Gaussian 09 GINC-KIMIK2068 CBGUSER 000131575 EM64L-G09RevD.01 16-Jul-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 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,8,4,5,9,10,6,7,3,11,2,1/CRV:3.3,6.3,7.3,8.3,9.3,11.3/rA:28ONCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s8;s1s9s10;s10;s1;s3;s4;s4;s5;s5;s8;s9;s2;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23675.inp" -scrdir="/scratch/" chk=000131575.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131575 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 12 12 12 13 13 13 11 13 3 21 22 4 5 14 6 15 16 7 17 18 7 8 9 10 19 11 20 11 12 23 24 25 26 27 28 1.364 1.4255 1.4551 1.0194 1.0194 1.5428 1.5424 1.0993 1.4975 1.0959 1.0942 1.4977 1.0942 1.0959 1.4004 1.3846 1.3845 1.3965 1.0854 1.3966 1.0852 1.404 1.4943 1.0956 1.0951 1.0942 1.094 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 21 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 1 1 9 10 10 10 23 23 24 1 1 1 26 26 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 21 22 22 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 8 8 6 9 9 10 19 19 11 20 20 11 12 12 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 116.9707 109.8255 109.5502 105.9412 112.9266 112.3948 108.2736 106.2723 108.3143 108.5109 100.8902 112.3382 111.4008 109.6015 112.5362 109.8361 100.8857 111.4136 112.399 112.4972 109.568 109.8383 110.8907 128.0176 121.0527 110.8879 128.0111 121.062 118.2655 120.3453 121.3892 118.2625 120.7956 120.9417 120.6802 118.9673 120.3519 118.9425 120.3849 120.6715 111.4124 111.1385 110.2825 106.6689 108.0062 109.2063 111.1358 110.2896 108.2339 109.9392 108.5909 108.581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 21 21 21 22 22 22 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 15 15 16 16 3 3 17 17 18 18 4 4 8 8 4 4 7 7 5 5 6 6 6 6 19 19 7 7 20 20 8 8 12 12 8 8 8 11 11 11 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 10 26 27 28 4 5 14 4 5 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 19 10 19 11 20 11 20 11 12 11 12 1 10 1 10 1 9 1 9 23 24 25 23 24 25 90.403 -89.9898 57.4664 -64.7236 176.625 -59.1462 61.0751 -179.0778 -175.1124 -54.8911 64.956 154.1462 37.505 -86.2105 30.4776 -86.1635 150.121 -85.9455 157.4133 33.6978 -154.489 85.9099 -37.8636 -30.4891 -150.0903 86.1363 85.8019 -33.7993 -157.5727 -18.9874 163.2946 99.6566 -78.0614 -137.8124 44.4696 19.0335 -163.2469 137.8534 -44.427 -99.6636 78.056 -0.027 -177.9296 177.8745 -0.028 178.1374 -1.9073 0.6261 -179.4186 -178.1 1.7486 -0.5873 179.2613 -0.6077 179.6702 179.4375 -0.2846 -179.793 0.601 0.3586 -179.2474 -179.605 -0.0046 0.1134 179.7137 18.6547 137.4677 -101.2733 -161.0685 -42.2554 79.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5525 LenP2D= 18987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.76D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00267 0.00413 0.01118 0.01190 0.01296 0.01446 0.01620 0.01720 0.02086 0.02197 0.02208 0.02225 0.02237 0.02573 0.03166 0.03486 0.04707 0.04993 0.05470 0.05967 0.06111 0.07236 0.07580 0.07995 0.08032 0.08209 0.09417 0.10106 0.10671 0.13722 0.14686 0.15504 0.15883 0.15978 0.15996 0.16006 0.16030 0.16079 0.16244 0.16609 0.18559 0.21612 0.23147 0.23470 0.23839 0.24781 0.24995 0.26202 0.27016 0.27387 0.30819 0.32144 0.33059 0.33467 0.33831 0.34036 0.34158 0.34210 0.34285 0.34310 0.34329 0.34366 0.34385 0.34656 0.34816 0.35353 0.35539 0.38084 0.41006 0.42830 0.43769 0.44454 0.45094 0.46072 0.46697 0.47694 0.49114 RFO step: Lambda=-1.79251707D-08. 1 2 3 0.00176847 0.00000287 0.00000000 0.00000211 0.00000006 0.00000006 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 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 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 2.69589 2.78187 2.77574 1.93870 1.93596 2.95074 2.98014 2.09301 2.87338 2.10060 2.08517 2.87349 2.08949 2.09953 2.68704 2.65924 2.65807 2.68559 2.07379 2.67503 2.07034 2.68994 2.86817 2.08626 2.08493 2.09414 2.09416 2.09430 2.08110 1.99173 1.98632 2.00307 1.95473 1.95944 2.05450 1.87441 1.80987 1.88214 1.87604 1.80513 1.90851 1.95528 1.93268 1.99641 1.86563 1.79876 1.96737 1.90509 1.98752 1.93250 1.87205 1.92334 2.25876 2.10073 1.92060 2.26755 2.09482 2.10763 2.09983 2.07572 2.07769 2.13217 2.07324 2.05610 2.11609 2.11089 2.06034 2.09224 2.12928 1.93612 1.93186 1.95007 1.89823 1.86984 1.87521 1.94549 1.93516 1.84840 1.90340 1.91419 1.91662 1.69121 -1.50470 1.07251 -1.05158 -3.12979 -1.03526 1.06393 -3.10122 2.96368 -1.22031 0.89772 2.74656 0.68693 -1.37806 0.51078 -1.54886 2.66934 -1.47522 2.74832 0.68334 -2.68911 1.44375 -0.63453 -0.51350 -2.66382 1.54108 1.47689 -0.67344 -2.75172 -0.32557 2.84530 1.71714 -1.39517 -2.45686 0.71401 0.33093 -2.83343 2.46779 -0.69657 -1.70428 1.41455 -0.00591 -3.12733 3.10947 -0.01196 3.12486 -0.01327 0.01511 -3.12301 -3.11764 0.00973 -0.00075 3.12662 -0.00541 -3.13197 3.13277 0.00620 3.09667 0.01061 -0.03119 -3.11725 -3.09261 -0.00754 0.03400 3.11907 0.49803 2.60694 -1.58715 -2.62806 -0.51916 1.56995 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00009 -0.00011 -0.00013 -0.00009 -0.00011 0.00005 0.00016 0.00006 0.00017 0.00012 0.00024 0.00001 -0.00009 0.00002 -0.00008 -0.00001 0.00012 -0.00002 0.00011 -0.00003 0.00004 0.00010 0.00016 0.00010 0.00019 -0.00002 0.00007 -0.00006 -0.00002 -0.00013 -0.00008 -0.00002 -0.00008 -0.00011 -0.00018 0.00361 0.00355 0.00374 0.00371 0.00364 0.00384 -0.00002 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00006 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00048 0.00043 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00010 0.00008 0.00010 -0.00008 -0.00011 -0.00002 -0.00007 -0.00010 -0.00002 -0.00012 -0.00015 -0.00006 0.00012 0.00011 0.00016 0.00008 0.00008 0.00013 0.00013 0.00012 0.00017 0.00004 0.00007 0.00005 0.00008 0.00001 0.00003 -0.00005 -0.00006 -0.00003 -0.00004 -0.00009 -0.00009 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00006 0.00002 0.00008 -0.00004 0.00001 -0.00006 -0.00001 0.00004 -0.00001 -0.00002 -0.00007 -0.00044 -0.00046 -0.00048 -0.00038 -0.00040 -0.00042 -0.00014 -0.00009 -0.00009 -0.00004 -0.00004 0.00000 0.00006 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00006 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00021 0.00013 0.00018 0.00020 -0.00006 0.00005 0.00007 -0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00006 0.00009 -0.00014 -0.00001 -0.00010 0.00010 -0.00029 0.00034 -0.00006 -0.00003 -0.00007 0.00006 -0.00002 -0.00008 0.00015 0.00009 -0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00399 0.00389 -0.00043 -0.00042 -0.00041 0.00100 0.00095 0.00100 0.00040 0.00035 0.00040 0.00002 0.00002 0.00008 0.00001 0.00002 0.00008 0.00006 0.00006 0.00012 0.00007 0.00003 0.00008 0.00000 -0.00004 0.00001 -0.00003 -0.00007 -0.00002 -0.00003 -0.00001 -0.00006 -0.00005 -0.00009 -0.00007 -0.00001 0.00011 0.00002 0.00014 0.00003 0.00015 0.00002 -0.00008 0.00001 -0.00010 -0.00003 0.00008 -0.00001 0.00009 -0.00002 0.00007 0.00010 0.00019 0.00011 0.00025 0.00000 0.00015 -0.00010 -0.00001 -0.00019 -0.00009 0.00002 -0.00010 -0.00013 -0.00025 0.00318 0.00308 0.00326 0.00333 0.00324 0.00342 2.69575 2.78178 2.77565 1.93866 1.93592 2.95074 2.98020 2.09302 2.87336 2.10063 2.08517 2.87347 2.08950 2.09954 2.68707 2.65921 2.65805 2.68559 2.07381 2.67505 2.07034 2.69000 2.86819 2.08627 2.08494 2.09416 2.09416 2.09432 2.08110 1.99194 1.98644 2.00324 1.95493 1.95938 2.05455 1.87448 1.80984 1.88214 1.87601 1.80514 1.90847 1.95530 1.93269 1.99645 1.86559 1.79877 1.96738 1.90505 1.98755 1.93252 1.87203 1.92333 2.25878 2.10071 1.92060 2.26756 2.09481 2.10767 2.09985 2.07566 2.07775 2.13226 2.07310 2.05610 2.11599 2.11099 2.06005 2.09258 2.12922 1.93609 1.93179 1.95013 1.89821 1.86975 1.87536 1.94559 1.93513 1.84838 1.90336 1.91417 1.91664 1.69520 -1.50081 1.07208 -1.05200 -3.13020 -1.03425 1.06489 -3.10022 2.96409 -1.21996 0.89812 2.74658 0.68694 -1.37798 0.51079 -1.54884 2.66942 -1.47516 2.74839 0.68346 -2.68904 1.44378 -0.63445 -0.51350 -2.66387 1.54109 1.47686 -0.67351 -2.75174 -0.32560 2.84529 1.71708 -1.39522 -2.45695 0.71394 0.33092 -2.83333 2.46782 -0.69643 -1.70425 1.41469 -0.00589 -3.12742 3.10948 -0.01205 3.12483 -0.01319 0.01510 -3.12291 -3.11766 0.00980 -0.00065 3.12681 -0.00530 -3.13171 3.13277 0.00635 3.09656 0.01060 -0.03138 -3.11734 -3.09258 -0.00763 0.03388 3.11883 0.50121 2.61002 -1.58388 -2.62473 -0.51592 1.57337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.007229 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.254425e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 12 12 12 13 13 13 11 13 3 21 22 4 5 14 6 15 16 7 17 18 7 8 9 10 19 11 20 11 12 23 24 25 26 27 28 1.4266 1.4721 1.4689 1.0259 1.0245 1.5615 1.577 1.1076 1.5205 1.1116 1.1034 1.5206 1.1057 1.111 1.4219 1.4072 1.4066 1.4212 1.0974 1.4156 1.0956 1.4235 1.5178 1.104 1.1033 1.1082 1.1082 1.1083 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 3 3 21 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 1 1 9 10 10 10 23 23 24 1 1 1 26 26 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 21 22 22 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 8 8 6 9 9 10 19 19 11 20 20 11 12 12 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 114.1179 113.8075 114.7674 111.9977 112.2678 117.714 107.396 103.6977 107.8386 107.4892 103.4261 109.3493 112.0292 110.7346 114.3861 106.8926 103.0614 112.7218 109.1538 113.8766 110.7238 107.2605 110.1991 129.4174 120.3629 110.0422 129.9211 120.0244 120.7582 120.3116 118.9299 119.0428 122.1644 118.7879 117.8061 121.243 120.9452 118.0486 119.8763 121.9988 110.9315 110.6874 111.7307 108.7608 107.1338 107.4416 111.4685 110.8767 105.9057 109.0566 109.675 109.8143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 21 21 21 22 22 22 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 15 15 16 16 3 3 17 17 18 18 4 4 8 8 4 4 7 7 5 5 6 6 6 6 19 19 7 7 20 20 8 8 12 12 8 8 8 11 11 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 9 10 26 27 28 4 5 14 4 5 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 19 10 19 11 20 11 20 11 12 11 12 1 10 1 10 1 9 1 9 23 24 25 23 24 96.899 -86.2129 61.4503 -60.251 -179.3236 -59.3159 60.9589 -177.6869 169.8066 -69.9186 51.4356 157.3666 39.3579 -78.9569 29.2656 -88.7431 152.9422 -84.5241 157.4672 39.1524 -154.0746 82.7209 -36.3559 -29.4213 -152.6258 88.2974 84.6193 -38.5852 -157.662 -18.6538 163.0239 98.385 -79.9373 -140.768 40.9098 18.9607 -162.3437 141.3941 -39.9103 -97.6479 81.0476 -0.3384 -179.1829 178.1595 -0.685 179.0411 -0.7601 0.866 -178.9352 -178.6277 0.5576 -0.0432 179.1421 -0.3097 -179.4486 179.4942 0.3554 177.426 0.6079 -1.787 -178.6052 -177.1932 -0.4318 1.9483 178.7097 28.5353 149.3664 -90.9368 -150.5766 -29.7455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:12,13,8,4,5,9,10,6,7,3,11,2,1/CRV:3.3,6.3,7.3,8.3,9.3,11.3/rA:28ONCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s8;s1s9s10;s10;s1;s3;s4;s4;s5;s5;s8;s9;s2;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.264324 0.000000 5.941349 1.455094 0.000000 5.614484 2.499346 1.542841 0.000000 4.965175 2.491293 1.542430 2.468411 0.000000 4.132625 3.637271 2.344302 1.497470 2.387489 0.000000 3.630390 3.634220 2.344114 2.387301 1.497742 1.400427 0.000000 3.678270 4.961835 3.691857 2.591050 3.701048 1.384595 2.424603 0.000000 2.377989 4.957209 3.691456 3.700844 2.591169 2.424660 1.384533 2.829009 0.000000 2.401917 5.996763 4.656513 3.822999 4.252367 2.387157 2.768478 1.396468 2.433598 0.000000 1.364013 5.994968 4.656451 4.252245 3.823273 2.768613 2.387189 2.433578 1.396612 1.404035 0.000000 2.851291 7.390683 6.066073 5.080084 5.744836 3.753733 4.262799 2.490866 3.801267 1.494323 2.514891 0.000000 1.425457 7.990368 6.603467 6.397721 5.696625 4.945999 4.432788 4.479905 3.216542 3.237666 2.378258 3.448419 0.000000 6.143760 2.080591 1.099294 2.157474 2.159672 2.783618 2.784407 3.994422 3.995225 4.904927 4.905332 6.263762 6.579600 0.000000 6.068750 2.655147 2.206018 1.095873 2.956079 2.131764 2.970106 3.029301 4.221092 4.255600 4.732815 5.431902 7.022435 3.063007 0.000000 6.210408 2.991323 2.193055 1.094159 3.388660 2.166921 3.245088 2.882452 4.482715 4.214427 4.859177 5.295866 6.854371 2.364451 1.792172 0.000000 5.192854 2.980565 2.192914 3.388782 1.094243 3.245187 2.166750 4.482851 2.881761 4.859006 4.214094 6.339354 5.714908 2.368108 3.992189 4.167116 0.000000 5.321659 2.646956 2.206392 2.956510 1.095855 2.969936 2.131563 4.220579 3.028882 4.732080 4.255101 6.196635 6.229937 3.065499 3.054093 3.992491 1.792250 0.000000 4.567591 5.362483 4.218498 2.865766 4.533695 2.147912 3.408033 1.085352 3.914272 2.169555 3.424405 2.712366 5.305692 4.487457 3.164489 2.823727 5.367065 5.027861 0.000000 2.627858 5.362345 4.224901 4.538191 2.873343 3.410906 2.152444 3.914134 1.085183 3.421342 2.164871 4.678106 3.305227 4.496104 5.032397 5.371326 2.831504 3.170725 4.999349 0.000000 7.350495 1.019380 2.040239 2.703686 2.708369 3.795631 3.797707 5.076739 5.079886 6.095657 6.097069 7.470523 8.228423 2.935004 2.451847 3.370762 3.377673 2.459469 5.464517 5.476403 0.000000 7.604623 1.019359 2.036930 3.377654 2.657722 4.324957 4.029971 5.693897 5.238340 6.603404 6.413624 8.046883 8.255793 2.397262 3.612473 3.885111 2.786221 2.771526 6.200198 5.452564 1.627580 0.000000 3.897764 7.533340 6.294757 5.098641 6.188645 3.976284 4.773851 2.603812 4.569397 2.151481 3.409708 1.095641 4.542055 6.540515 5.323302 5.184922 6.902676 6.599215 2.382574 5.527243 7.565270 8.290704 0.000000 2.628456 8.055034 6.764129 5.838198 6.248491 4.463305 4.767947 3.310181 4.079291 2.147677 2.726284 1.095099 3.362759 7.052540 6.082882 6.182996 6.825957 6.566949 3.619317 4.804527 8.042940 8.674705 1.757269 0.000000 3.091538 7.885645 6.496669 5.605760 6.223780 4.295841 4.753900 3.088492 4.232373 2.136352 2.952879 1.094237 3.209164 6.515435 6.114750 5.691144 6.687574 6.813548 3.266782 5.042458 8.088698 8.496781 1.771718 1.784659 0.000000 2.086483 8.133602 6.697302 6.344422 6.017702 4.921475 4.682553 4.260442 3.676317 3.071326 2.670473 3.008152 1.094010 6.574650 7.030208 6.634459 6.098321 6.664458 4.929120 4.007662 8.438971 8.477303 4.046255 3.140057 2.462181 0.000000 2.076682 7.663499 6.306788 6.352830 5.335925 4.994508 4.265986 4.806689 3.078114 3.755709 2.709337 4.272190 1.094729 6.184357 7.065601 6.831118 5.156648 5.933501 5.716262 2.926008 7.981317 7.807075 5.346800 4.328137 4.020559 1.792244 0.000000 2.050108 9.004208 7.640004 7.431108 6.656410 5.962542 5.418246 5.438706 4.131153 4.120943 3.281932 4.081207 1.093443 7.646723 8.002066 7.912991 6.646983 7.107492 6.225220 4.071896 9.198809 9.246084 5.155438 3.742537 3.821387 1.776293 1.776767 0.000000 1.8891803 0.4559553 0.3829833 -9.89962 -9.89308 -9.89106 -9.88892 -9.88863 -9.88719 -9.88669 -9.87896 -0.97103 -0.82356 -0.78645 -0.73285 -0.69439 -0.66075 -0.65229 -0.60989 -0.58808 -0.54400 -0.52161 -0.49992 -0.45783 -0.45364 -0.43986 -0.41136 -0.40891 -0.40146 -0.39302 -0.38178 -0.36882 -0.36624 -0.35420 -0.34223 -0.33059 -0.32484 -0.31096 -0.30753 -0.29333 -0.28604 -0.26942 -0.21429 -0.21291 -0.19133 -0.17385 -0.02803 -0.01626 0.06244 0.06602 0.09231 0.10301 0.11372 0.11788 0.11904 0.12542 0.12674 0.13427 0.14431 0.15216 0.16353 0.16613 0.17290 0.18185 0.18973 0.19452 0.19731 0.20677 0.21361 0.22267 0.23765 0.24209 0.24663 0.25834 0.27166 0.27209 0.27831 0.28505 0.29749 0.30373 0.32193 0.33192 0.34280 0.35517 0.36383 0.37071 0.38718 0.39405 0.40612 0.40843 0.41832 0.42665 0.43852 0.44781 0.45269 0.47460 0.48020 0.49410 0.49826 0.50148 0.51577 0.52234 0.55544 0.57488 0.58360 0.61326 0.62903 0.65337 0.67207 0.69768 0.72497 0.75089 0.75761 0.78508 0.81016 0.87035 0.87977 0.90850 0.91746 0.92991 0.94937 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13214 0.85962 0.92930 0.88499 1.08022 1.30548 1.10744 0.23517 0.41281 0.32535 1.15939 0.83097 0.84664 0.77723 1.00639 1.06533 0.99598 0.29645 0.31716 0.21584 1.17436 0.81411 0.73257 0.54969 0.80454 0.86303 0.92488 0.04789 0.05651 0.20788 1.17420 0.81414 0.72406 0.63228 0.87834 0.89856 0.92762 0.12844 0.15458 0.27135 1.17422 0.81410 0.72400 0.62630 0.88008 0.91037 0.91279 0.15913 0.17818 0.22108 1.17432 0.81380 0.75476 0.37864 0.91854 0.92425 0.77808 -0.05647 -0.20388 0.18932 1.17433 0.81381 0.75392 0.38455 0.92266 0.91707 0.78037 -0.10711 -0.16846 0.19222 1.17430 0.81392 0.74651 0.56463 0.92899 0.94145 0.78319 0.16867 0.25757 0.25277 1.17429 0.81394 0.74646 0.55389 0.93184 0.94070 0.78717 0.14639 0.25940 0.25560 1.17433 0.81391 0.75497 0.36661 0.92330 0.90920 0.78166 -0.10300 -0.17750 0.21320 1.17434 0.81388 0.76730 0.30415 0.80736 0.93047 0.83917 0.01656 -0.03614 0.19053 1.17414 0.81429 0.72360 0.71862 0.91136 0.91385 0.93088 0.19148 0.21701 0.22997 1.17431 0.81432 0.74860 0.66657 0.92227 0.94947 0.78767 0.17900 0.17866 0.10562 0.52263 0.22086 0.51516 0.25646 0.51664 0.24388 0.51799 0.26093 0.51535 0.25342 0.52164 0.22059 0.51839 0.21753 0.51043 0.24921 0.51260 0.22915 0.51523 0.25967 0.51040 0.24024 0.51441 0.26350 0.51993 0.26837 0.51919 0.26402 0.51764 0.24889 -0.5481 1.0468 -0.8180 1.4371 -80.1443 -71.3932 -78.2118 5.9106 10.0096 -2.0712 -3.5612 5.1899 -1.6287 5.9106 10.0096 -2.0712 -66.1017 0.5986 4.5293 1.7059 35.2052 5.1476 7.3017 0.5923 -2.0230 5.0310 -3117.6232 -722.0243 -170.2048 97.7697 146.1930 -15.9681 0.2604 -16.1303 4.4775 -567.7121 -489.7894 -158.1981 -29.7824 -5.0195 -2.3213 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,8,4,5,9,10,6,7,3,11,2,1/CRV:3.3,6.3,7.3,8.3,9.3,11.3/rA:28ONCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s8;s1s9s10;s10;s1;s3;s4;s4;s5;s5;s8;s9;s2;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.481046 0.000000 6.116647 1.468859 0.000000 5.733863 2.516734 1.561464 0.000000 5.085833 2.607505 1.577020 2.468073 0.000000 4.230959 3.721916 2.419242 1.520527 2.411645 0.000000 3.722830 3.758886 2.425498 2.413902 1.520584 1.421923 0.000000 3.747000 5.061650 3.788995 2.647546 3.745349 1.407208 2.454577 0.000000 2.436841 5.117282 3.795830 3.744511 2.652505 2.449875 1.406588 2.837083 0.000000 2.466686 6.162779 4.807212 3.917501 4.356719 2.458743 2.852818 1.421151 2.483050 0.000000 1.426605 6.153218 4.775876 4.311632 3.898667 2.805285 2.432186 2.435822 1.415563 1.423456 0.000000 2.915591 7.575088 6.243563 5.207647 5.872639 3.854593 4.370426 2.561408 3.871246 1.517769 2.559640 0.000000 1.472101 8.235904 6.806970 6.521391 5.868363 5.046785 4.559920 4.520883 3.320479 3.256050 2.432808 3.431438 0.000000 6.302588 2.087354 1.107573 2.173584 2.182556 2.842711 2.845155 4.076672 4.075069 5.034899 5.000732 6.425530 6.762533 0.000000 6.212091 2.631561 2.196355 1.111591 2.946483 2.178172 3.008388 3.122544 4.286337 4.385108 4.824183 5.596348 7.173325 3.066419 0.000000 6.368928 2.961764 2.224455 1.103422 3.420797 2.216979 3.309820 2.962312 4.561570 4.329479 4.948837 5.445373 7.011460 2.417180 1.779324 0.000000 5.332317 3.100993 2.248698 3.424156 1.105711 3.308598 2.212661 4.565640 2.958749 4.996877 4.314460 6.503241 5.929755 2.435808 4.001510 4.251613 0.000000 5.477690 2.735515 2.207061 2.941169 1.111025 2.999782 2.177658 4.276435 3.134754 4.861573 4.371365 6.346357 6.446449 3.072674 3.010898 3.992772 1.784935 0.000000 4.635541 5.451851 4.320571 2.935397 4.588094 2.177918 3.450867 1.097404 3.934440 2.175505 3.430729 2.759913 5.331479 4.580583 3.272597 2.907884 5.464000 5.084735 0.000000 2.631231 5.576592 4.362101 4.608843 2.975239 3.457764 2.195339 3.932021 1.095578 3.460194 2.167440 4.726553 3.392100 4.609091 5.118384 5.477525 2.939423 3.325565 5.029271 0.000000 7.661511 1.025918 2.103960 2.776482 2.898859 3.955800 4.008389 5.252938 5.336095 6.349323 6.352688 7.738521 8.567468 2.980415 2.469695 3.362943 3.542779 2.633367 5.616927 5.785874 0.000000 8.007775 1.024467 2.113742 3.434846 2.974415 4.511600 4.319699 5.885364 5.591332 6.899095 6.742667 8.349568 8.680701 2.392871 3.642901 3.836922 3.112688 3.108732 6.346226 5.892370 1.699824 0.000000 3.915748 7.724792 6.496624 5.260245 6.310568 4.095607 4.876327 2.712363 4.616149 2.172482 3.426102 1.104001 4.530957 6.757114 5.495614 5.393430 7.069206 6.707826 2.502738 5.548332 7.810768 8.581568 0.000000 2.543018 8.280811 6.953528 6.010432 6.370943 4.588529 4.860837 3.419648 4.098516 2.168874 2.708246 1.103296 3.141484 7.197165 6.328139 6.373370 6.945989 6.742045 3.744610 4.773697 8.381595 9.027763 1.794316 0.000000 3.329695 8.040149 6.659222 5.683449 6.382306 4.376686 4.899035 3.111283 4.390371 2.185665 3.102221 1.108172 3.362291 6.662443 6.222502 5.769681 6.910581 6.998314 3.210652 5.204874 8.324166 8.767753 1.779807 1.782762 0.000000 2.142255 8.436298 6.976324 6.521680 6.259092 5.069493 4.872910 4.321369 3.831120 3.079917 2.744097 2.922104 1.108180 6.854864 7.218178 6.850710 6.409837 6.926682 4.957556 4.152855 8.815145 8.940943 3.999679 2.802639 2.542085 0.000000 2.134965 7.874464 6.458724 6.409687 5.492680 5.031520 4.359672 4.770176 3.173429 3.714903 2.726159 4.201143 1.108253 6.295204 7.162683 6.903891 5.367385 6.161436 5.658839 3.060786 8.297095 8.205512 5.296273 4.099867 4.069525 1.805068 0.000000 2.066025 9.225807 7.818774 7.551256 6.786688 6.062369 5.515554 5.506634 4.196359 4.173135 3.336116 4.129262 1.101269 7.807594 8.149589 8.077388 6.803495 7.280771 6.291309 4.091033 9.515800 9.651081 5.190367 3.582980 4.068216 1.806277 1.807883 0.000000 1.8787884 0.4299292 0.3646551 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= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5492 LenP2D= 18780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.26D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.107443473522 -557.195886366092 -0.088442892570 -557.357349551851 -0.161463185759 -557.361185740558 -0.003836188707 -557.368615505342 -0.007429764784 -557.369256824528 -0.000641319187 -557.369265878275 -0.000009053746 -557.369267810434 -0.000001932159 -557.369256023979 0.000011786455 -557.369256192490 -0.000000168511 -557.369256225753 -0.000000033263 -557.369256333139 -0.000000107386 -557.369256338511 -0.000000005372 -557.369256338541 -0.000000000030 -557.369256338549 -0.000000000007 -557.369256338556 -0.000000000008 -557.369256339 16 5.555485094441e+02 -2.878520178374e+03 9.753891684489e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15630116e-01 4.11829275e-01 -3.21831253e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029880897 0.007589761 0.028070215 0.016348640 -0.002650937 -0.002144840 0.011759409 0.000766205 0.004875366 -0.001913761 0.005640400 -0.008328681 -0.012278730 -0.003671251 -0.008823709 0.006045223 -0.006701875 -0.000048581 -0.000335435 0.008578627 0.003129075 0.003275674 0.001599961 0.000500043 0.000199187 0.006880317 0.000437876 -0.012272786 -0.014584129 0.000878442 0.021848958 -0.004727127 -0.005774684 -0.006415740 -0.004389283 0.004318239 -0.007859554 0.005139577 -0.009898302 -0.000793256 0.000163705 -0.004594690 0.007110596 -0.003282769 0.005682819 0.004122580 -0.006232467 -0.000815855 0.001646150 0.008367374 -0.000122141 0.006553294 0.002371321 0.006386284 -0.001753531 -0.007232519 -0.000561778 -0.003429480 0.006775287 0.001147421 0.002167441 -0.006842336 0.010413973 0.008580825 0.007796231 -0.006549140 0.002344359 -0.005193219 -0.001395960 -0.006447722 0.003623144 0.000949026 -0.007641254 -0.001409093 -0.005620419 -0.000749481 -0.005969295 -0.008457942 0.004242516 0.006125208 -0.007204493 -0.004473226 0.001469184 0.003552433 0.029880897 0.007817285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.385188970304 -557.385201279140 -0.000012308836 -557.385201207220 0.000000071919 -557.385201332327 -0.000000125106 -557.385201340616 -0.000000008289 -557.385201342872 -0.000000002257 -557.385201342908 -0.000000000036 -557.385201342918 -0.000000000010 -557.385201343 8 5.545438859794e+02 -2.847044692308e+03 9.603714706483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 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 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 -18.765768 -13.970860 -9.945013 -9.937891 -9.928709 -9.908163 -9.901268 -9.898992 -9.895586 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0.01812 -0.00463 0.00699 0.00278 0.00419 0.01592 -0.00358 0.00854 -0.00068 0.04688 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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1.13233 0.85943 0.94060 0.91391 1.04895 1.30239 1.07496 0.25513 0.43465 0.33346 1.15929 0.83117 0.83237 0.76279 0.95494 1.12315 1.00419 0.24821 0.41507 0.24389 1.17443 0.81416 0.73157 0.55149 0.79059 0.85329 0.91712 0.03810 0.05815 0.19987 1.17427 0.81415 0.72234 0.65461 0.86362 0.89155 0.91959 0.12138 0.16493 0.25380 1.17429 0.81412 0.72201 0.65714 0.86064 0.90329 0.90475 0.13658 0.19260 0.20592 1.17438 0.81388 0.75328 0.41277 0.90650 0.91242 0.77224 -0.05865 -0.19920 0.19114 1.17439 0.81387 0.75313 0.42344 0.91024 0.90635 0.77227 -0.09962 -0.17624 0.19878 1.17435 0.81397 0.74527 0.58503 0.91368 0.93235 0.77873 0.13985 0.25041 0.26019 1.17434 0.81399 0.74587 0.57049 0.91532 0.93358 0.78376 0.13718 0.24236 0.25985 1.17439 0.81397 0.75338 0.40138 0.90984 0.89574 0.77572 -0.11285 -0.17363 0.21722 1.17445 0.81390 0.76457 0.37922 0.78734 0.91269 0.82626 0.01037 -0.02711 0.19869 1.17418 0.81433 0.72147 0.73355 0.89990 0.91056 0.92344 0.19618 0.22406 0.22750 1.17439 0.81432 0.74695 0.68484 0.90210 0.94626 0.77517 0.17836 0.18920 0.10759 0.51882 0.24471 0.50907 0.28029 0.51289 0.24750 0.51343 0.26716 0.50882 0.27614 0.51644 0.23825 0.51273 0.22894 0.50209 0.24308 0.50334 0.22620 0.51065 0.26426 0.50670 0.23865 0.50838 0.26936 0.51402 0.26928 0.51286 0.27029 0.51405 0.25457 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.295823 -0.575076 -0.128779 -0.580250 -0.571332 0.321248 0.323387 -0.593837 -0.576735 0.344839 0.159634 -0.825159 -0.519174 0.236475 0.210646 0.239611 0.219416 0.215045 0.245307 0.258332 0.254831 0.270454 0.225090 0.254646 0.222263 0.216703 0.216849 0.231386 0.00000 1.22603991e-01 3.06962048e-01 -4.23246368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3116 0.7802 -1.0758 1.3650 -73.4680 -72.5217 -78.8848 6.5080 9.8242 -2.4527 1.4902 2.4365 -3.9267 6.5080 9.8242 -2.4527 -23.5187 -3.4956 2.6851 -0.1949 34.2312 -0.9304 9.0736 -0.2127 -2.8815 2.8520 -3020.7309 -727.3373 -175.0292 116.0438 132.2083 -19.2041 -5.9812 -18.7684 -2.5929 -606.2311 -518.5608 -159.1532 -43.4435 -6.9093 -3.4547 0 -557.3852013 6.596E-9 9.193E-6 1.1079144,1.8114702,-2.9193846,4.838513,7.3040874,-1.823509 C01 [X(C11H15N1O1)] 0.122604 0.306962 -0.4232464 @ 0.000023018 0.000010338 -0.000025857 -0.000002810 0.000007763 0.000008579 0.000009931 0.000001002 0.000000847 -0.000012717 0.000007618 -0.000003842 -0.000012155 -0.000006369 -0.000001408 0.000009494 -0.000007762 -0.000005341 0.000005247 0.000004758 0.000003550 -0.000004004 0.000008484 0.000002888 0.000003521 -0.000003284 0.000003656 0.000003283 -0.000020211 -0.000005189 -0.000031629 0.000021381 0.000007600 0.000007923 -0.000007479 0.000004535 0.000003330 -0.000010896 0.000038666 0.000000259 0.000001330 -0.000000813 0.000004721 -0.000006171 0.000002033 0.000003099 -0.000003553 -0.000000231 0.000001512 0.000004032 0.000005127 0.000002503 0.000000422 0.000004339 -0.000001456 -0.000003458 -0.000003245 -0.000004703 0.000000898 0.000002792 -0.000001016 -0.000007976 -0.000002155 -0.000001722 -0.000006658 -0.000000751 0.000002550 -0.000001691 -0.000011391 -0.000004189 0.000016031 -0.000009661 -0.000006721 0.000001172 -0.000006828 0.000000868 -0.000005521 -0.000002991 0.000003467 0.000004143 -0.000004524 -0.000001602 0.000001655 -0.000000386 162.12379999999996 AuxInfo=1/0/N:12,13,8,4,5,9,10,6,7,3,11,2,1/CRV:3.3,6.3,7.3,8.3,9.3,11.3/rA:28ONCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s8;s1s9s10;s10;s1;s3;s4;s4;s5;s5;s8;s9;s2;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000131575 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,8,4,5,9,10,6,7,3,11,2,1/CRV:3.3,6.3,7.3,8.3,9.3,11.3/rA:28ONCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s8;s1s9s10;s10;s1;s3;s4;s4;s5;s5;s8;s9;s2;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24415.inp" -scrdir="/scratch/" chk=000131575-Freq.chk nprocshared=4 mem=3GB #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 000131575 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000052 0.000015 0.010647 0.003212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.751825e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.7441575477 160 372 160 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 28 28 28 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,8,4,5,9,10,6,7,3,11,2,1/CRV:3.3,6.3,7.3,8.3,9.3,11.3/rA:28ONCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s8;s1s9s10;s10;s1;s3;s4;s4;s5;s5;s8;s9;s2;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.481046 0.000000 6.116647 1.468859 0.000000 5.733863 2.516734 1.561464 0.000000 5.085833 2.607505 1.577020 2.468073 0.000000 4.230959 3.721916 2.419242 1.520527 2.411645 0.000000 3.722831 3.758886 2.425498 2.413902 1.520585 1.421922 0.000000 3.747000 5.061650 3.788995 2.647546 3.745349 1.407208 2.454577 0.000000 2.436841 5.117282 3.795830 3.744511 2.652505 2.449874 1.406588 2.837083 0.000000 2.466686 6.162779 4.807212 3.917501 4.356719 2.458743 2.852818 1.421151 2.483050 0.000000 1.426605 6.153218 4.775875 4.311632 3.898667 2.805284 2.432186 2.435822 1.415563 1.423456 0.000000 2.915591 7.575088 6.243562 5.207646 5.872639 3.854593 4.370425 2.561407 3.871245 1.517768 2.559640 0.000000 1.472100 8.235903 6.806970 6.521390 5.868362 5.046784 4.559919 4.520882 3.320479 3.256050 2.432808 3.431438 0.000000 6.302589 2.087354 1.107574 2.173584 2.182556 2.842712 2.845155 4.076673 4.075070 5.034899 5.000732 6.425530 6.762532 0.000000 6.212091 2.631562 2.196355 1.111591 2.946483 2.178172 3.008388 3.122543 4.286337 4.385108 4.824183 5.596348 7.173325 3.066419 0.000000 6.368928 2.961764 2.224454 1.103422 3.420797 2.216980 3.309819 2.962312 4.561569 4.329478 4.948837 5.445373 7.011460 2.417180 1.779323 0.000000 5.332318 3.100992 2.248699 3.424156 1.105712 3.308598 2.212662 4.565641 2.958749 4.996878 4.314460 6.503241 5.929755 2.435808 4.001511 4.251613 0.000000 5.477689 2.735516 2.207062 2.941169 1.111025 2.999782 2.177658 4.276435 3.134754 4.861574 4.371364 6.346357 6.446448 3.072675 3.010899 3.992772 1.784935 0.000000 4.635540 5.451851 4.320570 2.935397 4.588094 2.177918 3.450867 1.097403 3.934439 2.175505 3.430728 2.759913 5.331478 4.580583 3.272597 2.907885 5.464001 5.084736 0.000000 2.631232 5.576591 4.362101 4.608842 2.975238 3.457764 2.195339 3.932021 1.095578 3.460195 2.167440 4.726554 3.392100 4.609091 5.118384 5.477525 2.939423 3.325564 5.029271 0.000000 7.661511 1.025918 2.103959 2.776482 2.898859 3.955800 4.008389 5.252938 5.336095 6.349323 6.352687 7.738522 8.567468 2.980415 2.469695 3.362943 3.542779 2.633368 5.616927 5.785874 0.000000 8.007775 1.024467 2.113742 3.434846 2.974415 4.511600 4.319699 5.885364 5.591332 6.899095 6.742667 8.349567 8.680701 2.392871 3.642901 3.836922 3.112688 3.108732 6.346226 5.892370 1.699823 0.000000 3.915748 7.724793 6.496624 5.260245 6.310568 4.095607 4.876327 2.712363 4.616149 2.172482 3.426103 1.104002 4.530957 6.757115 5.495614 5.393430 7.069207 6.707827 2.502738 5.548333 7.810769 8.581568 0.000000 2.543017 8.280810 6.953527 6.010431 6.370942 4.588529 4.860836 3.419647 4.098516 2.168874 2.708246 1.103296 3.141484 7.197165 6.328139 6.373370 6.945989 6.742045 3.744609 4.773697 8.381595 9.027762 1.794315 0.000000 3.329695 8.040149 6.659222 5.683449 6.382306 4.376686 4.899035 3.111283 4.390371 2.185665 3.102221 1.108171 3.362291 6.662444 6.222501 5.769682 6.910581 6.998314 3.210652 5.204875 8.324167 8.767752 1.779807 1.782762 0.000000 2.142256 8.436298 6.976324 6.521681 6.259092 5.069493 4.872910 4.321369 3.831120 3.079917 2.744097 2.922104 1.108180 6.854864 7.218178 6.850710 6.409837 6.926682 4.957557 4.152855 8.815146 8.940943 3.999680 2.802639 2.542086 0.000000 2.134965 7.874464 6.458724 6.409687 5.492680 5.031520 4.359672 4.770176 3.173429 3.714903 2.726159 4.201143 1.108254 6.295204 7.162683 6.903891 5.367385 6.161436 5.658839 3.060786 8.297095 8.205511 5.296274 4.099867 4.069526 1.805069 0.000000 2.066025 9.225807 7.818774 7.551256 6.786689 6.062369 5.515554 5.506634 4.196359 4.173135 3.336117 4.129262 1.101270 7.807595 8.149590 8.077388 6.803496 7.280771 6.291309 4.091033 9.515800 9.651081 5.190368 3.582980 4.068216 1.806277 1.807884 0.000000 C11H15NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,8,4,5,9,10,6,7,3,11,2,1/CRV:3.3,6.3,7.3,8.3,9.3,11.3/rA:28ONCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s6;s7;s8;s1s9s10;s10;s1;s3;s4;s4;s5;s5;s8;s9;s2;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8787885 0.4299293 0.3646551 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= 5886 NPrTT= 29721 LenC2= 5492 LenP2D= 18780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.26D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.147783756042 -557.225881160516 -0.078097404474 -557.372062881720 -0.146181721204 -557.376008398773 -0.003945517053 -557.384586743239 -0.008578344466 -557.385225697567 -0.000638954329 -557.385236727205 -0.000011029638 -557.385240374291 -0.000003647086 -557.385196140514 0.000044233776 -557.385196190327 -0.000000049813 -557.385196362433 -0.000000172106 -557.385196449568 -0.000000087135 -557.385196456517 -0.000000006950 -557.385196456626 -0.000000000109 -557.385196456649 -0.000000000022 -557.385196456654 -0.000000000005 -557.385196457 16 5.545439010444e+02 -2.847044741587e+03 9.603714865381e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048439. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 2.59D+02 9.72D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 7.87D+01 2.01D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 1.77D-01 3.94D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 4.07D-05 5.88D-04. 47 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 3.16D-09 5.35D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 1.67D-13 3.75D-08. 2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 2.76D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 388 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.812 -2.314 128.191 -2.194 2.198 78.866 277.281 0.135 243.659 0.901 11.135 132.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1133.500S 2017-07-16T08:29:34.000+02:00 -18.76577 -13.97086 -9.94501 -9.93789 -9.92871 -9.90816 -9.90127 -9.89900 -9.89559 -9.89546 -9.89196 -9.89167 -9.88548 -0.93974 -0.80818 -0.77538 -0.72337 -0.68449 -0.65349 -0.63909 -0.60413 -0.58873 -0.53842 -0.51701 -0.49468 -0.45136 -0.44686 -0.43428 -0.40572 -0.40063 -0.39444 -0.38591 -0.37385 -0.36173 -0.35668 -0.35377 -0.34343 -0.33182 -0.31788 -0.31124 -0.30439 -0.29138 -0.28515 -0.26683 -0.21185 -0.21103 -0.19252 -0.17353 -0.03084 -0.02214 0.05286 0.06253 0.08859 0.10171 0.10520 0.11547 0.11946 0.12241 0.12466 0.13442 0.13999 0.14823 0.15533 0.16106 0.16976 0.17334 0.18038 0.18837 0.19401 0.20210 0.20724 0.21997 0.23106 0.23706 0.23995 0.25376 0.26127 0.26341 0.26882 0.28124 0.29094 0.29693 0.31169 0.32730 0.33579 0.34742 0.35379 0.36785 0.37336 0.38132 0.39341 0.39629 0.41258 0.41711 0.42851 0.43042 0.44874 0.45669 0.47136 0.48277 0.48553 0.49597 0.50352 0.50920 0.54815 0.57292 0.58725 0.59435 0.62209 0.63373 0.64999 0.69352 0.70827 0.74854 0.76104 0.79240 0.80263 0.86705 0.86915 0.90103 0.90295 0.92323 0.93889 0.96575 0.97421 0.99714 1.00905 1.02322 1.02626 1.04468 1.07026 1.08287 1.09424 1.10761 1.11849 1.12533 1.14322 1.16325 1.18156 1.18861 1.29277 1.31739 1.35817 1.39078 1.42994 1.52352 1.73936 22.31804 22.52110 22.54296 22.56952 22.61696 22.63730 22.65905 22.68549 22.70679 22.73869 22.81944 31.49241 41.56825 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.295830 -0.575085 -0.128748 -0.580232 -0.571355 0.321191 0.323439 -0.593841 -0.576748 0.344833 0.159667 -0.825166 -0.519172 0.236471 0.210645 0.239604 0.219414 0.215044 0.245313 0.258337 0.254830 0.270454 0.225091 0.254646 0.222264 0.216700 0.216849 0.231384 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 N C C C C C C C C C C C -0.295830 -0.049800 0.107723 -0.129983 -0.136897 0.321191 0.323439 -0.348528 -0.318411 0.344833 0.159667 -0.123165 0.145760 0.00000 1.17715320e-01 -3.03488590e-01 4.27099837e-01 1.75811842e+02 -2.31440677e+00 1.28190912e+02 -2.19446986e+00 2.19777599e+00 7.88662152e+01 -0.0007 -0.0003 0.0003 1.4949 9.3443 13.0786 50.5494 69.5445 102.7131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.4714 69.5414 102.6890 114.8675 157.1989 158.3170 205.8879 222.9279 258.4689 277.2689 289.7714 350.1645 367.2945 398.1630 435.2881 456.2906 466.5396 557.5620 594.7856 601.5439 630.3245 704.4343 732.6902 738.0876 811.4888 838.9857 874.4663 882.7859 905.5912 943.6948 970.4739 992.8514 1030.7770 1046.2257 1064.8689 1102.7576 1112.3007 1115.6228 1124.6740 1149.3048 1160.8948 1179.7948 1218.1761 1232.4637 1253.2521 1274.9418 1285.8792 1294.6993 1372.3468 1374.6201 1390.8789 1406.3475 1440.5894 1452.6194 1456.7764 1459.5046 1466.2446 1469.9621 1484.8698 1486.3201 1581.9460 1626.7284 1637.4762 2950.6779 2955.2543 2956.5022 2971.2261 2999.1057 3034.4764 3038.7045 3053.2016 3059.8852 3093.3101 3108.2140 3115.0017 3141.7764 3447.1585 3576.3976 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