Gaussian 09 GINC-KIMIK2025 CBGUSER 000110739 EM64L-G09RevD.01 9-Aug-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:12,8,7,10,6,9,5,11,4,3,1,2/CRV:4.3,6.3,8.3,12.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5s9;s1s2s4;s3;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3068.inp" -scrdir="/scratch/" chk=000110739.chk nprocshared=4 mem=7GB #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 000110739 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 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 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 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 11 25 11 4 5 12 6 9 11 7 10 13 8 14 15 8 16 17 18 19 10 20 21 22 23 24 1.3555 0.9809 1.222 1.4923 1.4938 1.4666 1.5475 1.5038 1.4968 1.5439 1.5082 1.0948 1.5452 1.0979 1.0988 1.5453 1.0981 1.0968 1.0979 1.0961 1.3393 1.0795 1.0789 1.0948 1.0956 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 3 6 6 9 3 3 3 7 7 10 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 4 4 10 5 5 9 1 1 2 3 3 3 22 22 23 1 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 10 10 10 11 11 11 12 12 12 12 12 12 25 5 12 12 6 9 11 9 11 11 7 10 13 10 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 10 20 20 9 21 21 2 4 4 22 23 24 23 24 24 111.9273 99.8203 115.2543 110.755 104.9766 104.6269 112.1883 110.93 111.2222 112.4711 105.0511 104.1641 112.5522 110.7747 111.0442 112.8003 112.6373 110.773 110.1938 109.3045 107.7592 105.9089 112.7155 109.0121 110.4061 108.6567 109.2235 106.628 113.4048 108.4352 110.2146 108.4647 110.1512 105.8605 108.0139 126.557 125.2402 108.5629 125.5123 125.7935 124.2651 110.6863 125.0484 110.9509 113.6275 109.8482 108.3723 105.7802 107.9189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 5 5 5 12 12 12 4 4 4 12 12 12 4 4 4 5 5 5 3 3 3 9 9 9 11 11 11 3 3 6 6 11 11 3 3 6 6 9 9 3 3 3 10 10 10 13 13 13 3 3 7 7 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 4 4 20 20 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 11 11 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 2 4 6 9 11 6 9 11 7 10 13 7 10 13 22 23 24 22 23 24 8 14 15 8 14 15 8 14 15 10 20 10 20 10 20 1 2 1 2 1 2 8 16 17 8 16 17 8 16 17 9 21 9 21 9 21 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 5 21 5 21 -0.0171 179.8659 80.5878 -36.2837 -158.4958 -160.7725 82.3561 -39.856 -80.6163 35.9143 158.4327 157.471 -85.9984 36.52 70.471 -51.9326 -172.9263 -177.1682 60.4282 -60.5655 -57.77 179.4597 62.5949 54.699 -68.0713 175.0639 -179.3206 57.9091 -58.9557 23.8181 -160.9905 -88.8731 86.3183 145.8451 -38.9635 -62.2495 117.6324 54.9941 -125.124 -179.8837 -0.0019 57.7073 -63.0265 -179.8418 -54.1951 -174.9289 68.2558 179.6446 58.9108 -57.9045 -23.2893 160.6856 89.18 -86.8452 -145.6445 38.3304 34.2186 -86.3165 158.2331 157.8081 37.273 -78.1774 -87.5365 151.9284 36.478 -34.2242 86.2942 -158.2732 86.7126 -152.7689 -37.3363 -157.3368 -36.8184 78.6142 -0.273 175.7382 -175.5438 0.4673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4722 LenP2D= 16924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.64D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00410 0.00779 0.00812 0.01255 0.01766 0.01985 0.02144 0.02259 0.02313 0.03904 0.03964 0.04310 0.04434 0.04610 0.04864 0.04899 0.05210 0.05427 0.06254 0.06629 0.06990 0.07681 0.07694 0.07866 0.08006 0.08312 0.08965 0.09470 0.10243 0.11313 0.12247 0.13084 0.15215 0.15907 0.15993 0.16019 0.16061 0.16565 0.17797 0.18018 0.22300 0.25290 0.25750 0.26124 0.27248 0.27614 0.27710 0.28187 0.30540 0.32055 0.33420 0.33848 0.33913 0.33953 0.34051 0.34097 0.34131 0.34247 0.34269 0.34525 0.35057 0.36089 0.36349 0.36938 0.48516 0.51092 0.53035 0.89257 RFO step: Lambda=-2.76471708D-07. 1 2 0.00062673 0.00000036 0.00000098 0.00000094 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 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 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 2.64755 1.88304 2.36474 2.87556 2.86257 2.81146 2.97425 2.91518 2.87497 2.94025 2.91520 2.08635 2.93416 2.09259 2.08555 2.93623 2.08868 2.09234 2.08926 2.09067 2.56556 2.06307 2.06609 2.08445 2.10576 2.08626 1.89729 1.74169 1.98640 1.95646 1.83571 1.80891 1.99824 1.92954 1.91210 1.97280 1.85940 1.80805 1.92161 1.93337 1.93567 1.99682 1.93797 1.92499 1.85581 1.91651 1.93632 1.89097 1.93075 1.87041 1.92857 1.92833 1.91937 1.88540 1.96883 1.90324 1.90526 1.90237 1.91894 1.86209 1.88555 2.15568 2.24082 1.89220 2.17591 2.21254 2.12163 1.96139 2.19914 1.90382 1.99118 1.88912 1.90300 1.87843 1.89512 -0.01098 -3.10665 1.36186 -0.66475 -2.82151 -2.83452 1.42206 -0.73470 -1.37593 0.66436 2.80706 2.79865 -1.44424 0.69846 1.17595 -0.95654 -3.06816 3.13633 1.00383 -1.10779 -1.07180 3.08278 1.03622 0.87020 -1.25840 2.97822 3.05560 0.92700 -1.11956 0.42938 -2.75971 -1.52987 1.56422 2.60271 -0.58638 -0.96650 2.22346 1.09034 -2.00288 -3.03262 0.15734 1.07023 -1.03299 -3.08319 -0.88480 -2.98802 1.24497 -3.12184 1.05813 -0.99207 -0.43367 2.78009 1.55400 -1.51543 -2.52577 0.68799 0.74690 -1.36930 2.88566 2.88044 0.76423 -1.26399 -1.31292 2.85406 0.82584 -0.73878 1.37792 -2.86987 1.32953 -2.83695 -0.80155 -2.87395 -0.75725 1.27815 0.00139 3.06889 -3.08968 -0.02218 -0.00012 0.00002 0.00019 -0.00015 -0.00005 -0.00003 -0.00002 0.00015 -0.00001 -0.00002 0.00012 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00016 0.00012 0.00030 -0.00039 -0.00015 -0.00004 -0.00004 0.00048 0.00008 0.00000 0.00049 0.00001 0.00010 -0.00003 -0.00002 0.00007 -0.00003 0.00001 -0.00008 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00006 -0.00001 -0.00031 0.00008 0.00008 0.00016 0.00015 0.00000 0.00027 0.00006 -0.00027 -0.00017 0.00015 -0.00013 -0.00022 0.00005 0.00012 0.00001 -0.00011 0.00010 -0.00016 0.00007 -0.00014 0.00025 0.00000 -0.00011 0.00001 -0.00009 0.00006 0.00012 -0.00026 -0.00007 0.00005 0.00000 0.00012 0.00018 -0.00011 -0.00008 0.00020 -0.00009 0.00007 -0.00001 -0.00003 0.00021 -0.00017 -0.00007 -0.00003 -0.00001 0.00002 0.00020 -0.00010 0.00037 -0.00008 -0.00012 -0.00025 -0.00020 0.00015 0.00002 0.00007 0.00031 0.00037 0.00020 0.00010 0.00016 -0.00001 0.00018 0.00022 0.00038 0.00043 0.00047 0.00063 -0.00035 -0.00043 -0.00068 -0.00025 -0.00032 -0.00058 -0.00061 -0.00068 -0.00094 -0.00006 0.00014 -0.00026 -0.00006 0.00018 0.00038 0.00099 0.00050 0.00115 0.00066 0.00090 0.00042 0.00004 0.00021 0.00013 0.00009 0.00026 0.00018 -0.00007 0.00010 0.00002 -0.00035 -0.00001 -0.00023 0.00012 0.00000 0.00034 0.00048 0.00070 0.00050 0.00058 0.00080 0.00059 0.00085 0.00107 0.00087 -0.00039 -0.00065 -0.00036 -0.00057 -0.00084 -0.00055 -0.00045 -0.00071 -0.00042 0.00028 -0.00007 0.00008 -0.00027 -0.00024 -0.00003 0.00004 -0.00048 -0.00017 -0.00010 -0.00006 0.00020 0.00001 -0.00009 0.00010 -0.00002 0.00006 -0.00003 0.00003 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00027 0.00009 0.00015 0.00038 -0.00007 0.00017 -0.00013 -0.00015 0.00016 0.00000 -0.00005 0.00016 0.00021 -0.00017 -0.00001 -0.00011 -0.00001 -0.00006 0.00006 0.00005 0.00000 -0.00005 -0.00002 0.00000 0.00001 -0.00006 0.00008 -0.00001 0.00000 -0.00004 0.00007 -0.00007 0.00003 0.00001 -0.00007 -0.00007 0.00015 -0.00007 -0.00001 0.00010 -0.00007 0.00016 -0.00011 0.00011 -0.00003 0.00006 -0.00009 -0.00005 -0.00001 -0.00037 0.00020 0.00015 0.00027 0.00022 0.00072 0.00084 0.00079 -0.00016 -0.00030 -0.00023 -0.00055 -0.00069 -0.00062 -0.00022 -0.00016 -0.00018 0.00023 0.00028 0.00027 0.00004 0.00001 0.00007 0.00014 0.00011 0.00017 0.00015 0.00012 0.00018 -0.00012 0.00012 -0.00006 0.00017 -0.00016 0.00007 0.00016 0.00076 0.00010 0.00070 0.00003 0.00063 -0.00011 -0.00002 -0.00001 -0.00019 -0.00010 -0.00009 0.00011 0.00019 0.00020 0.00029 0.00000 0.00024 -0.00004 -0.00001 -0.00029 -0.00014 -0.00002 -0.00005 -0.00018 -0.00006 -0.00008 -0.00021 -0.00009 -0.00012 0.00014 0.00004 0.00003 0.00009 -0.00001 -0.00002 0.00009 -0.00001 -0.00002 -0.00007 0.00021 -0.00031 -0.00003 -0.00040 0.00009 0.00034 -0.00087 -0.00032 -0.00013 -0.00010 0.00068 0.00009 -0.00009 0.00058 0.00000 0.00016 -0.00006 0.00002 0.00004 0.00000 -0.00001 -0.00007 0.00000 -0.00006 0.00000 0.00002 0.00000 0.00005 -0.00002 -0.00003 0.00017 0.00023 0.00054 0.00008 0.00018 0.00014 -0.00009 -0.00011 -0.00017 0.00010 0.00003 -0.00001 -0.00011 0.00011 -0.00010 -0.00012 0.00004 -0.00010 0.00012 -0.00014 0.00020 -0.00002 -0.00011 0.00002 -0.00015 0.00014 0.00010 -0.00026 -0.00012 0.00012 -0.00007 0.00016 0.00019 -0.00018 -0.00015 0.00035 -0.00016 0.00006 0.00009 -0.00010 0.00037 -0.00028 0.00005 -0.00007 0.00005 -0.00007 0.00015 -0.00010 0.00001 0.00012 0.00003 0.00002 0.00002 0.00087 0.00086 0.00086 0.00015 0.00007 -0.00004 -0.00045 -0.00053 -0.00064 -0.00004 0.00006 0.00020 0.00066 0.00076 0.00089 -0.00031 -0.00041 -0.00062 -0.00011 -0.00021 -0.00041 -0.00046 -0.00056 -0.00076 -0.00018 0.00026 -0.00032 0.00012 0.00002 0.00045 0.00115 0.00126 0.00125 0.00136 0.00094 0.00105 -0.00007 0.00019 0.00011 -0.00010 0.00016 0.00008 0.00004 0.00029 0.00022 -0.00007 0.00000 0.00002 0.00008 -0.00001 0.00005 0.00034 0.00068 0.00045 0.00040 0.00074 0.00051 0.00064 0.00098 0.00075 -0.00024 -0.00061 -0.00033 -0.00048 -0.00085 -0.00057 -0.00035 -0.00072 -0.00044 0.00021 0.00014 -0.00023 -0.00030 2.64715 1.88314 2.36508 2.87469 2.86225 2.81132 2.97415 2.91586 2.87506 2.94016 2.91578 2.08635 2.93432 2.09253 2.08557 2.93627 2.08868 2.09233 2.08919 2.09067 2.56550 2.06307 2.06611 2.08445 2.10581 2.08624 1.89726 1.74186 1.98663 1.95699 1.83579 1.80909 1.99838 1.92945 1.91199 1.97264 1.85950 1.80808 1.92160 1.93325 1.93578 1.99672 1.93785 1.92503 1.85571 1.91663 1.93618 1.89118 1.93073 1.87030 1.92859 1.92818 1.91951 1.88550 1.96857 1.90313 1.90538 1.90230 1.91909 1.86228 1.88537 2.15552 2.24117 1.89204 2.17597 2.21263 2.12153 1.96176 2.19886 1.90387 1.99111 1.88917 1.90293 1.87858 1.89502 -0.01098 -3.10654 1.36190 -0.66473 -2.82148 -2.83365 1.42292 -0.73384 -1.37578 0.66444 2.80702 2.79820 -1.44477 0.69782 1.17592 -0.95648 -3.06796 3.13699 1.00458 -1.10689 -1.07212 3.08237 1.03560 0.87009 -1.25861 2.97781 3.05514 0.92644 -1.12033 0.42920 -2.75946 -1.53019 1.56434 2.60272 -0.58593 -0.96535 2.22472 1.09159 -2.00152 -3.03168 0.15839 1.07016 -1.03280 -3.08308 -0.88490 -2.98786 1.24505 -3.12180 1.05843 -0.99185 -0.43373 2.78008 1.55402 -1.51535 -2.52578 0.68804 0.74724 -1.36862 2.88612 2.88083 0.76497 -1.26348 -1.31228 2.85504 0.82659 -0.73903 1.37731 -2.87020 1.32905 -2.83780 -0.80212 -2.87430 -0.75797 1.27771 0.00160 3.06903 -3.08991 -0.02248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000031 0.003160 0.000627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.267391e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 11 25 11 4 5 12 6 9 11 7 10 13 8 14 15 8 16 17 18 19 10 20 21 22 23 24 1.401 0.9965 1.2514 1.5217 1.5148 1.4878 1.5739 1.5426 1.5214 1.5559 1.5427 1.1041 1.5527 1.1074 1.1036 1.5538 1.1053 1.1072 1.1056 1.1063 1.3576 1.0917 1.0933 1.103 1.1143 1.104 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 4 4 5 3 3 3 6 6 9 3 3 3 7 7 10 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 4 4 10 5 5 9 1 1 2 3 3 3 22 22 23 1 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 10 10 10 11 11 11 12 12 12 12 12 12 25 5 12 12 6 9 11 9 11 11 7 10 13 10 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 10 20 20 9 21 21 2 4 4 22 23 24 23 24 24 108.7068 99.7917 113.8123 112.0966 105.1784 103.6429 114.4908 110.5543 109.5553 113.0334 106.5357 103.5938 110.1004 110.7739 110.9057 114.4094 111.0375 110.294 106.3303 109.808 110.9431 108.3448 110.6238 107.1665 110.4991 110.4849 109.9715 108.0253 112.8057 109.0478 109.1633 108.9977 109.9471 106.6899 108.034 123.5112 128.3894 108.415 124.6705 126.7691 121.5603 112.3794 126.0014 109.0809 114.0861 108.2388 109.0337 107.6263 108.5825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 5 5 5 12 12 12 4 4 4 12 12 12 4 4 4 5 5 5 3 3 3 9 9 9 11 11 11 3 3 6 6 11 11 3 3 6 6 9 9 3 3 3 10 10 10 13 13 13 3 3 7 7 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 4 4 20 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 11 11 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 2 4 6 9 11 6 9 11 7 10 13 7 10 13 22 23 24 22 23 24 8 14 15 8 14 15 8 14 15 10 20 10 20 10 20 1 2 1 2 1 2 8 16 17 8 16 17 8 16 17 9 21 9 21 9 21 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 5 21 5 -0.6293 -177.9981 78.0291 -38.0873 -161.6604 -162.4059 81.4778 -42.0953 -78.835 38.0652 160.8326 160.3509 -82.7489 40.0185 67.3772 -54.8059 -175.7924 179.6982 57.5151 -63.4715 -61.4098 176.6303 59.3711 49.8586 -72.1013 170.6395 175.073 53.1131 -64.1461 24.6014 -158.1199 -87.6553 89.6234 149.1241 -33.5972 -55.3763 127.3951 62.4719 -114.7566 -173.7564 9.015 61.3194 -59.1858 -176.6537 -50.6955 -171.2008 71.3313 -178.8683 60.6264 -56.8414 -24.8473 159.2873 89.0378 -86.8275 -144.716 39.4186 42.7943 -78.4553 165.3364 165.0369 43.7873 -72.421 -75.2248 163.5257 47.3173 -42.3292 78.9488 -164.4313 76.1765 -162.5454 -45.9255 -164.6651 -43.3871 73.2328 0.0795 175.8343 -177.0255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,8,7,10,6,9,5,11,4,3,1,2/CRV:4.3,6.3,8.3,12.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5s9;s1s2s4;s3;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279416 0.000000 2.886737 3.438320 0.000000 2.347571 2.415471 1.492342 0.000000 4.273036 4.426662 1.493804 2.284508 0.000000 2.832019 3.514651 2.411488 1.547453 2.879456 0.000000 4.735919 5.281554 2.411004 2.879174 1.543918 2.583187 0.000000 4.273346 4.842006 2.882605 2.573537 2.571835 1.545239 1.545326 0.000000 3.683493 2.800536 2.371088 1.503836 2.313978 2.513713 3.131217 2.978425 0.000000 4.585493 3.987655 2.368270 2.302390 1.508196 3.121494 2.512006 2.971086 1.339312 0.000000 1.355463 1.222004 2.480857 1.496802 3.637391 2.512353 4.327613 3.894167 2.494523 3.556919 0.000000 3.213967 3.481579 1.466587 2.499096 2.436195 3.752143 3.702785 4.339477 3.098745 3.068551 2.838655 0.000000 5.047982 5.209168 2.164393 3.263636 1.094834 3.936284 2.190047 3.522672 3.210993 2.180158 4.479639 2.568244 0.000000 3.157590 3.517039 3.389065 2.192056 3.806973 1.097897 3.488088 2.171367 2.840893 3.703299 2.760888 4.624414 4.894356 0.000000 2.520979 3.902872 2.668422 2.185370 3.440370 1.098789 3.033124 2.151946 3.463201 4.012549 2.760452 3.918912 4.382534 1.753301 0.000000 4.854276 5.810628 2.653739 3.434431 2.166605 3.037509 1.098122 2.163240 4.014379 3.452536 4.736113 3.844024 2.508481 4.032247 3.099563 0.000000 5.797018 6.150566 3.385160 3.801455 2.183468 3.485081 1.096806 2.169593 3.707014 2.833574 5.288568 4.555042 2.522822 4.239767 4.024367 1.760160 0.000000 4.942426 5.075763 3.587278 3.020594 3.019507 2.160142 2.160601 1.097925 2.916168 2.908359 4.329408 4.971681 3.961169 2.351099 3.010895 3.021738 2.347690 0.000000 4.796057 5.681117 3.708248 3.489238 3.486510 2.181667 2.180938 1.096093 4.053454 4.046449 4.665453 5.169552 4.325648 2.631530 2.350685 2.368741 2.632026 1.750612 0.000000 4.164111 2.752971 3.401987 2.315322 3.361532 3.157190 4.082787 3.704486 1.079504 2.151173 2.862237 3.982519 4.210335 3.119999 4.148027 5.018408 4.546565 3.395634 4.733176 0.000000 5.634251 4.812684 3.394442 3.352383 2.308497 4.075265 3.148261 3.696173 2.155945 1.078920 4.540810 3.930899 2.636047 4.547996 5.015303 4.129948 3.103551 3.388815 4.724470 2.593234 0.000000 2.672950 3.271649 2.120746 2.857983 3.398372 4.043497 4.489456 4.909015 3.742009 3.997948 2.654166 1.094757 3.613939 4.833176 3.989433 4.508423 5.438565 5.619207 5.644826 4.513835 4.914131 0.000000 3.723673 3.275533 2.153862 2.760834 2.739392 4.219241 4.200599 4.803793 2.856724 2.844565 3.001757 1.095580 2.829273 4.949900 4.602451 4.563945 4.918700 5.230609 5.755622 3.559958 3.534997 1.776193 0.000000 4.124834 4.572811 2.108030 3.431334 2.684502 4.507454 3.890392 4.833227 3.953056 3.598207 3.905160 1.096060 2.375378 5.475696 4.587280 3.830626 4.631387 5.522184 5.579198 4.891720 4.322272 1.747133 1.772162 0.000000 0.980870 2.411840 3.781107 3.225185 5.188825 3.738923 5.714291 5.220039 4.432291 5.414845 1.947399 3.861991 5.921309 3.902521 3.401062 5.819929 6.772240 5.844762 5.713420 4.766079 6.434522 3.128227 4.268262 4.761156 0.000000 1.5632125 0.8761440 0.7963775 -9.92438 -9.90052 -9.89488 -9.89371 -9.89022 -9.88711 -9.88647 -1.03912 -0.95365 -0.87724 -0.73232 -0.71163 -0.69624 -0.62485 -0.60684 -0.57434 -0.54725 -0.49318 -0.49154 -0.47478 -0.42303 -0.41863 -0.41268 -0.41257 -0.38643 -0.37410 -0.36965 -0.35372 -0.35291 -0.33973 -0.33344 -0.32587 -0.29938 -0.29406 -0.28574 -0.27676 -0.26775 -0.23326 -0.21754 -0.16930 -0.04863 -0.02557 0.03759 0.09117 0.10820 0.11380 0.12121 0.12223 0.12392 0.12772 0.14173 0.14973 0.15491 0.16429 0.16665 0.18025 0.18320 0.18843 0.20924 0.21439 0.22268 0.22920 0.23159 0.23526 0.24707 0.26356 0.26699 0.28651 0.30010 0.31337 0.32000 0.33157 0.33508 0.35885 0.37023 0.37855 0.38154 0.38899 0.39547 0.40932 0.41654 0.44026 0.46246 0.47822 0.48277 0.49592 0.51048 0.51653 0.52849 0.54115 0.56599 0.59215 0.61051 0.61979 0.64722 0.66790 0.69627 0.71826 0.75155 0.79850 0.81932 0.83321 0.85527 0.86413 0.88768 0.90949 0.91709 0.98216 0.98513 1.00418 1.02268 1.03977 1.08437 1.11787 1.12999 1.14027 1.14714 1.17953 1.19023 1.20402 1.22423 1.26125 1.29128 1.34550 1.46723 1.51208 1.56638 1.65624 1.75949 22.39642 22.48573 22.57053 22.60107 22.62358 22.64268 22.67886 22.70191 22.74077 31.57750 41.47988 41.55570 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 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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 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 1.13229 0.85939 0.95245 0.87328 1.08696 1.23997 1.14965 0.26986 0.47106 0.35332 1.13248 0.85919 0.97482 0.84099 1.22750 1.03559 1.13626 0.32743 0.35309 0.31584 1.15952 0.83061 0.84122 0.81830 0.89187 0.98098 1.11246 0.07128 0.10313 0.29611 1.17430 0.81382 0.73884 0.52197 0.87324 0.88448 0.85187 -0.01374 -0.01246 -0.06063 1.17435 0.81400 0.73615 0.59640 0.82310 0.92174 0.86382 0.00195 0.16201 0.10977 1.17427 0.81414 0.72507 0.62319 0.87206 0.85580 0.94189 0.10707 0.09619 0.24749 1.17428 0.81418 0.72620 0.60634 0.89459 0.84761 0.92298 0.16180 0.05068 0.20523 1.17426 0.81423 0.72316 0.62016 0.85819 0.88660 0.92439 0.08924 0.15627 0.19895 1.17440 0.81399 0.75518 0.49227 0.89218 0.79838 0.92376 0.10210 0.16849 0.17344 1.17442 0.81404 0.75609 0.49024 0.88727 0.81482 0.90451 0.14572 0.19715 0.07290 1.17454 0.81373 0.80943 0.20658 0.94942 0.73760 0.79199 0.15973 0.17100 0.11754 1.17421 0.81425 0.73377 0.70364 0.92169 0.84100 0.94846 0.20893 0.13889 0.20460 0.52228 0.24686 0.51823 0.27233 0.51275 0.23287 0.51588 0.25728 0.51902 0.27981 0.51870 0.26359 0.51862 0.26575 0.51625 0.20718 0.51881 0.23185 0.51737 0.24092 0.51627 0.26407 0.51628 0.25568 0.47955 0.14106 -0.9999 -0.2318 -0.6678 1.2245 -67.0158 -68.0455 -73.4692 -4.0007 -7.1511 -1.6956 2.4943 1.4647 -3.9590 -4.0007 -7.1511 -1.6956 23.2063 -0.3057 12.3451 2.0915 -9.2637 -25.2699 0.7646 2.1537 -3.0043 -2.9195 -1095.9146 -613.0717 -418.4242 -65.2963 -92.5247 -15.9414 1.9259 -1.5490 9.3082 -283.7800 -262.9122 -165.0958 13.9674 2.7602 -10.8267 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:12,8,7,10,6,9,5,11,4,3,1,2/CRV:4.3,6.3,8.3,12.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5s9;s1s2s4;s3;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316033 0.000000 2.961374 3.603364 0.000000 2.429091 2.473578 1.521681 0.000000 4.371197 4.601715 1.514806 2.322537 0.000000 2.960841 3.497317 2.459029 1.573905 2.897793 0.000000 4.850620 5.383194 2.461122 2.918850 1.555915 2.587537 0.000000 4.418794 4.815271 2.935882 2.577317 2.556990 1.552691 1.553786 0.000000 3.797009 2.895505 2.408870 1.542649 2.355033 2.561611 3.174919 2.938032 0.000000 4.702802 4.143956 2.402689 2.349402 1.542658 3.163956 2.550158 2.926132 1.357635 0.000000 1.401022 1.251366 2.559190 1.521367 3.725115 2.528771 4.391922 3.907373 2.555559 3.643312 0.000000 3.252954 3.704077 1.487759 2.521308 2.490700 3.811166 3.786090 4.402607 3.110706 3.092883 2.924375 0.000000 5.118803 5.427186 2.159415 3.300914 1.104051 3.953309 2.205840 3.523259 3.267782 2.237500 4.574429 2.609141 0.000000 3.246737 3.398742 3.439972 2.216390 3.855909 1.107352 3.524504 2.191429 2.913924 3.781754 2.726460 4.673509 4.945502 0.000000 2.621927 3.880950 2.627547 2.161472 3.378848 1.103625 2.976660 2.203145 3.480181 4.004772 2.753412 3.904867 4.300821 1.792621 0.000000 4.881759 5.857512 2.646524 3.412304 2.158165 2.979335 1.105283 2.199529 4.025837 3.479605 4.733640 3.895620 2.508205 3.999537 2.956022 0.000000 5.934136 6.286530 3.439612 3.872687 2.203041 3.524850 1.107220 2.194400 3.786968 2.898703 5.382521 4.635367 2.536465 4.327389 4.000632 1.790241 0.000000 5.044639 4.950782 3.572805 2.962870 2.947851 2.180285 2.180594 1.105586 2.769236 2.759116 4.273295 4.937716 3.913506 2.417426 3.089850 3.085797 2.418099 0.000000 4.990819 5.646568 3.815625 3.517806 3.502343 2.182336 2.193424 1.106333 4.019533 4.010526 4.700047 5.303063 4.358578 2.601732 2.455945 2.455360 2.621701 1.774500 0.000000 4.231454 2.736454 3.432930 2.330512 3.426552 3.203416 4.154400 3.676964 1.091730 2.208147 2.859528 3.968200 4.298029 3.191916 4.175772 5.050740 4.674293 3.273150 4.691581 0.000000 5.768856 4.994785 3.436102 3.417573 2.343941 4.133136 3.187355 3.650397 2.194440 1.093328 4.647687 3.958172 2.700267 4.653083 5.024849 4.173465 3.167221 3.239323 4.668692 2.690203 0.000000 2.627645 3.414550 2.122042 2.823691 3.439526 4.061946 4.558430 4.955566 3.710302 3.999635 2.663182 1.103041 3.656461 4.820161 3.953606 4.547333 5.509622 5.566954 5.774230 4.434279 4.925431 0.000000 3.813137 3.571077 2.192781 2.806805 2.789805 4.290589 4.270719 4.835166 2.861089 2.848189 3.135291 1.114319 2.877742 5.019444 4.614873 4.611916 4.985943 5.144465 5.844475 3.537192 3.533225 1.805578 0.000000 4.135278 4.803376 2.111958 3.455438 2.744028 4.557954 3.980540 4.909704 3.984508 3.643435 3.984781 1.103999 2.421565 5.522984 4.545088 3.896327 4.714091 5.514514 5.731900 4.908157 4.371245 1.781294 1.801271 0.000000 0.996463 2.378752 3.887344 3.288321 5.305489 3.837553 5.837302 5.342610 4.512237 5.520076 1.962475 3.956287 6.028385 3.933255 3.508962 5.875810 6.914278 5.905504 5.888701 4.773727 6.554582 3.165292 4.397315 4.840490 0.000000 1.5223039 0.8394136 0.7681031 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= 145 145 145 146 146 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4716 LenP2D= 16839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.81D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.920420431137 -554.927805198610 -0.007384767473 -555.108161247032 -0.180356048422 -555.020062045936 0.088099201096 -555.179043200610 -0.158981154674 -555.190667468961 -0.011624268351 -555.191028072827 -0.000360603866 -555.191082032722 -0.000053959894 -555.191087796267 -0.000005763545 -555.191089214988 -0.000001418722 -555.191215281793 -0.000126066805 -555.191215691685 -0.000000409892 -555.191215676905 0.000000014781 -555.191215698995 -0.000000022090 -555.191215702611 -0.000000003616 -555.191215702888 -0.000000000277 -555.191215702892 -0.000000000004 -555.191215702891 0.000000000001 -555.191215703 18 5.532915699752e+02 -2.834702090447e+03 9.569427475777e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.93379205e-01 -9.12030673e-02 -2.62727317e-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 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 0.003460721 -0.013091305 -0.026256602 0.032638651 0.012680900 0.030020179 -0.005704869 0.009147496 -0.013023435 0.004579963 -0.011480134 -0.006342817 -0.012958938 -0.005984610 -0.008331884 -0.003838575 -0.014396950 -0.005857533 -0.008211116 -0.003480261 -0.004540614 0.001021538 0.006921121 0.012109808 0.000799267 -0.000713941 0.015892857 -0.008003508 0.006434332 0.006865009 -0.025333973 -0.003274037 -0.006671040 0.006439186 0.003877452 -0.005576351 -0.001148600 0.003595808 -0.006371539 0.002390381 -0.003171615 0.006128734 0.006098229 0.005315632 -0.003679978 0.001408036 0.003934557 -0.005485255 -0.006829262 0.001132818 0.003151466 -0.001896019 -0.000169970 0.005879598 -0.001039593 -0.004274229 -0.003844176 0.007470374 -0.002878410 0.005330876 -0.006902648 0.004763794 0.005486390 0.005622289 -0.003610907 -0.001630652 0.002617439 0.007477888 0.009753422 -0.005215418 0.001040193 -0.002937884 0.012536445 0.000204378 -0.000068578 0.032638651 0.009275233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -555.201737113210 -555.201891732795 -0.000154619585 -555.201890077966 0.000001654829 -555.201893149301 -0.000003071334 -555.202188803551 -0.000295654251 -555.202187746011 0.000001057540 -555.202189428521 -0.000001682510 -555.202189530146 -0.000000101624 -555.202189611850 -0.000000081704 -555.202189612610 -0.000000000760 -555.202189612726 -0.000000000116 -555.202189612740 -0.000000000014 -555.202189612747 -0.000000000008 -555.202189613 13 5.525013135746e+02 -2.809779490714e+03 9.449774730834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.813167 -18.770875 -13.994071 -10.038793 -9.953821 -9.931270 -9.905157 -9.903612 -9.902492 -9.898927 -9.893436 -9.893354 -1.020468 -0.939055 -0.862982 -0.727679 -0.705088 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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 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 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 1.13238 0.85933 0.95530 0.89447 1.06342 1.24369 1.13331 0.27129 0.49175 0.36205 1.13254 0.85914 0.97786 0.85296 1.20699 1.02913 1.13766 0.33167 0.37209 0.31998 1.15960 0.83057 0.84353 0.83402 0.87939 0.96035 1.11130 0.07330 0.11003 0.31039 1.17440 0.81385 0.73399 0.55410 0.85119 0.87188 0.83940 -0.02472 -0.00357 -0.02922 1.17442 0.81401 0.73501 0.61097 0.81167 0.91501 0.85008 0.01433 0.14966 0.11911 1.17432 0.81414 0.72566 0.63915 0.86644 0.84344 0.93787 0.10555 0.09535 0.23866 1.17431 0.81420 0.72537 0.62072 0.89045 0.84330 0.91689 0.15690 0.05573 0.19372 1.17429 0.81424 0.72264 0.63147 0.85109 0.88636 0.91764 0.08490 0.16332 0.18168 1.17446 0.81403 0.75505 0.51507 0.88583 0.78821 0.90744 0.10358 0.17379 0.16635 1.17448 0.81407 0.75470 0.51326 0.88031 0.80462 0.89110 0.13696 0.20322 0.08005 1.17468 0.81374 0.80873 0.27391 0.92957 0.71141 0.78169 0.14914 0.18829 0.09879 1.17427 0.81428 0.73294 0.71155 0.91314 0.82987 0.94070 0.20334 0.13813 0.20568 0.51829 0.25986 0.51351 0.27934 0.50967 0.23882 0.51172 0.26352 0.51386 0.28792 0.51378 0.26756 0.51408 0.27543 0.50989 0.21771 0.51217 0.24579 0.51301 0.24308 0.50866 0.27944 0.51314 0.26372 0.47350 0.14722 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 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 -0.406991 -0.220025 -0.112478 0.218697 -0.194290 -0.440589 -0.391579 -0.427622 -0.283787 -0.252777 0.070042 -0.663913 0.221845 0.207156 0.251510 0.224760 0.198222 0.218667 0.210484 0.272397 0.242044 0.243912 0.211903 0.223136 0.379276 0.00000 -5.05924200e-01 -9.98040223e-03 -2.04115979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2859 -0.0254 -0.5188 1.3869 -67.1111 -68.1419 -74.7062 -2.9370 -6.7915 -1.1750 2.8753 1.8445 -4.7198 -2.9370 -6.7915 -1.1750 21.8937 1.7850 14.1445 2.7427 -4.7732 -24.8281 -1.8791 4.0057 -2.2625 -1.0760 -1131.1014 -624.4024 -438.2328 -46.7812 -93.9830 -5.7062 6.9078 3.8526 16.0830 -292.8818 -279.5022 -170.1277 19.8083 3.5318 -5.5112 0 -555.2021896 3.995E-9 6.718E-5 2.1376959,1.3713611,-3.509057,-2.1835566,-5.0493394,-0.8735776 C01[X(C9H13N1O2)] -0.5059242 -0.0099804 -0.204116 @ -0.000050562 0.000034443 0.000097983 0.000118941 0.000031696 0.000143261 0.000010563 -0.000030246 0.000155348 -0.000052390 0.000032099 -0.000239727 0.000048753 -0.000061260 -0.000166899 0.000031507 0.000001391 0.000027966 -0.000011621 0.000016546 0.000038271 -0.000043156 -0.000037099 -0.000012664 -0.000102941 0.000057168 0.000172790 0.000048082 -0.000005323 0.000123292 -0.000100169 -0.000057509 -0.000279525 0.000002545 -0.000046323 -0.000047096 0.000004094 0.000005137 0.000015341 0.000001563 0.000013226 -0.000017238 -0.000008410 0.000019688 -0.000012973 0.000016819 0.000005732 0.000000760 0.000005402 0.000010148 -0.000003810 0.000014052 0.000015266 -0.000010352 -0.000003313 0.000000299 0.000007673 0.000034072 -0.000009019 -0.000018520 -0.000000798 -0.000000539 0.000003558 0.000010820 0.000002179 0.000005348 0.000006001 -0.000000186 0.000004383 -0.000001588 0.000000918 0.000012862 0.000021732 0.000001566 -0.000000032 154.10179999999997 AuxInfo=1/0/N:12,8,7,10,6,9,5,11,4,3,1,2/CRV:4.3,6.3,8.3,12.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5s9;s1s2s4;s3;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000110739 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,8,7,10,6,9,5,11,4,3,1,2/CRV:4.3,6.3,8.3,12.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5s9;s1s2s4;s3;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1857.inp" -scrdir="/scratch/" chk=000110739-Freq.chk nprocshared=8 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 000110739 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 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 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 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 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| 0.000392 0.000107 0.013508 0.002784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.165591e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.0985387034 146 340 146 45 45 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 25 25 25 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 0 154.10179999999997 AuxInfo=1/0/N:12,8,7,10,6,9,5,11,4,3,1,2/CRV:4.3,6.3,8.3,12.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5s9;s1s2s4;s3;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316032 0.000000 2.961374 3.603363 0.000000 2.429091 2.473578 1.521680 0.000000 4.371197 4.601715 1.514807 2.322537 0.000000 2.960841 3.497317 2.459030 1.573905 2.897793 0.000000 4.850619 5.383194 2.461122 2.918850 1.555914 2.587537 0.000000 4.418795 4.815271 2.935883 2.577317 2.556990 1.552692 1.553786 0.000000 3.797009 2.895505 2.408870 1.542649 2.355033 2.561611 3.174919 2.938032 0.000000 4.702802 4.143956 2.402689 2.349402 1.542658 3.163956 2.550158 2.926133 1.357635 0.000000 1.401022 1.251367 2.559189 1.521367 3.725115 2.528771 4.391922 3.907373 2.555559 3.643311 0.000000 3.252953 3.704076 1.487759 2.521307 2.490701 3.811166 3.786090 4.402607 3.110706 3.092883 2.924374 0.000000 5.118803 5.427186 2.159416 3.300914 1.104051 3.953309 2.205840 3.523259 3.267783 2.237500 4.574429 2.609141 0.000000 3.246736 3.398742 3.439972 2.216390 3.855909 1.107352 3.524504 2.191430 2.913924 3.781754 2.726459 4.673509 4.945502 0.000000 2.621927 3.880950 2.627547 2.161472 3.378847 1.103625 2.976659 2.203146 3.480181 4.004771 2.753413 3.904866 4.300821 1.792622 0.000000 4.881758 5.857512 2.646524 3.412303 2.158165 2.979335 1.105284 2.199529 4.025837 3.479605 4.733640 3.895619 2.508205 3.999537 2.956021 0.000000 5.934136 6.286530 3.439612 3.872686 2.203040 3.524850 1.107221 2.194400 3.786968 2.898703 5.382521 4.635367 2.536465 4.327389 4.000631 1.790241 0.000000 5.044639 4.950782 3.572805 2.962870 2.947850 2.180285 2.180594 1.105586 2.769236 2.759117 4.273295 4.937716 3.913505 2.417426 3.089849 3.085797 2.418099 0.000000 4.990819 5.646568 3.815625 3.517806 3.502342 2.182336 2.193424 1.106332 4.019533 4.010526 4.700046 5.303062 4.358578 2.601732 2.455944 2.455359 2.621700 1.774500 0.000000 4.231453 2.736453 3.432930 2.330512 3.426552 3.203416 4.154399 3.676964 1.091730 2.208147 2.859528 3.968200 4.298029 3.191915 4.175771 5.050740 4.674293 3.273150 4.691581 0.000000 5.768855 4.994785 3.436102 3.417573 2.343941 4.133136 3.187355 3.650397 2.194440 1.093328 4.647687 3.958172 2.700267 4.653084 5.024848 4.173465 3.167221 3.239323 4.668691 2.690203 0.000000 2.627645 3.414549 2.122042 2.823691 3.439527 4.061946 4.558430 4.955567 3.710303 3.999634 2.663182 1.103041 3.656462 4.820161 3.953606 4.547333 5.509622 5.566954 5.774230 4.434279 4.925431 0.000000 3.813136 3.571077 2.192781 2.806805 2.789806 4.290589 4.270719 4.835166 2.861089 2.848189 3.135291 1.114319 2.877742 5.019444 4.614873 4.611916 4.985943 5.144465 5.844474 3.537192 3.533226 1.805577 0.000000 4.135278 4.803376 2.111958 3.455437 2.744028 4.557955 3.980540 4.909704 3.984508 3.643435 3.984781 1.103999 2.421565 5.522984 4.545088 3.896327 4.714091 5.514514 5.731900 4.908156 4.371245 1.781294 1.801271 0.000000 0.996463 2.378752 3.887344 3.288320 5.305489 3.837552 5.837301 5.342610 4.512237 5.520076 1.962475 3.956287 6.028385 3.933254 3.508962 5.875810 6.914277 5.905504 5.888700 4.773727 6.554582 3.165292 4.397315 4.840491 0.000000 C9H13NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,8,7,10,6,9,5,11,4,3,1,2/CRV:4.3,6.3,8.3,12.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5s9;s1s2s4;s3;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5223040 0.8394137 0.7681031 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= 4851 NPrTT= 24601 LenC2= 4716 LenP2D= 16839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.81D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.939453229809 -554.919252382264 0.020200847544 -555.103314491110 -0.184062108845 -554.977525404142 0.125789086968 -555.176034945638 -0.198509541496 -555.201511447396 -0.025476501758 -555.202077530446 -0.000566083050 -555.202182877599 -0.000105347153 -555.202197179786 -0.000014302187 -555.202199825499 -0.000002645713 -555.202156438242 0.000043387257 -555.202156590599 -0.000000152358 -555.202156580112 0.000000010487 -555.202156605087 -0.000000024975 -555.202156610605 -0.000000005517 -555.202156610724 -0.000000000119 -555.202156610748 -0.000000000024 -555.202156610750 -0.000000000002 -555.202156611 18 5.525014056583e+02 -2.809779584081e+03 9.449774831089e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255570. IVT= 84836 IEndB= 84836 NGot= 2818572288 MDV= 2760904907 LenX= 2760904907 LenY= 2760883150 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178121. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 1.39D+02 6.15D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 4.65D+01 2.34D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 1.35D-01 4.90D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 5.78D-05 8.99D-04. 41 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 6.07D-09 6.72D-06. 4 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 3.24D-13 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 345 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.922 -3.715 93.135 1.579 0.599 94.245 195.475 -19.608 149.186 14.028 1.159 182.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT785.100S Wed Aug 9 20:25:27 2017 -18.81317 -18.77088 -13.99406 -10.03880 -9.95382 -9.93126 -9.90516 -9.90360 -9.90249 -9.89894 -9.89344 -9.89335 -1.02047 -0.93906 -0.86297 -0.72768 -0.70509 -0.69133 -0.62012 -0.59964 -0.56829 -0.54177 -0.49091 -0.48679 -0.46781 -0.41873 -0.41646 -0.41049 -0.40755 -0.38260 -0.37139 -0.36622 -0.35713 -0.35349 -0.34052 -0.33769 -0.32287 -0.29392 -0.29221 -0.28619 -0.27768 -0.27540 -0.23527 -0.21889 -0.17198 -0.06082 -0.03239 0.03367 0.08561 0.10112 0.10927 0.11307 0.11834 0.12089 0.12199 0.13658 0.14017 0.14586 0.14992 0.16084 0.17339 0.17607 0.18411 0.19515 0.20100 0.20493 0.21294 0.21829 0.22366 0.24329 0.25107 0.25990 0.28015 0.29346 0.30536 0.30627 0.32234 0.33316 0.35050 0.35973 0.36447 0.37231 0.38256 0.38990 0.40571 0.40909 0.43387 0.45136 0.46384 0.47088 0.48639 0.49736 0.51015 0.51880 0.52746 0.55491 0.57300 0.60377 0.62929 0.63248 0.66722 0.68115 0.70354 0.73818 0.79296 0.80953 0.82959 0.84633 0.86492 0.87942 0.89666 0.91200 0.96288 0.97426 0.99823 1.01755 1.03807 1.07318 1.11297 1.12212 1.13678 1.13905 1.16407 1.18279 1.19898 1.20333 1.23511 1.27330 1.33153 1.44006 1.48315 1.55720 1.62752 1.74820 22.38717 22.47617 22.55859 22.59117 22.61252 22.63441 22.67003 22.68336 22.71737 31.56734 41.46821 41.54502 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 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 -0.406958 -0.219977 -0.112473 0.218486 -0.193687 -0.440489 -0.391698 -0.427822 -0.283794 -0.252857 0.069862 -0.664080 0.221783 0.207195 0.251517 0.224756 0.198218 0.218756 0.210517 0.272420 0.242039 0.243940 0.211903 0.223157 0.379286 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 -0.027671 -0.219977 -0.112473 0.218486 0.028096 0.018223 0.031276 0.001451 -0.011374 -0.010819 0.069862 0.014920 0.00000 -5.00014173e-01 1.43815831e-02 -2.18130898e-01 1.15921734e+02 -3.71544394e+00 9.31350325e+01 1.57946345e+00 5.99024069e-01 9.42450491e+01 -16.9701 -0.0005 -0.0001 0.0006 4.0529 16.6281 35.1359 138.3077 164.8138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9422 138.2761 164.8125 194.4642 235.0645 253.4243 280.5565 319.6228 339.9056 365.1251 412.6959 439.8411 477.7667 572.5519 600.6754 609.9891 630.8266 688.9900 712.9891 745.1360 768.1635 805.8885 835.3954 861.5443 899.6312 920.7917 932.9393 961.3457 989.3320 1004.3785 1031.9523 1054.3051 1086.7969 1100.4700 1102.7617 1121.1815 1137.1570 1158.6413 1194.8555 1211.5118 1242.4391 1263.2283 1284.3922 1295.5818 1314.2339 1329.2797 1336.1641 1350.6533 1417.9102 1447.4874 1454.1719 1471.6069 1474.5915 1478.2191 1599.3216 1646.2090 2913.5527 2988.7772 2994.6964 3006.6589 3040.0426 3042.5740 3043.6147 3062.8651 3080.0332 3091.2258 3162.3016 3199.2353 3501.4334 9.7922 3.5480 3.9120 3.0712 1.2083 2.4569 2.0796 3.5889 2.4791 2.4533 4.0602 3.8160 4.3430 1.7442 2.4333 1.6987 3.9399 4.1863 4.2379 1.4953 2.8352 3.1717 1.9409 2.5935 1.9449 2.4212 1.5866 1.9393 3.6147 3.0363 2.0424 1.6731 1.8115 1.7141 2.1698 1.6855 1.5597 1.9872 1.6696 1.7604 1.3117 1.4192 1.5923 1.4404 1.9342 1.6959 1.4888 1.3491 1.1582 1.0865 1.0852 1.0463 1.0834 1.0492 6.6575 9.1691 1.0489 1.0600 1.0611 1.0626 1.0876 1.0857 1.0980 1.1022 1.1008 1.1003 1.0884 1.1081 1.0639 0.0070 0.0400 0.0626 0.0684 0.0393 0.0930 0.0964 0.2160 0.1688 0.1927 0.4074 0.4350 0.5841 0.3369 0.5173 0.3724 0.9238 1.1709 1.2693 0.4892 0.9857 1.2136 0.7980 1.1342 0.9274 1.2095 0.8136 1.0560 2.0845 1.8047 1.2815 1.0957 1.2606 1.2230 1.5547 1.2483 1.1883 1.5717 1.4044 1.5223 1.1930 1.3343 1.5476 1.4245 1.9683 1.7656 1.5660 1.4501 1.3719 1.3412 1.3521 1.3350 1.3880 1.3508 10.0331 14.6402 5.2459 5.5789 5.6068 5.6597 5.9223 5.9219 5.9930 6.0922 6.1528 6.1949 6.4128 6.6823 7.6848 0.7846 1.4035 0.1768 2.1946 0.1579 1.0098 1.2539 7.3208 4.3540 0.6022 4.7820 1.8125 1.0308 52.3323 4.2018 36.4389 41.2805 20.1202 59.4935 49.1036 3.9817 1.3850 5.6349 5.0362 7.4946 14.2845 1.0669 19.0786 38.5765 96.9070 2.0979 111.5394 6.8101 9.6933 1.1871 13.9319 20.3131 9.4747 5.4169 0.1398 1.4148 2.4740 7.5194 5.1639 25.0626 4.0426 1.8978 0.8600 3.7305 9.8158 5.1662 14.4651 10.4684 6.4722 2.5576 213.7671 80.9341 6.3349 57.3041 62.2202 28.4519 38.9376 20.6072 23.7113 34.3616 22.9204 5.5150 9.3639 22.4380 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 -0.05 -0.44 0.04 0.04 0.56 -0.09 0.02 0.02 0.05 -0.01 -0.06 0.00 0.02 0.02 0.05 -0.03 -0.01 -0.09 0.00 0.07 -0.04 -0.04 0.02 -0.12 -0.01 -0.12 0.01 0.00 -0.09 0.05 0.00 0.03 -0.02 0.06 -0.01 0.15 0.04 0.05 0.11 -0.07 -0.06 -0.14 -0.02 0.04 -0.09 0.01 0.14 -0.03 -0.01 0.07 -0.04 -0.06 -0.04 -0.13 -0.05 0.07 -0.18 -0.03 -0.18 0.00 0.01 -0.12 0.06 0.07 -0.01 0.17 0.06 -0.08 0.18 0.10 0.05 0.18 -0.04 -0.27 0.00 0.15 0.07 0.08 -0.10 0.07 0.10 -0.05 -0.04 -0.02 -0.01 -0.06 -0.06 0.01 0.03 0.09 -0.04 -0.01 -0.13 -0.08 0.07 0.13 -0.04 0.02 -0.05 0.05 -0.10 -0.02 0.09 -0.02 0.06 0.00 0.01 0.03 0.01 -0.08 -0.22 0.03 0.05 0.13 -0.04 -0.07 -0.22 -0.09 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