Gaussian 09 GINC-KIMIK2154 CBGUSER 000005395 EM64L-G09RevD.01 14-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 154.10179999999997 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:31OONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s4;s5;s5;s6;s6;s7;s7;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-6014.inp" -scrdir="/scratch/" chk=000005395.chk nprocshared=12 mem=21GB #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 000005395 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 8 30 3 31 4 5 6 9 10 7 11 12 8 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4257 0.9725 1.4616 0.9725 1.4916 1.4916 1.5468 1.5462 1.554 1.5468 1.5461 1.5539 1.5288 1.0992 1.098 1.5287 1.0981 1.0993 1.0944 1.0896 1.0963 1.0972 1.0964 1.0958 1.0967 1.0973 1.0963 1.0896 1.0967 1.0958 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 2 2 4 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 1 1 1 6 6 7 4 4 4 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 2 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 30 31 4 5 5 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 6 7 17 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 107.5266 99.373 106.488 106.4907 117.3122 112.3797 110.9926 109.645 110.1525 108.5448 104.8232 112.3667 111.0038 109.6422 110.1526 108.5517 104.8217 113.0071 109.9959 110.7699 108.3605 109.3534 105.0205 113.0018 110.6337 110.0057 109.4572 108.3766 105.0375 109.4672 109.4669 106.5546 111.0115 109.8592 110.3754 113.6572 111.1929 110.9223 108.3512 105.3855 106.9571 111.1706 112.3659 111.091 107.9725 107.5814 106.4095 110.929 111.2043 113.6451 106.9615 105.3805 108.3457 111.0986 112.3709 111.1733 106.4101 107.5719 107.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 2 2 2 5 5 5 2 2 2 4 4 4 3 3 3 9 9 9 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 6 7 17 4 5 6 9 10 6 9 10 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 8 15 16 8 15 16 8 15 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 7 17 1 7 17 1 7 17 1 6 17 1 6 17 1 6 17 -179.9557 58.1539 -61.2076 117.036 -117.0432 73.0793 -163.0674 -47.7308 -46.0004 77.8529 -166.8105 -73.0561 163.0918 47.7522 46.0221 -77.83 166.8304 48.8787 -72.3654 171.9785 -75.4406 163.3153 47.6592 170.3195 49.0754 -66.5807 -77.4238 45.1589 164.0487 47.6916 170.2744 -70.8359 164.2796 -73.1377 45.7521 -55.2884 65.854 -175.0604 -178.3928 -57.2504 61.8352 63.9178 -174.9398 -55.8542 -48.9269 -172.056 72.3411 75.3974 -47.7316 -163.3345 -170.3606 66.5104 -49.0926 -163.9784 -45.0714 77.5039 70.9149 -170.178 -47.6027 -45.6803 73.2267 -164.198 175.068 -65.8371 55.3011 -61.841 57.2539 178.3921 55.8509 174.9459 -63.9159 -174.0293 -53.0711 69.292 -51.8644 69.0939 -168.543 62.089 -176.9527 -54.5896 174.0556 53.0971 -68.9659 -62.1657 176.8759 54.8129 51.8704 -69.0881 168.8489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5953 LenP2D= 20656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.57D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00232 0.00246 0.00264 0.00461 0.00522 0.00542 0.00622 0.01385 0.02477 0.02503 0.04157 0.04458 0.04604 0.04736 0.04868 0.04948 0.05175 0.05250 0.05399 0.05457 0.05544 0.05645 0.05664 0.05704 0.05728 0.05901 0.06636 0.06907 0.07088 0.07490 0.08230 0.08346 0.08588 0.09637 0.10888 0.14132 0.15061 0.15311 0.15423 0.15920 0.15977 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16068 0.16188 0.16423 0.18173 0.22393 0.24976 0.25884 0.26935 0.27416 0.27666 0.28174 0.28395 0.28637 0.28730 0.31736 0.33586 0.33811 0.33819 0.33897 0.33976 0.34002 0.34031 0.34047 0.34066 0.34087 0.34094 0.34098 0.34123 0.34284 0.34770 0.34861 0.35545 0.36278 0.38500 0.41282 0.52444 0.52931 RFO step: Lambda=-5.93787455D-07. 1 2 3 0.00115734 0.00000213 0.00000000 0.00000212 0.00000024 0.00000024 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 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 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 2.79750 1.87401 2.89561 1.87389 2.90560 2.90100 2.94367 2.93797 2.92744 2.94915 2.93789 2.92732 2.89757 2.08964 2.08994 2.91184 2.09751 2.09077 2.10107 2.07975 2.08622 2.08769 2.08991 2.07992 2.08816 2.08815 2.08596 2.07966 2.08867 2.07983 2.08976 1.89328 1.76521 1.81667 1.81412 2.02827 1.94723 1.90509 1.87548 1.95530 1.91313 1.86408 1.94070 1.90701 1.87834 1.95466 1.91586 1.86418 1.97096 1.90319 1.91655 1.87839 1.91148 1.88080 1.97070 1.90109 1.89771 1.92554 1.88257 1.88410 1.84575 1.94239 1.89541 1.93077 1.92892 1.91928 1.98571 1.92440 1.89647 1.89662 1.86961 1.88805 1.92695 1.94114 1.91024 1.90197 1.88894 1.89354 1.89852 1.92223 1.98595 1.88718 1.87202 1.89502 1.91199 1.94127 1.92497 1.89547 1.88843 1.90069 3.07118 0.97362 -1.14147 2.06150 -2.09052 1.16317 -2.94967 -0.93433 -0.81960 1.35075 -2.91711 -1.16297 2.95382 0.93584 0.82125 -1.34514 2.92006 0.88476 -1.20247 3.02360 -1.25712 2.93884 0.88172 2.95999 0.87276 -1.18436 -1.40793 0.72787 2.79435 0.75767 2.89346 -1.32324 2.85261 -1.29478 0.77170 -0.98957 1.12410 -3.06709 -3.10858 -0.99490 1.09709 1.05276 -3.11675 -1.02475 -0.89021 -3.03568 1.19839 1.24892 -0.89656 -2.94567 -2.96667 1.17104 -0.87808 -2.79563 -0.73024 1.40202 1.32939 -2.88840 -0.75615 -0.76860 1.29679 -2.85414 3.06558 -1.12198 0.98882 -1.10317 0.99245 3.10325 1.01954 3.11516 -1.05723 -3.07748 -0.97233 1.15757 -0.97601 1.12914 -3.02414 1.06404 -3.11400 -0.98409 3.02369 0.97713 -1.15841 -1.12768 3.10894 0.97340 0.92640 -1.12016 3.02747 -0.00005 0.00013 -0.00015 0.00010 -0.00005 -0.00020 0.00012 0.00005 -0.00001 0.00009 0.00009 -0.00004 0.00002 0.00001 0.00002 0.00006 0.00004 0.00004 0.00007 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00005 0.00003 0.00012 -0.00015 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00007 -0.00003 0.00000 0.00007 0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00005 0.00002 -0.00001 0.00002 -0.00004 -0.00004 -0.00001 0.00002 0.00005 0.00001 -0.00002 -0.00005 0.00000 0.00001 0.00004 -0.00004 -0.00003 0.00002 0.00005 0.00002 -0.00001 -0.00005 -0.00002 0.00001 0.00005 0.00002 0.00000 -0.00006 -0.00002 -0.00004 0.00001 0.00003 -0.00007 -0.00008 -0.00007 0.00002 0.00001 0.00002 -0.00005 -0.00003 -0.00007 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00012 0.00006 -0.00009 0.00007 0.00004 -0.00001 0.00007 0.00000 -0.00002 0.00008 0.00000 -0.00003 0.00001 0.00007 0.00005 0.00010 0.00007 0.00006 0.00011 0.00006 0.00004 0.00005 0.00005 0.00002 0.00006 0.00005 0.00004 0.00006 0.00006 0.00003 0.00005 0.00004 -0.00005 -0.00015 -0.00032 0.00007 0.00004 0.00001 0.00012 -0.00002 -0.00007 -0.00008 -0.00001 0.00004 0.00001 0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00004 0.00007 -0.00003 -0.00004 0.00002 -0.00005 0.00004 -0.00021 0.00005 0.00018 0.00000 0.00000 -0.00002 0.00003 -0.00003 -0.00015 0.00003 0.00006 0.00006 -0.00003 -0.00004 -0.00006 0.00004 0.00003 0.00007 -0.00015 -0.00002 0.00003 0.00006 0.00006 0.00003 -0.00006 -0.00005 -0.00004 0.00009 0.00004 0.00002 0.00020 0.00031 0.00018 0.00053 0.00040 -0.00037 -0.00036 -0.00038 0.00008 0.00009 0.00007 0.00016 0.00011 0.00011 -0.00019 -0.00025 -0.00024 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00006 0.00012 0.00011 0.00009 0.00005 0.00009 0.00006 0.00009 0.00013 0.00010 -0.00005 -0.00001 -0.00005 0.00045 0.00045 0.00047 0.00037 0.00037 0.00039 0.00048 0.00048 0.00050 0.00016 0.00012 0.00011 0.00023 0.00018 0.00018 0.00018 0.00013 0.00013 -0.00009 -0.00013 -0.00009 -0.00013 -0.00016 -0.00013 -0.00007 -0.00010 -0.00006 -0.00005 -0.00001 -0.00005 -0.00008 -0.00004 -0.00007 -0.00009 -0.00005 -0.00008 0.00008 0.00001 -0.00001 0.00007 0.00000 -0.00002 0.00014 0.00007 0.00005 -0.00028 -0.00004 -0.00003 -0.00026 -0.00003 -0.00002 -0.00024 -0.00001 0.00001 -0.00063 0.00009 0.00015 0.00013 0.00007 -0.00023 0.00003 0.00015 -0.00003 -0.00006 0.00022 -0.00010 0.00014 0.00002 0.00012 0.00010 0.00018 0.00016 0.00019 0.00001 0.00004 0.00007 0.00004 0.00001 0.00002 0.00006 0.00004 0.00001 0.00000 0.00004 0.00002 0.00032 0.00000 0.00037 -0.00031 0.00005 0.00000 -0.00022 -0.00021 0.00000 0.00016 0.00027 0.00013 -0.00014 -0.00057 0.00006 0.00000 0.00050 0.00010 0.00028 -0.00010 -0.00019 0.00005 -0.00015 0.00013 0.00005 0.00027 -0.00014 -0.00024 -0.00007 0.00025 0.00026 0.00005 -0.00024 -0.00008 -0.00022 0.00012 -0.00008 0.00008 -0.00020 -0.00004 0.00013 0.00013 0.00003 -0.00020 -0.00010 0.00001 0.00013 0.00007 -0.00001 0.00004 0.00012 -0.00002 -0.00020 -0.00015 0.00003 0.00006 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0.00007 0.00006 0.00007 0.00007 0.00036 -0.00005 0.00023 -0.00063 0.00012 0.00004 -0.00022 -0.00009 -0.00002 0.00009 0.00020 0.00013 -0.00010 -0.00056 0.00009 -0.00005 0.00048 0.00007 0.00028 -0.00014 -0.00017 0.00006 -0.00011 0.00020 0.00002 0.00023 -0.00012 -0.00030 -0.00003 0.00003 0.00031 0.00023 -0.00024 -0.00008 -0.00023 0.00015 -0.00010 -0.00008 -0.00017 0.00002 0.00019 0.00010 -0.00001 -0.00026 -0.00006 0.00004 0.00020 -0.00008 -0.00003 0.00007 0.00018 0.00004 -0.00017 -0.00021 -0.00002 0.00002 0.00024 0.00009 -0.00012 -0.00586 -0.00576 -0.00581 0.00143 0.00138 -0.00023 -0.00039 -0.00031 0.00033 0.00018 0.00025 -0.00041 -0.00053 -0.00074 -0.00048 -0.00061 -0.00082 0.00002 -0.00001 0.00004 0.00029 0.00026 0.00031 -0.00001 -0.00003 0.00002 0.00198 0.00179 0.00191 0.00186 0.00166 0.00179 0.00209 0.00189 0.00202 -0.00002 -0.00003 0.00004 -0.00006 -0.00008 -0.00001 -0.00021 -0.00022 -0.00015 0.00025 0.00025 0.00015 0.00027 0.00027 0.00017 0.00089 0.00089 0.00080 -0.00165 -0.00149 -0.00169 -0.00180 -0.00164 -0.00184 -0.00210 -0.00194 -0.00214 0.00159 0.00175 0.00160 0.00138 0.00153 0.00138 0.00174 0.00190 0.00175 -0.00030 -0.00004 -0.00055 -0.00002 0.00024 -0.00027 -0.00021 0.00005 -0.00046 -0.00001 -0.00009 0.00033 0.00007 -0.00002 0.00040 -0.00022 -0.00030 0.00012 2.79699 1.87415 2.89567 1.87409 2.90570 2.90076 2.94377 2.93812 2.92739 2.94916 2.93811 2.92718 2.89772 2.08973 2.09012 2.91204 2.09776 2.09099 2.10137 2.07982 2.08631 2.08781 2.09000 2.07995 2.08823 2.08826 2.08604 2.07973 2.08873 2.07991 2.08983 1.89364 1.76517 1.81690 1.81349 2.02838 1.94727 1.90488 1.87539 1.95528 1.91322 1.86427 1.94082 1.90690 1.87778 1.95474 1.91582 1.86466 1.97103 1.90347 1.91641 1.87822 1.91154 1.88069 1.97090 1.90111 1.89794 1.92542 1.88227 1.88406 1.84578 1.94270 1.89564 1.93053 1.92884 1.91904 1.98586 1.92430 1.89639 1.89644 1.86963 1.88824 1.92705 1.94113 1.90998 1.90192 1.88898 1.89374 1.89844 1.92220 1.98602 1.88736 1.87205 1.89485 1.91178 1.94125 1.92499 1.89571 1.88852 1.90057 3.06533 0.96787 -1.14728 2.06293 -2.08915 1.16294 -2.95005 -0.93465 -0.81926 1.35092 -2.91685 -1.16338 2.95329 0.93510 0.82077 -1.34575 2.91924 0.88478 -1.20248 3.02364 -1.25683 2.93910 0.88203 2.95999 0.87273 -1.18434 -1.40595 0.72965 2.79626 0.75953 2.89513 -1.32145 2.85470 -1.29288 0.77372 -0.98959 1.12407 -3.06705 -3.10864 -0.99498 1.09709 1.05255 -3.11697 -1.02491 -0.88996 -3.03543 1.19854 1.24919 -0.89628 -2.94549 -2.96579 1.17193 -0.87728 -2.79728 -0.73173 1.40033 1.32759 -2.89004 -0.75798 -0.77070 1.29485 -2.85628 3.06717 -1.12024 0.99041 -1.10180 0.99398 3.10463 1.02128 3.11706 -1.05548 -3.07778 -0.97237 1.15702 -0.97603 1.12938 -3.02442 1.06383 -3.11395 -0.98456 3.02369 0.97704 -1.15809 -1.12761 3.10893 0.97380 0.92618 -1.12046 3.02759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000040 0.006834 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.304210e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 8 30 3 31 4 5 6 9 10 7 11 12 8 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4804 0.9917 1.5323 0.9916 1.5376 1.5351 1.5577 1.5547 1.5491 1.5606 1.5547 1.5491 1.5333 1.1058 1.106 1.5409 1.11 1.1064 1.1118 1.1006 1.104 1.1048 1.1059 1.1006 1.105 1.105 1.1038 1.1005 1.1053 1.1006 1.1059 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 8 3 2 2 4 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 1 1 1 6 6 7 4 4 4 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 2 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 30 31 4 5 5 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 6 7 17 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.477 101.1392 104.0877 103.9417 116.2111 111.568 109.1539 107.4571 112.0303 109.6142 106.8037 111.1937 109.2634 107.621 111.9937 109.7709 106.8098 112.9275 109.0447 109.8102 107.6235 109.5196 107.7621 112.9127 108.9244 108.7309 110.3251 107.8633 107.9507 105.7538 111.2907 108.599 110.6249 110.5188 109.9664 113.7726 110.2599 108.6598 108.6681 107.1205 108.1774 110.4061 111.2193 109.4487 108.9751 108.2284 108.4916 108.7774 110.1359 113.7864 108.1275 107.2586 108.5766 109.5489 111.2264 110.2928 108.6022 108.1991 108.9018 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 30 30 30 31 31 2 2 2 5 5 5 2 2 2 4 4 4 3 3 3 9 9 9 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 1 1 1 2 2 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 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 7 7 7 7 7 7 7 7 8 8 8 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 6 7 17 4 5 6 9 10 6 9 10 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 8 15 16 8 15 16 8 15 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 7 17 1 7 17 1 7 17 1 6 17 1 6 17 1 6 175.9658 55.7845 -65.4013 118.1154 -119.778 66.645 -169.0034 -53.5333 -46.9595 77.3922 -167.1378 -66.6333 169.2414 53.6195 47.0544 -77.0709 167.3072 50.6932 -68.8962 173.2394 -72.0276 168.3829 50.5186 169.5951 50.0057 -67.8587 -80.6686 41.7036 160.1042 43.4111 165.7833 -75.8161 163.4425 -74.1853 44.2153 -56.6982 64.4063 -175.7311 -178.1083 -57.0037 62.8589 60.3189 -178.5765 -58.714 -51.0053 -173.9319 68.6626 71.5578 -51.3688 -168.7744 -169.978 67.0954 -50.3101 -160.1777 -41.8395 80.3298 76.1684 -165.4933 -43.3241 -44.0377 74.3005 -163.5302 175.6449 -64.2849 56.6551 -63.2072 56.863 177.803 58.4151 178.4853 -60.5747 -176.3264 -55.7104 66.3241 -55.9212 64.6948 -173.2707 60.9652 -178.4188 -56.3843 173.2449 55.9857 -66.3723 -64.6113 178.1294 55.7714 53.0786 -64.1807 -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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:31OONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.605571 0.000000 4.245616 1.461604 0.000000 3.800693 2.366110 1.491552 0.000000 3.800580 2.366199 1.491609 2.547800 0.000000 2.413056 3.011579 2.524697 1.546782 2.968709 0.000000 2.412971 3.011182 2.524536 2.968617 1.546763 2.520000 0.000000 1.425717 3.600647 2.947168 2.564838 2.564663 1.528835 1.528738 0.000000 4.478590 3.737973 2.503612 1.546249 3.238470 2.536021 3.800176 3.197950 0.000000 4.914334 2.691851 2.489613 1.554009 3.867415 2.517233 4.328987 3.898784 2.456690 0.000000 4.477879 3.738076 2.503705 3.238354 1.546102 3.799659 2.535887 3.197229 3.177900 4.656097 0.000000 4.914422 2.692081 2.489563 3.867349 1.553942 4.329307 2.517273 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0.26522 0.51385 0.26823 0.51260 0.23460 0.51428 0.27477 0.51404 0.26792 0.51217 0.25462 0.52147 0.26440 0.51457 0.27789 0.51257 0.23480 0.51379 0.26635 0.50020 0.16752 0.49537 0.14134 1.2448 1.1643 1.6648 2.3826 -71.2108 -74.9210 -77.0921 -5.3580 -0.1593 -5.6664 3.1971 -0.5130 -2.6841 -5.3580 -0.1593 -5.6664 -2.4186 14.1861 -9.0440 19.8702 -7.7049 -1.3488 -0.7467 3.0935 -0.9769 0.7828 -1131.3538 -909.7235 -544.6869 2.8490 0.2190 -71.0532 -59.2332 0.2471 -7.1893 -342.7475 -283.5784 -240.8070 0.9263 -2.8060 1.7248 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 0 154.10179999999997 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:31OONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.545268 0.000000 4.319753 1.532293 0.000000 3.824941 2.420537 1.537575 0.000000 3.888643 2.416211 1.535142 2.608807 0.000000 2.403160 2.960836 2.559602 1.557726 3.007706 0.000000 2.494458 2.950588 2.554300 3.000820 1.560622 2.527825 0.000000 1.480373 3.546614 2.980017 2.576543 2.585015 1.533330 1.540877 0.000000 4.519785 3.809269 2.519902 1.554705 3.255819 2.580783 3.820219 3.211420 0.000000 4.926900 2.724669 2.488585 1.549134 3.903016 2.538982 4.342457 3.915795 2.491878 0.000000 4.577260 3.807484 2.519601 3.253964 1.554662 3.818766 2.582593 3.212576 3.134502 4.651623 0.000000 5.020937 2.723795 2.489184 3.905880 1.549070 4.353449 2.543749 3.926952 4.652742 4.923708 2.491890 0.000000 2.571193 2.657701 2.868806 2.184817 3.391501 1.105792 2.775522 2.144894 3.518428 2.684766 4.520472 4.464577 0.000000 2.643286 3.965693 3.510139 2.194846 4.014713 1.105951 3.486078 2.169667 2.753455 2.842989 4.595427 5.423763 1.786635 0.000000 2.797466 3.951855 3.502627 4.012764 2.188864 3.494602 1.109954 2.189620 4.602845 5.417869 2.748589 2.830565 3.786623 4.333747 0.000000 2.666843 2.637471 2.856653 3.379627 2.183705 2.776715 1.106386 2.155060 4.516940 4.444906 3.518460 2.687955 2.564835 3.781170 1.792498 0.000000 2.116035 4.311065 3.389131 2.888437 2.888897 2.186872 2.186436 1.111838 2.943950 4.335419 2.936122 4.335080 3.077750 2.494984 2.503944 3.081356 0.000000 4.153915 4.360117 2.985603 2.237812 3.193222 2.767051 3.563145 2.870675 1.100556 3.472882 2.724844 4.673231 3.834264 2.898003 4.129603 4.450206 2.255795 0.000000 5.478935 4.001191 2.626196 2.196490 3.436486 3.523359 4.380922 4.084848 1.103982 2.849943 3.101810 4.614961 4.355415 3.818140 5.116977 5.079388 3.805668 1.791033 0.000000 4.916037 4.544872 3.447486 2.176389 4.301696 2.941491 4.690372 3.812662 1.104758 2.573049 4.213283 5.709341 3.838766 2.702565 5.494819 5.315707 3.527575 1.774137 1.788916 0.000000 5.891739 3.054276 2.701318 2.194909 4.211388 3.508238 4.980505 4.747709 2.728754 1.105933 4.795180 5.062108 3.713666 3.850489 6.018877 5.138804 5.056322 3.804824 2.642256 2.850759 0.000000 4.968074 2.364797 2.775969 2.201245 4.140694 2.769285 4.421248 4.148668 3.473669 1.100645 5.182107 4.945613 2.452089 3.198136 5.530724 4.245201 4.804243 4.363532 3.849779 3.617813 1.796134 0.000000 5.106022 3.756334 3.455654 2.181922 4.756981 2.792358 5.008904 4.263322 2.700094 1.105004 5.362733 5.912777 3.021552 2.646912 6.054214 5.161562 4.573713 3.639736 3.221176 2.312488 1.791273 1.789955 0.000000 5.008788 4.543662 3.447936 4.300767 2.178065 4.691228 2.947662 3.817903 4.213785 5.708712 1.105002 2.573847 5.321640 5.487118 2.698336 3.845046 3.519922 3.689001 4.163196 5.274560 5.855517 6.163213 6.440725 0.000000 5.517981 4.000878 2.625910 3.434504 2.194761 4.378295 3.523879 4.083808 3.097361 4.614859 1.103845 2.849260 5.083784 5.111004 3.812018 4.352868 3.797626 2.914177 2.676284 4.159197 4.501231 5.239760 5.357641 1.788438 0.000000 4.188862 4.356183 2.983111 3.187213 2.237904 3.555039 2.767611 2.866780 2.723971 4.668775 1.100507 3.473110 4.445042 4.114512 2.899904 3.833623 2.245135 1.981573 2.919831 3.687316 4.929181 5.325714 5.177122 1.775872 1.789857 0.000000 5.231729 3.755664 3.456339 4.759527 2.183361 5.020128 2.801702 4.277371 5.364336 5.912866 2.699217 1.105277 5.180620 6.057811 2.636335 3.033131 4.572985 5.182136 5.358428 6.441929 6.096836 5.963255 6.852584 2.311963 3.219064 3.640326 0.000000 5.061440 2.363755 2.776625 4.145075 2.201244 4.436506 2.773077 4.162073 5.184461 4.945732 3.473654 1.100601 4.270316 5.541929 3.185706 2.454405 4.806958 5.332092 5.239657 6.165048 5.159259 4.721710 5.963587 3.618665 3.849059 4.363656 1.791384 0.000000 5.970167 3.054230 2.700981 4.212889 2.193344 4.988625 3.511560 4.755680 4.792398 5.061612 2.729250 1.105854 5.157167 6.023889 3.838827 3.713866 5.054131 4.929074 4.497202 5.852501 4.955500 5.160208 6.096001 2.852359 2.641945 3.804837 1.791098 1.795213 0.000000 0.991684 5.133926 4.861923 4.571547 4.129857 3.274139 2.639945 2.026195 5.156349 5.789052 4.679051 5.124809 3.470691 3.568543 2.526920 2.880649 2.406102 4.635270 6.054532 5.641579 6.700893 5.845269 6.027988 4.896078 5.712160 4.298620 5.122920 5.221015 6.131255 0.000000 5.530237 0.991622 1.979479 2.990042 2.998345 3.822034 3.822953 4.477931 4.222124 2.965098 4.232622 2.987456 3.551570 4.764493 4.763310 3.543229 5.158830 4.892292 4.175977 4.938327 2.950525 2.596610 4.053763 4.953916 4.186739 4.895806 4.076842 2.619313 2.974361 6.110838 0.000000 0.9555868 0.9439223 0.6989577 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= 155 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5950 LenP2D= 20604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.60D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -558.407110774021 -558.502292423320 -0.095181649299 -558.739135066490 -0.236842643171 -558.745363554574 -0.006228488083 -558.752899638384 -0.007536083810 -558.753178783307 -0.000279144923 -558.753185635056 -0.000006851750 -558.753187548501 -0.000001913445 -558.753089323848 0.000098224654 -558.753090070949 -0.000000747102 -558.753090060964 0.000000009986 -558.753090088814 -0.000000027851 -558.753090089880 -0.000000001066 -558.753090090012 -0.000000000131 -558.753090090021 -0.000000000009 -558.753090090022 -0.000000000001 -558.753090090 16 5.565483823453e+02 -2.981044623739e+03 1.027223657956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001749. IVT= 96348 IEndB= 96348 NGot= 2818572288 MDV= 2739580300 LenX= 2739580300 LenY= 2739554895 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.89730299e-01 4.58059313e-01 6.54988879e-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 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 1 1 -0.018036549 -0.021206814 -0.019609385 0.000204028 -0.007730436 -0.022513053 0.000449438 0.007843616 0.022059424 -0.023300023 -0.005510164 0.005082333 0.025655373 -0.003773702 0.004411266 0.000749715 -0.008749370 -0.005963074 -0.001662297 0.001710025 -0.003140841 0.000735074 0.018573880 0.005384301 0.002374472 0.001593654 0.005240697 0.003493190 0.000423258 -0.005941457 -0.002365552 0.001365995 0.005300561 -0.003557309 0.001062540 -0.005797281 0.003329657 0.001400373 -0.005922122 -0.004247087 -0.001212198 0.004617785 0.006845803 -0.001181452 0.005824133 -0.003785407 0.001523872 -0.005952985 0.000123878 0.005523298 0.013671372 0.006254851 -0.004148660 0.004347847 0.002592951 0.005198670 0.000551222 -0.005413170 -0.001526143 -0.003542980 0.000928236 0.006093806 0.002741099 0.003281338 -0.000377471 -0.004149296 -0.002508221 -0.003975241 0.004685169 0.005633239 -0.001363620 -0.003456718 -0.002591311 0.005028413 0.000462434 -0.006415217 -0.004058986 0.004344156 0.002694328 -0.003956019 0.004767505 -0.003361850 -0.000309127 -0.004162265 -0.000849937 0.006088298 0.002638268 0.012780117 -0.010966612 0.002291645 -0.000031756 0.016616316 -0.008269760 0.025655373 0.007933237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.763842437451 -558.763853404098 -0.000010966646 -558.763853147716 0.000000256382 -558.763853556522 -0.000000408806 -558.763853569114 -0.000000012593 -558.763853573353 -0.000000004239 -558.763853573530 -0.000000000176 -558.763853573527 0.000000000003 -558.763853573553 -0.000000000025 -558.763853574 9 5.559185358479e+02 -2.965862723569e+03 1.020111655977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001749. IVT= 96348 IEndB= 96348 NGot= 2818572288 MDV= 2739580300 LenX= 2739580300 LenY= 2739554895 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= 12561 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 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 -18.771798 -18.749420 -14.032253 -9.942460 -9.940121 -9.937201 -9.887393 -9.884894 -9.882245 -9.880482 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-0.15523 -0.06089 0.01222 0.05299 -0.00614 0.05961 0.19937 0.18544 -0.09046 -0.24722 0.38349 0.00573 0.76521 -0.60395 -0.32111 -0.03081 0.51189 0.32567 1.00747 0.63344 -0.71999 0.76286 -0.04912 0.01335 -0.47376 0.19053 0.23474 0.19319 0.10396 0.16294 0.08167 0.20989 -0.08962 0.02867 0.04458 0.20176 0.15029 0.08540 0.19448 0.06562 0.15805 0.27057 0.12660 -0.09109 0.00832 -0.04684 0.14499 0.06976 0.04832 -0.01455 -0.00207 0.01667 -0.01793 0.01134 0.02602 0.00141 0.00038 0.00050 -0.00557 -0.04696 -0.00696 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 N 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 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 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 N 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 1.13238 0.85941 0.94701 0.92432 1.13462 1.01922 1.27461 0.36680 0.29465 0.48665 1.13253 0.85926 0.95983 0.95152 1.38058 1.07784 0.91131 0.55150 0.32165 0.30199 1.16002 0.83007 0.88045 0.88850 0.91429 1.17301 0.71364 0.07623 0.40112 0.10354 1.17449 0.81394 0.73778 0.48073 0.79041 0.85204 0.87161 -0.01434 0.02337 -0.03339 1.17449 0.81393 0.73818 0.47877 0.79331 0.84878 0.87190 -0.01022 0.01970 -0.03371 1.17426 0.81414 0.72378 0.63748 0.88492 0.86295 0.92721 0.13376 0.07856 0.20337 1.17429 0.81414 0.72288 0.64436 0.88164 0.86111 0.92550 0.12145 0.11861 0.19575 1.17445 0.81404 0.73902 0.55609 0.90372 0.73465 0.89736 0.07622 0.04157 0.16469 1.17425 0.81423 0.72466 0.70981 0.92128 0.92753 0.86102 0.21181 0.23993 0.13813 1.17426 0.81422 0.72511 0.71180 0.87748 0.90401 0.92593 0.18567 0.20828 0.23703 1.17424 0.81423 0.72454 0.71032 0.92063 0.92861 0.86084 0.20929 0.24485 0.13718 1.17426 0.81422 0.72503 0.71147 0.87623 0.90409 0.92674 0.18336 0.20770 0.23785 0.50897 0.25381 0.51199 0.27718 0.51290 0.30776 0.50853 0.25329 0.52026 0.28646 0.51684 0.27467 0.50884 0.26353 0.51052 0.27151 0.50969 0.27380 0.50959 0.24142 0.51097 0.28465 0.51068 0.27396 0.50866 0.26006 0.51664 0.27440 0.51111 0.28848 0.50940 0.24099 0.50951 0.27135 0.49098 0.18099 0.48707 0.15409 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 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 H H -0.439676 -0.448009 -0.140882 0.303360 0.304848 -0.440444 -0.459726 -0.101811 -0.722634 -0.763785 -0.724727 -0.760954 0.237219 0.210823 0.179341 0.238185 0.193281 0.208489 0.227631 0.217965 0.216514 0.248986 0.204378 0.215360 0.231280 0.208960 0.200415 0.249608 0.219134 0.328030 0.358841 0.00000 5.23799167e-01 4.53227972e-01 6.06171846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3314 1.1520 1.5407 2.3395 -71.8321 -75.5904 -76.3012 -5.6628 -0.3219 -5.5327 2.7424 -1.0158 -1.7266 -5.6628 -0.3219 -5.5327 -1.9676 10.8003 -12.1418 21.2730 -6.9386 -0.7194 -0.5346 6.2878 -3.8185 1.7263 -1134.0699 -920.6158 -564.8374 -1.9112 -0.6176 -82.4318 -54.9884 -0.4918 -20.5165 -348.0473 -289.6711 -241.2775 -0.1084 -5.9053 -0.8465 0 -558.7638536 3.428E-9 6.06E-5 2.0389247,-0.7552214,-1.2837033,-4.2101843,-0.2393271,-4.1134515 C01 [X(C9H19N1O2)] 0.5237992 0.453228 0.6061718 @ -0.000134151 0.000101879 0.000071648 0.000128434 -0.000117976 0.000188067 0.000000235 -0.000081954 -0.000091610 0.000020152 0.000173160 -0.000005943 -0.000039206 0.000127883 -0.000067127 -0.000034967 -0.000047035 -0.000074645 0.000056987 0.000029278 -0.000016578 -0.000024732 -0.000183803 -0.000129389 -0.000018146 -0.000042954 0.000091747 -0.000027854 -0.000011596 -0.000055797 -0.000001870 -0.000018904 0.000131395 -0.000041905 -0.000000775 -0.000090755 0.000043879 -0.000010870 -0.000011340 -0.000017904 0.000003041 0.000022049 0.000025452 -0.000020920 0.000027248 -0.000034240 -0.000008805 -0.000045966 -0.000002674 0.000023860 0.000063604 0.000018964 0.000016956 0.000010195 0.000043043 0.000013664 -0.000007841 -0.000016001 -0.000041825 -0.000029182 -0.000001892 0.000025022 0.000014156 0.000022805 0.000009907 0.000026294 0.000011238 -0.000010425 0.000049512 0.000008636 -0.000037908 -0.000032436 -0.000037921 0.000007591 -0.000003845 -0.000020821 0.000020073 0.000005973 -0.000021580 -0.000013771 0.000033641 -0.000042064 0.000031632 0.000000244 -0.000002078 0.000019916 0.000005400 0.000123872 -0.000061029 -0.000053918 0.000016306 0.000106688 -0.000024803 154.10179999999997 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:31OONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000005395 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:31OONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s4;s5;s5;s6;s6;s7;s7;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-7454.inp" -scrdir="/scratch/" chk=000005395-Freq.chk nprocshared=12 mem=21GB #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 000005395 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000193 0.000061 0.013580 0.002479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.0687314312 158 364 158 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 31 31 31 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 0 154.10179999999997 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:31OONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.545268 0.000000 4.319753 1.532293 0.000000 3.824941 2.420537 1.537575 0.000000 3.888643 2.416210 1.535141 2.608807 0.000000 2.403161 2.960835 2.559601 1.557725 3.007706 0.000000 2.494458 2.950587 2.554299 3.000819 1.560621 2.527825 0.000000 1.480373 3.546614 2.980017 2.576543 2.585014 1.533331 1.540877 0.000000 4.519784 3.809268 2.519901 1.554704 3.255819 2.580783 3.820218 3.211419 0.000000 4.926901 2.724669 2.488585 1.549135 3.903015 2.538982 4.342455 3.915795 2.491878 0.000000 4.577260 3.807483 2.519601 3.253963 1.554662 3.818766 2.582593 3.212576 3.134502 4.651623 0.000000 5.020937 2.723795 2.489184 3.905880 1.549070 4.353450 2.543748 3.926952 4.652742 4.923708 2.491890 0.000000 2.571194 2.657700 2.868805 2.184817 3.391500 1.105793 2.775521 2.144895 3.518427 2.684765 4.520472 4.464577 0.000000 2.643287 3.965693 3.510138 2.194845 4.014713 1.105951 3.486078 2.169668 2.753454 2.842988 4.595427 5.423763 1.786636 0.000000 2.797465 3.951855 3.502627 4.012763 2.188865 3.494603 1.109955 2.189620 4.602845 5.417869 2.748589 2.830566 3.786623 4.333748 0.000000 2.666843 2.637471 2.856653 3.379626 2.183705 2.776715 1.106386 2.155060 4.516939 4.444906 3.518460 2.687955 2.564834 3.781170 1.792497 0.000000 2.116035 4.311065 3.389131 2.888436 2.888898 2.186872 2.186436 1.111838 2.943950 4.335419 2.936123 4.335081 3.077750 2.494985 2.503944 3.081356 0.000000 4.153916 4.360117 2.985603 2.237811 3.193222 2.767051 3.563145 2.870675 1.100555 3.472881 2.724844 4.673232 3.834264 2.898003 4.129604 4.450206 2.255796 0.000000 5.478935 4.001191 2.626196 2.196490 3.436486 3.523358 4.380921 4.084848 1.103982 2.849943 3.101809 4.614961 4.355415 3.818139 5.116977 5.079388 3.805667 1.791033 0.000000 4.916038 4.544872 3.447486 2.176389 4.301696 2.941491 4.690372 3.812663 1.104759 2.573049 4.213283 5.709341 3.838767 2.702565 5.494820 5.315707 3.527575 1.774137 1.788915 0.000000 5.891739 3.054276 2.701318 2.194909 4.211388 3.508237 4.980504 4.747709 2.728754 1.105933 4.795180 5.062108 3.713665 3.850488 6.018877 5.138804 5.056322 3.804824 2.642256 2.850759 0.000000 4.968075 2.364798 2.775969 2.201246 4.140694 2.769285 4.421248 4.148668 3.473669 1.100645 5.182107 4.945613 2.452088 3.198135 5.530724 4.245201 4.804243 4.363531 3.849779 3.617813 1.796133 0.000000 5.106023 3.756334 3.455654 2.181923 4.756981 2.792358 5.008904 4.263323 2.700094 1.105004 5.362733 5.912778 3.021553 2.646912 6.054215 5.161563 4.573714 3.639736 3.221176 2.312488 1.791272 1.789954 0.000000 5.008788 4.543661 3.447936 4.300767 2.178065 4.691228 2.947662 3.817902 4.213785 5.708711 1.105002 2.573847 5.321640 5.487117 2.698336 3.845045 3.519922 3.689001 4.163196 5.274559 5.855517 6.163212 6.440725 0.000000 5.517981 4.000878 2.625911 3.434504 2.194761 4.378295 3.523878 4.083808 3.097361 4.614859 1.103844 2.849260 5.083784 5.111004 3.812018 4.352867 3.797626 2.914177 2.676284 4.159197 4.501231 5.239760 5.357641 1.788437 0.000000 4.188862 4.356182 2.983111 3.187213 2.237904 3.555039 2.767611 2.866779 2.723970 4.668774 1.100508 3.473111 4.445042 4.114511 2.899905 3.833622 2.245135 1.981573 2.919830 3.687315 4.929181 5.325714 5.177122 1.775872 1.789857 0.000000 5.231729 3.755663 3.456338 4.759526 2.183361 5.020128 2.801702 4.277371 5.364335 5.912865 2.699216 1.105276 5.180619 6.057811 2.636335 3.033131 4.572984 5.182136 5.358428 6.441928 6.096836 5.963255 6.852584 2.311963 3.219063 3.640325 0.000000 5.061440 2.363754 2.776625 4.145075 2.201244 4.436506 2.773076 4.162072 5.184461 4.945732 3.473654 1.100601 4.270315 5.541929 3.185706 2.454405 4.806958 5.332092 5.239657 6.165047 5.159259 4.721709 5.963587 3.618665 3.849059 4.363656 1.791384 0.000000 5.970167 3.054230 2.700982 4.212890 2.193344 4.988626 3.511560 4.755680 4.792398 5.061613 2.729250 1.105854 5.157167 6.023889 3.838828 3.713867 5.054132 4.929074 4.497202 5.852501 4.955500 5.160209 6.096001 2.852359 2.641945 3.804838 1.791098 1.795213 0.000000 0.991683 5.133925 4.861922 4.571546 4.129857 3.274139 2.639945 2.026195 5.156348 5.789051 4.679051 5.124809 3.470690 3.568544 2.526920 2.880648 2.406102 4.635271 6.054531 5.641580 6.700892 5.845268 6.027988 4.896077 5.712160 4.298620 5.122919 5.221015 6.131255 0.000000 5.530237 0.991623 1.979479 2.990043 2.998344 3.822034 3.822952 4.477932 4.222124 2.965098 4.232622 2.987456 3.551570 4.764494 4.763310 3.543229 5.158830 4.892293 4.175978 4.938327 2.950526 2.596610 4.053764 4.953916 4.186739 4.895806 4.076841 2.619313 2.974361 6.110838 0.000000 C9H19NO2 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 0 154.10179999999997 AuxInfo=1/0/N:9,10,11,12,6,7,8,4,5,3,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:31OONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9555869 0.9439224 0.6989578 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= 6105 NPrTT= 30199 LenC2= 5950 LenP2D= 20604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.60D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -558.427995391818 -558.508247251321 -0.080251859503 -558.733643762383 -0.225396511062 -558.744089792801 -0.010446030418 -558.763203403837 -0.019113611036 -558.763957774333 -0.000754370496 -558.763977076739 -0.000019302405 -558.763982220340 -0.000005143601 -558.763855973225 0.000126247116 -558.763856445231 -0.000000472007 -558.763856420513 0.000000024719 -558.763856505496 -0.000000084983 -558.763856506731 -0.000000001235 -558.763856507191 -0.000000000460 -558.763856507214 -0.000000000023 -558.763856507217 -0.000000000003 -558.763856507 16 5.559185183073e+02 -2.965862812531e+03 1.020111706286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81002017. IVT= 96616 IEndB= 96616 NGot= 2818572288 MDV= 2739580032 LenX= 2739580032 LenY= 2739554627 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914397. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.50D-15 1.04D-09 XBig12= 1.05D+02 2.76D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.50D-15 1.04D-09 XBig12= 1.59D+01 5.84D-01. 93 vectors produced by pass 2 Test12= 5.50D-15 1.04D-09 XBig12= 3.44D-02 2.15D-02. 93 vectors produced by pass 3 Test12= 5.50D-15 1.04D-09 XBig12= 8.38D-06 2.53D-04. 40 vectors produced by pass 4 Test12= 5.50D-15 1.04D-09 XBig12= 4.14D-10 2.59D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.04D-09 XBig12= 2.13D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.611 -1.936 110.943 -0.412 1.743 103.061 177.759 -2.305 177.433 -1.802 3.428 180.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1248.900S 2017-04-14T04:21:05.000+02:00 -18.77180 -18.74942 -14.03225 -9.94246 -9.94012 -9.93720 -9.88739 -9.88489 -9.88225 -9.88048 -9.87723 -9.87458 -0.94152 -0.91536 -0.79073 -0.72892 -0.68854 -0.65306 -0.61875 -0.61031 -0.60764 -0.53353 -0.51264 -0.47191 -0.44778 -0.43053 -0.41694 -0.40618 -0.39589 -0.38252 -0.36811 -0.36317 -0.35268 -0.34363 -0.33462 -0.32900 -0.32419 -0.31751 -0.30964 -0.30210 -0.29874 -0.28859 -0.28165 -0.27504 -0.25747 -0.22228 -0.20935 -0.18012 0.00680 0.04762 0.06350 0.07980 0.09126 0.09927 0.10415 0.11581 0.11715 0.12337 0.12881 0.13424 0.14493 0.14794 0.16016 0.16752 0.17108 0.17541 0.18106 0.18233 0.19231 0.19834 0.21380 0.21839 0.22565 0.22766 0.23311 0.24371 0.25206 0.25675 0.27656 0.28627 0.28791 0.30909 0.31346 0.32178 0.32660 0.34386 0.35429 0.36914 0.39016 0.39479 0.39571 0.40419 0.41545 0.42259 0.44216 0.45788 0.47035 0.47379 0.49574 0.52005 0.54100 0.55357 0.57539 0.58927 0.62998 0.64967 0.68462 0.70549 0.72787 0.77451 0.79043 0.81890 0.84364 0.88562 0.89518 0.89882 0.91115 0.95367 0.96384 0.97683 0.99145 1.01242 1.02006 1.03685 1.05952 1.06854 1.08785 1.09602 1.11028 1.13116 1.15004 1.16977 1.18359 1.18625 1.21604 1.22156 1.26234 1.28069 1.31912 1.32212 1.40442 1.42244 1.49464 1.54263 1.67423 1.77998 22.46425 22.56081 22.58442 22.63317 22.65644 22.66058 22.68159 22.69279 22.71103 31.53606 41.47379 41.54590 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 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 H H -0.439678 -0.448010 -0.140871 0.303350 0.304811 -0.440438 -0.459742 -0.101800 -0.722619 -0.763804 -0.724708 -0.760944 0.237218 0.210825 0.179345 0.238192 0.193283 0.208490 0.227629 0.217965 0.216517 0.248990 0.204382 0.215358 0.231277 0.208960 0.200413 0.249607 0.219133 0.328030 0.358841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.111647 -0.089169 -0.140871 0.303350 0.304811 0.007605 -0.042205 0.091483 -0.068535 -0.093916 -0.069112 -0.091793 0.00000 -5.21823656e-01 -4.54710209e-01 6.06778289e-01 1.18610822e+02 -1.93599262e+00 1.10942976e+02 -4.11816922e-01 1.74335965e+00 1.03061095e+02 -10.7800 -3.5097 0.0008 0.0009 0.0010 19.2886 108.3062 111.7381 121.6499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 108.2221 111.6983 121.6450 161.0084 196.3793 218.0125 231.1013 250.3726 269.9300 286.6688 289.9187 300.3524 305.7050 325.0256 346.1725 388.8158 408.2181 420.8661 438.2377 469.8397 483.2921 498.6222 521.2486 562.2649 683.0097 788.4767 822.9984 850.1688 863.5839 882.8438 913.5397 930.2514 939.2746 940.2602 948.9632 978.7622 1001.0918 1001.5451 1032.1117 1074.0751 1083.0952 1150.0111 1179.1555 1194.3542 1206.3819 1216.9770 1230.8204 1240.0209 1248.0569 1289.6679 1292.7952 1311.9026 1347.9820 1364.2842 1370.1486 1384.0144 1392.8476 1394.8670 1444.9547 1455.4476 1456.0220 1458.9787 1469.8485 1471.5043 1478.1153 1491.2528 1492.8337 1508.9208 2943.5680 2972.5342 2985.9177 2986.7628 2994.0004 2997.6670 3004.7404 3049.6799 3068.1073 3075.0244 3076.6877 3083.3794 3088.7110 3104.6930 3114.2267 3114.5143 3118.1585 3545.3237 3562.0599 1.5561 1.9930 2.2067 3.1072 1.5298 1.0968 1.2666 2.2768 2.6967 1.7358 2.1169 1.5318 1.8218 1.1936 2.8858 2.6024 3.0296 2.7812 3.1654 2.4134 3.0127 2.4326 4.0493 2.7310 3.6839 3.2373 4.5308 3.5551 1.5964 2.6345 2.5689 1.6567 1.5679 1.6294 1.9117 2.0485 1.9429 1.4044 1.4897 1.2733 1.8974 1.9519 2.4531 2.0431 2.0497 1.6408 1.7302 2.3732 1.6775 1.4484 1.4655 1.4368 1.4294 1.2108 1.2180 1.2118 1.3185 1.4401 1.0728 1.0615 1.0618 1.0506 1.0884 1.0559 1.0546 1.0552 1.0507 1.0501 1.0831 1.0625 1.0369 1.0368 1.0365 1.0385 1.0584 1.0986 1.1028 1.0994 1.0991 1.0989 1.0972 1.1000 1.0981 1.0980 1.0968 1.0659 1.0679 0.0107 0.0147 0.0192 0.0475 0.0348 0.0307 0.0399 0.0841 0.1158 0.0840 0.1048 0.0814 0.1003 0.0743 0.2037 0.2318 0.2975 0.2902 0.3582 0.3139 0.4146 0.3563 0.6482 0.5087 1.0125 1.1858 1.8081 1.5140 0.7015 1.2098 1.2632 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