000009608 -0.000008116 -0.000005842 -0.000007641 -0.000010672 -0.000009115 0.000006986 -0.000015694 -0.000007214 -0.000009008 -0.000011549 0.000043058 0.000007654 0.000035319 0.000025944 170.10119999999995 AuxInfo=1/0/N:11,12,9,10,8,7,13,6,5,4,2,3,1/E:(1,2)(3,4)/CRV:7.3,12.1/rA:30OOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s5;s6;s6;s2s3s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000092169 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,9,10,8,7,13,6,5,4,2,3,1/E:(1,2)(3,4)/CRV:7.3,12.1/rA:30OOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s5;s6;s6;s2s3s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14263.inp" -scrdir="/scratch/" chk=000092169-Freq.chk nprocshared=8 mem=31GB #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 000092169 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000192 0.000053 0.014739 0.003991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.292521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.7621442276 164 380 164 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 30 30 30 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 0 170.10119999999995 AuxInfo=1/0/N:11,12,9,10,8,7,13,6,5,4,2,3,1/E:(1,2)(3,4)/CRV:7.3,12.1/rA:30OOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s5;s6;s6;s2s3s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.702341 0.000000 5.624158 2.319122 0.000000 1.495068 4.577757 4.191991 0.000000 2.486159 3.241996 3.434934 1.530175 0.000000 2.472610 4.854993 4.308758 1.514699 2.506603 0.000000 3.677547 2.408077 2.481821 2.417696 1.592389 2.447440 0.000000 3.681546 3.747496 2.955029 2.323223 2.504474 1.548855 1.550504 0.000000 3.304692 3.420714 3.318468 2.469296 1.546457 3.705737 2.630253 3.520342 0.000000 2.762202 3.647614 4.627752 2.589082 1.547415 3.451760 2.578155 3.685662 2.529714 0.000000 2.875082 5.384428 5.374530 2.579845 3.257277 1.553193 3.132167 2.575355 4.718682 3.554884 0.000000 3.121760 6.180207 5.181489 2.479119 3.811379 1.541152 3.820521 2.573903 4.704562 4.853566 2.532618 0.000000 4.956386 1.407311 1.250440 3.628989 2.594813 3.791831 1.513139 2.551434 2.847867 3.555867 4.610925 4.966357 0.000000 4.058501 2.452182 3.256169 3.070259 2.193023 2.895396 1.103869 2.196525 3.423508 2.506516 3.011042 4.379690 2.117523 0.000000 4.139415 4.028950 2.569159 2.686840 2.963637 2.195124 2.187412 1.103899 3.528995 4.376956 3.515316 2.686522 2.653079 3.078749 0.000000 4.550248 4.077070 3.390088 3.319291 3.452903 2.210890 2.213836 1.103556 4.545266 4.420473 2.727594 3.033498 3.020489 2.440070 1.789511 0.000000 3.054430 4.447983 4.388017 2.696244 2.175067 4.150077 3.568640 4.316809 1.104932 2.787317 5.102452 4.991244 3.947937 4.283127 4.329925 5.382879 0.000000 4.236490 2.898168 3.298056 3.455138 2.204191 4.577244 2.970387 4.164541 1.105882 2.752990 5.450745 5.696384 2.763715 3.585591 4.212261 5.078072 1.788209 0.000000 3.784484 3.675974 2.836631 2.702991 2.199572 3.752453 2.840600 3.374087 1.102973 3.500681 5.023752 4.493103 2.796098 3.838949 3.040175 4.407499 1.787665 1.799104 0.000000 3.853229 3.049942 4.521568 3.520246 2.174522 4.298087 2.805005 4.194710 2.798571 1.105369 4.389974 5.758969 3.379361 2.567310 4.851737 4.831385 3.212197 2.568897 3.789083 0.000000 2.583181 4.559924 5.436837 2.903308 2.194361 4.030314 3.546535 4.518615 2.735527 1.102309 4.156732 5.255847 4.465008 3.595279 5.109194 5.342535 2.538196 3.011883 3.774790 1.796017 0.000000 2.827161 4.155404 5.179961 2.840240 2.210182 3.286414 2.833446 3.704789 3.504994 1.102808 2.910235 4.716671 4.049689 2.428091 4.593176 4.239384 3.771927 3.802464 4.371982 1.793771 1.779991 0.000000 3.864939 6.032617 5.866926 3.512984 4.242355 2.190523 3.834858 2.972635 5.675887 4.612331 1.105306 2.681698 5.210836 3.662502 3.843089 2.745289 6.118699 6.403885 5.860578 5.376758 5.255547 3.920515 0.000000 3.303662 4.761957 5.189093 2.953784 3.090688 2.224320 2.800013 2.738052 4.634461 3.061463 1.104081 3.505643 4.240967 2.317721 3.814403 2.791258 5.117343 5.171129 5.091906 3.712463 3.827785 2.260145 1.785192 0.000000 2.463780 6.145218 6.225647 2.777237 3.627862 2.188195 3.923114 3.505582 5.019183 3.670931 1.103346 2.862459 5.433055 3.818064 4.353861 3.799854 5.173307 5.805984 5.429295 4.632322 4.000501 2.968255 1.793134 1.788499 0.000000 3.459157 6.223950 4.895630 2.645465 3.932782 2.184694 4.016988 2.814449 4.474630 5.192431 3.497576 1.103959 4.914307 4.794302 2.487931 3.439648 4.736797 5.497125 4.035663 6.048294 5.535320 5.277248 3.733820 4.369219 3.831383 0.000000 4.131703 6.602961 5.524218 3.447677 4.626209 2.193285 4.302690 2.857229 5.597426 5.640984 2.815778 1.105418 5.377532 4.745157 2.971597 2.914014 5.995126 6.525586 5.330948 6.479620 6.158017 5.384156 2.513485 3.771912 3.308520 1.795690 0.000000 2.891808 6.984651 6.150534 2.812267 4.288379 2.188537 4.594850 3.529856 5.181939 5.110170 2.745705 1.105610 5.847238 5.065917 3.733080 4.003286 5.254987 6.220626 5.094059 6.120821 5.321999 4.895955 2.926342 3.812070 2.635248 1.793325 1.787757 0.000000 0.991796 6.287179 5.963475 1.959588 3.056267 3.040650 4.320789 4.218821 3.470496 3.514969 3.692231 3.300802 5.458699 4.860972 4.451112 5.157769 2.997780 4.476974 3.791013 4.557207 3.167611 3.749641 4.592493 4.237255 3.261045 3.382691 4.381033 2.952346 0.000000 6.559271 0.996217 2.385888 5.387988 4.075479 5.691652 3.273182 4.482426 3.967102 4.547420 6.319581 6.929585 1.970717 3.415502 4.580792 4.776058 4.985734 3.305204 4.066622 3.889407 5.386425 5.124462 6.929188 5.731247 7.102407 6.865253 7.326182 7.782047 7.071370 0.000000 C9H17NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,12,9,10,8,7,13,6,5,4,2,3,1/E:(1,2)(3,4)/CRV:7.3,12.1/rA:30OOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s5;s6;s6;s2s3s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1875497 0.6155702 0.5224090 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= 6328 NPrTT= 31699 LenC2= 6067 LenP2D= 20973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.62D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -632.374734165249 -632.500836115753 -0.126101950505 -632.592798650273 -0.091962534520 -631.796594557765 0.796204092508 -632.659965970651 -0.863371412886 -632.733305375536 -0.073339404885 -632.739054142525 -0.005748766989 -632.739559315758 -0.000505173233 -632.739614734221 -0.000055418463 -632.739618597479 -0.000003863258 -632.739740372107 -0.000121774628 -632.739740525386 -0.000000153279 -632.739740501023 0.000000024362 -632.739740670933 -0.000000169909 -632.739740685373 -0.000000014441 -632.739740685823 -0.000000000450 -632.739740685864 -0.000000000041 -632.739740685884 -0.000000000020 -632.739740686 18 6.296858641787e+02 -3.298117411735e+03 1.125929662643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885065. IVT= 101870 IEndB= 101870 NGot= 4160749568 MDV= 4069110484 LenX= 4069110484 LenY= 4069083147 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791961. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.20D-15 1.08D-09 XBig12= 1.19D+02 3.71D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.20D-15 1.08D-09 XBig12= 3.73D+01 2.51D+00. 90 vectors produced by pass 2 Test12= 6.20D-15 1.08D-09 XBig12= 4.74D-02 2.41D-02. 90 vectors produced by pass 3 Test12= 6.20D-15 1.08D-09 XBig12= 2.09D-05 4.63D-04. 45 vectors produced by pass 4 Test12= 6.20D-15 1.08D-09 XBig12= 1.39D-09 3.46D-06. 3 vectors produced by pass 5 Test12= 6.20D-15 1.08D-09 XBig12= 8.45D-14 2.38D-08. 1 vectors produced by pass 6 Test12= 6.20D-15 1.08D-09 XBig12= 8.28D-17 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 409 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.359 2.136 110.125 0.383 2.291 100.040 193.101 -6.446 184.984 2.692 15.528 178.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1098.800S 2017-06-20T05:06:32.000+02:00 -18.81266 -18.78295 -18.76919 -14.02940 -10.03840 -9.94856 -9.93843 -9.92401 -9.89890 -9.87966 -9.87943 -9.87935 -9.87912 -1.01772 -0.95542 -0.93757 -0.81368 -0.72704 -0.69961 -0.65137 -0.62042 -0.61189 -0.61073 -0.54677 -0.50096 -0.50001 -0.45592 -0.43714 -0.42140 -0.41607 -0.40080 -0.38949 -0.38031 -0.37314 -0.36235 -0.36027 -0.35124 -0.33804 -0.33537 -0.33425 -0.32112 -0.31260 -0.30786 -0.30437 -0.28902 -0.28508 -0.28109 -0.27704 -0.23640 -0.23027 -0.17542 -0.05768 0.01510 0.03468 0.06250 0.08459 0.08950 0.10220 0.10491 0.11788 0.12358 0.12450 0.13137 0.13753 0.14090 0.14988 0.15928 0.16083 0.16950 0.17471 0.18333 0.18677 0.19528 0.20383 0.20594 0.21403 0.21711 0.21897 0.23948 0.25005 0.25935 0.26611 0.27918 0.29126 0.30138 0.31527 0.32521 0.33086 0.34162 0.35344 0.37099 0.37471 0.38525 0.39452 0.39534 0.41547 0.42680 0.45411 0.45462 0.46289 0.47797 0.49121 0.51463 0.52350 0.52545 0.54698 0.57408 0.60376 0.62564 0.64387 0.68591 0.69246 0.71323 0.73627 0.76520 0.78128 0.79948 0.80618 0.82925 0.85119 0.86747 0.88353 0.90191 0.92383 0.94730 0.97599 0.97982 1.00013 1.01411 1.05837 1.06370 1.07770 1.09160 1.10187 1.12858 1.14073 1.15353 1.17128 1.17726 1.20126 1.22206 1.24559 1.27268 1.31081 1.36140 1.39448 1.49420 1.57286 1.65438 1.68060 1.74636 22.39645 22.52367 22.56595 22.62252 22.64787 22.65576 22.67920 22.68773 22.70690 31.54056 41.47070 41.47376 41.55002 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 O O O N 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 -0.437278 -0.419754 -0.228896 -0.184811 0.295011 0.403525 -0.211056 -0.571569 -0.719455 -0.730545 -0.747098 -0.753810 0.116352 0.273262 0.263140 0.228482 0.216297 0.207000 0.245168 0.225875 0.231950 0.228673 0.209837 0.213876 0.251701 0.230856 0.207642 0.219835 0.359566 0.376224 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 O N C C C C C C C C C -0.077712 -0.043530 -0.228896 -0.184811 0.295011 0.403525 0.062206 -0.079947 -0.050990 -0.044048 -0.071684 -0.095477 0.116352 0.00000 -1.08421731e-01 2.29856073e-01 2.32490255e-01 1.28358662e+02 2.13648151e+00 1.10124591e+02 3.83046144e-01 2.29138047e+00 1.00039961e+02 -11.4174 -0.0008 -0.0003 0.0005 6.8705 8.0632 47.9507 49.4824 110.9770 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.9325 49.4062 110.9689 143.6515 197.7480 203.6741 214.9813 224.4361 230.3787 265.9902 271.3073 280.6681 297.8778 310.8139 329.0340 346.2449 355.2670 388.3231 417.6910 478.5920 528.2331 553.5217 574.2632 590.3224 614.8470 633.9539 699.4364 764.5274 810.9326 877.6877 904.6296 922.5013 936.2081 945.7478 950.4848 962.5701 994.1056 996.6646 1021.1782 1030.9976 1071.4829 1110.0726 1164.1745 1173.4632 1191.0991 1211.4684 1239.5554 1244.4674 1247.6896 1266.5705 1294.7798 1302.5412 1363.2097 1371.6335 1373.7453 1387.4265 1391.3766 1453.6554 1457.6200 1463.3988 1468.2540 1473.6618 1475.1134 1480.3644 1484.6283 1492.9695 1661.8054 2979.6356 2982.6190 2988.8661 2995.3014 3019.8770 3035.6936 3074.5787 3076.3001 3079.0437 3085.1126 3091.3439 3092.6235 3097.6748 3098.2115 3107.2041 3505.2358 3548.8288 8.3919 4.2081 3.2498 4.5303 1.2930 1.5919 1.3452 2.0792 1.4471 2.1135 1.2499 2.9789 2.8884 2.4766 3.2531 1.1915 2.0294 2.8594 2.7150 2.7165 3.7066 4.0009 2.8654 2.7499 3.9452 1.6080 3.1913 3.3886 3.1660 3.5470 2.2664 1.5554 1.7272 2.2467 2.1532 2.1225 1.2952 1.8453 1.7976 2.6429 1.6291 2.0064 2.4552 2.3743 2.4825 2.4824 1.6464 1.9184 1.6682 1.5526 1.5704 1.7703 1.6557 1.2892 1.2255 1.2038 1.1980 1.0534 1.0584 1.0509 1.0727 1.0543 1.0587 1.0561 1.0572 1.0524 8.2689 1.0352 1.0354 1.0356 1.0359 1.0597 1.0848 1.0992 1.0992 1.0995 1.1034 1.1004 1.0991 1.1002 1.0995 1.0991 1.0639 1.0682 0.0114 0.0061 0.0236 0.0551 0.0298 0.0389 0.0366 0.0617 0.0453 0.0881 0.0542 0.1383 0.1510 0.1410 0.2075 0.0842 0.1509 0.2540 0.2791 0.3666 0.6094 0.7222 0.5567 0.5646 0.8787 0.3808 0.9199 1.1670 1.2267 1.6099 1.0928 0.7799 0.8920 1.1840 1.1461 1.1587 0.7541 1.0800 1.1044 1.6552 1.1020 1.4567 1.9605 1.9263 2.0751 2.1466 1.4904 1.7504 1.5301 1.4675 1.5511 1.7697 1.8129 1.4291 1.3626 1.3653 1.3665 1.3115 1.3249 1.3260 1.3625 1.3490 1.3573 1.3636 1.3730 1.3821 13.4542 5.4153 5.4269 5.4505 5.4756 5.6939 5.8899 6.1218 6.1289 6.1413 6.1878 6.1959 6.1935 6.2200 6.2183 6.2524 7.7013 7.9266 1.1701 0.5347 0.7977 0.2186 0.4936 1.8688 0.5880 1.0599 3.1379 1.0361 5.5261 15.0624 1.8870 0.7290 1.5657 70.8061 15.7745 5.6365 2.3493 3.1411 14.6041 11.6073 24.1749 31.4318 5.8868 103.9891 18.1448 8.6088 0.3528 7.8002 19.4422 2.9440 10.2478 14.2193 1.6720 21.4136 4.8774 5.7295 3.0614 145.0234 83.2879 16.0362 36.4800 25.4287 24.5445 11.9570 15.7022 18.2946 15.9682 20.8163 11.0359 43.1237 31.7412 13.6617 54.1633 30.2184 9.9878 0.2420 1.1402 3.5170 15.2744 5.8046 7.0017 16.1296 3.1509 12.1473 199.2400 29.6373 22.7484 21.4917 18.3692 17.2822 5.8878 13.6561 24.2620 45.1492 3.8424 50.5493 22.8519 14.8026 18.7671 30.6457 20.9894 18.6045 8 8 8 7 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 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