Gaussian 09 GINC-KIMIK2022 CBGUSER 000104077 EM64L-G09RevD.01 29-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:5,6,13,11,12,8,9,4,10,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s2;s8;s9;s11s12;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19905.inp" -scrdir="/scratch/" chk=000104077.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 000104077 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 10 3 10 22 4 5 6 7 14 15 16 17 18 19 20 21 8 9 11 23 12 24 25 13 26 13 27 28 1.2242 1.4534 1.3723 1.0161 1.552 1.538 1.536 1.512 1.1002 1.0973 1.0965 1.0965 1.0944 1.0954 1.0968 1.0953 1.3848 1.3848 1.3949 1.0849 1.3949 1.0861 1.1026 1.3946 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 2 2 2 4 4 5 3 3 3 7 7 14 3 3 3 16 16 17 3 3 3 19 19 20 4 4 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 22 22 4 5 6 5 6 6 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 9 9 11 23 23 12 24 24 2 25 25 13 26 26 13 27 27 12 28 28 123.0304 118.7594 118.2085 110.6163 108.0491 109.2352 108.4528 111.7921 108.5977 115.9321 108.6705 111.4749 107.921 108.3362 103.7556 111.2106 110.7164 113.0122 107.5231 107.365 106.7401 111.4059 110.837 111.9193 107.659 108.3797 106.4128 119.2556 119.2675 121.4769 119.2579 121.6721 119.0638 119.2557 121.3895 119.3545 128.2337 121.2927 110.4735 120.0047 120.0028 119.9922 119.9975 120.0036 119.9989 120.0073 119.9966 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 22 22 22 3 3 22 22 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 14 14 15 15 4 4 9 9 4 4 8 8 7 7 23 23 7 7 24 24 8 8 26 26 9 9 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 3 3 3 3 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 5 6 4 5 6 1 25 1 25 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 9 8 9 8 9 11 23 11 23 12 24 12 24 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 58.5726 -60.0002 -177.9672 -120.9464 120.4808 2.5138 -0.0079 -179.883 179.5136 -0.3615 61.6746 -176.6251 -62.8814 -179.9984 -58.2981 55.4457 -60.2962 61.4041 175.1479 -53.8415 -173.3181 66.9993 -173.7846 66.7388 -52.9437 64.5334 -54.9432 -174.6258 -177.0438 63.0995 -55.523 -54.2831 -174.1397 67.2377 65.3339 -54.5228 -173.1453 -89.9797 90.0018 147.9219 -32.0967 36.1784 -143.8402 179.9936 -0.9276 0.0126 179.0914 -179.9846 0.1997 -0.0036 -179.8193 -0.0143 179.7941 -179.1175 0.691 -0.0036 -179.9425 179.8159 -0.123 0.0074 179.9418 -179.8011 0.1334 0.0016 -179.9328 179.9406 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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= 5610 LenP2D= 19432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.54D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00289 0.00369 0.00563 0.00719 0.01329 0.01607 0.02041 0.02156 0.02156 0.02158 0.02162 0.02185 0.02219 0.02258 0.02307 0.04267 0.04965 0.05206 0.05416 0.05489 0.05608 0.05623 0.05657 0.06563 0.07851 0.09242 0.13099 0.14701 0.15387 0.15566 0.15973 0.15991 0.15993 0.15998 0.15999 0.15999 0.16000 0.16001 0.16033 0.16110 0.16201 0.17401 0.21952 0.21993 0.22049 0.22345 0.22915 0.23892 0.25955 0.26865 0.29058 0.30246 0.31714 0.33381 0.33687 0.34005 0.34044 0.34072 0.34134 0.34241 0.34288 0.34566 0.35215 0.35265 0.35266 0.35400 0.35424 0.38941 0.42353 0.42937 0.44964 0.46380 0.46503 0.48059 0.49394 0.50305 0.85439 RFO step: Lambda=-9.58005453D-08. 1 2 3 0.00109126 0.00000220 0.00000000 0.00000209 0.00000064 0.00000064 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 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 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 2.39305 2.82669 2.59994 1.93349 2.97873 2.93217 2.92129 2.87217 2.09221 2.08733 2.08781 2.08868 2.08324 2.08561 2.09041 2.08822 2.68466 2.68421 2.67068 2.07194 2.67108 2.07390 2.10954 2.67287 2.07144 2.67247 2.07143 2.07095 2.19904 2.04068 2.04128 1.93223 1.91000 1.85968 1.89467 1.94530 1.92183 2.01828 1.85416 1.86403 1.92279 1.92044 1.87797 1.92862 1.92020 1.92823 1.89096 1.89605 1.89903 1.91921 1.93033 1.94750 1.88071 1.88269 1.90153 2.10293 2.11771 2.06253 2.11069 2.07925 2.09306 2.11361 2.08294 2.08654 2.19673 2.13402 1.95243 2.09878 2.09074 2.09361 2.09588 2.09251 2.09475 2.08474 2.09958 2.09878 1.03800 -1.04968 -3.12715 -2.03014 2.16537 0.08790 0.00517 -3.13199 3.07329 -0.06387 0.99791 3.13686 -1.14551 3.09478 -1.04947 0.95136 -1.06879 1.07016 3.07098 -1.04795 -3.13525 1.05086 3.12460 1.03730 -1.05977 0.99065 -1.09665 3.08946 3.12271 1.04765 -1.07208 -1.05078 -3.12584 1.03761 1.05297 -1.02209 3.14137 -1.58280 1.56411 2.59828 -0.53799 0.53049 -2.60578 3.13096 -0.03168 -0.01579 3.10476 -3.13158 0.02498 0.01521 -3.11142 0.00456 3.13464 -3.11582 0.01427 -0.00337 -3.13568 3.12323 -0.00908 0.00764 3.13579 -3.12243 0.00572 -0.00822 -3.13638 3.12407 -0.00408 0.00003 0.00001 0.00007 0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00015 -0.00014 -0.00006 0.00002 0.00003 0.00001 0.00005 0.00002 0.00001 0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00005 -0.00004 0.00006 -0.00004 -0.00009 0.00008 -0.00001 0.00000 -0.00013 0.00006 -0.00002 0.00003 0.00000 0.00008 0.00000 0.00000 -0.00010 0.00002 0.00003 0.00005 -0.00007 0.00004 -0.00002 0.00005 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00004 -0.00007 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00024 0.00013 0.00021 0.00149 0.00138 0.00145 0.00042 0.00046 -0.00082 -0.00079 -0.00120 -0.00121 -0.00110 -0.00116 -0.00116 -0.00106 -0.00112 -0.00113 -0.00102 0.00036 0.00033 0.00033 0.00026 0.00023 0.00023 0.00023 0.00020 0.00020 -0.00015 -0.00020 -0.00021 -0.00014 -0.00018 -0.00020 -0.00006 -0.00010 -0.00012 -0.00034 -0.00044 -0.00036 -0.00045 -0.00047 -0.00056 -0.00009 -0.00025 0.00000 -0.00016 0.00010 0.00000 0.00001 -0.00009 0.00001 -0.00013 0.00017 0.00003 -0.00002 -0.00007 0.00008 0.00003 -0.00002 -0.00005 0.00012 0.00009 0.00002 0.00005 0.00007 0.00010 0.00004 0.00007 0.00011 0.00005 0.00010 -0.00005 0.00009 -0.00003 -0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00006 -0.00003 0.00004 0.00002 0.00004 -0.00003 0.00005 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00008 -0.00002 -0.00013 -0.00017 0.00010 0.00006 -0.00001 0.00014 -0.00011 0.00001 0.00016 -0.00027 0.00011 -0.00018 0.00019 -0.00008 -0.00009 -0.00002 0.00003 -0.00009 0.00026 0.00007 -0.00005 0.00004 0.00008 -0.00012 -0.00002 -0.00009 0.00017 -0.00008 0.00006 -0.00010 0.00005 0.00003 -0.00005 0.00001 -0.00007 0.00014 -0.00007 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00017 0.00022 0.00027 0.00397 0.00403 0.00408 0.00118 0.00089 -0.00262 -0.00292 0.00075 0.00101 0.00117 0.00076 0.00102 0.00118 0.00070 0.00096 0.00113 -0.00112 -0.00105 -0.00130 -0.00096 -0.00089 -0.00114 -0.00106 -0.00099 -0.00124 0.00036 0.00025 0.00029 0.00027 0.00016 0.00020 0.00027 0.00016 0.00020 0.00052 0.00059 0.00022 0.00029 0.00003 0.00010 -0.00009 0.00013 -0.00016 0.00006 0.00004 0.00024 0.00011 0.00031 0.00008 0.00016 -0.00015 -0.00007 0.00003 0.00007 -0.00017 -0.00014 0.00006 -0.00003 -0.00002 -0.00011 -0.00012 -0.00002 -0.00015 -0.00006 0.00006 0.00006 0.00013 0.00008 0.00011 -0.00020 -0.00005 -0.00009 0.00001 0.00006 -0.00002 0.00009 0.00001 0.00006 0.00002 0.00005 0.00004 0.00004 -0.00004 0.00006 -0.00004 0.00003 0.00007 -0.00001 0.00002 0.00001 0.00002 0.00003 -0.00006 -0.00008 -0.00017 -0.00011 0.00006 -0.00003 0.00007 0.00012 -0.00012 -0.00012 0.00022 -0.00029 0.00013 -0.00018 0.00026 -0.00007 -0.00010 -0.00012 0.00005 -0.00006 0.00031 0.00000 -0.00001 0.00002 0.00013 -0.00012 -0.00002 -0.00012 0.00018 -0.00006 0.00006 -0.00008 0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00018 -0.00014 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00041 0.00036 0.00048 0.00546 0.00541 0.00553 0.00161 0.00135 -0.00344 -0.00370 -0.00046 -0.00019 0.00007 -0.00041 -0.00014 0.00013 -0.00043 -0.00016 0.00010 -0.00076 -0.00072 -0.00096 -0.00070 -0.00066 -0.00091 -0.00083 -0.00079 -0.00103 0.00021 0.00005 0.00008 0.00013 -0.00003 0.00000 0.00021 0.00006 0.00008 0.00017 0.00015 -0.00014 -0.00016 -0.00043 -0.00046 -0.00019 -0.00012 -0.00017 -0.00010 0.00013 0.00024 0.00011 0.00022 0.00009 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00010 -0.00011 0.00004 -0.00008 0.00010 -0.00003 -0.00009 0.00003 -0.00008 0.00005 2.39311 2.82675 2.60007 1.93356 2.97884 2.93197 2.92124 2.87208 2.09222 2.08739 2.08779 2.08878 2.08325 2.08567 2.09043 2.08827 2.68470 2.68425 2.67064 2.07200 2.67104 2.07393 2.10960 2.67287 2.07145 2.67247 2.07145 2.07099 2.19898 2.04060 2.04111 1.93212 1.91006 1.85965 1.89474 1.94542 1.92171 2.01816 1.85438 1.86374 1.92292 1.92026 1.87823 1.92854 1.92010 1.92810 1.89101 1.89599 1.89934 1.91921 1.93032 1.94753 1.88084 1.88258 1.90151 2.10281 2.11788 2.06248 2.11075 2.07916 2.09308 2.11362 2.08291 2.08656 2.19669 2.13420 1.95229 2.09874 2.09075 2.09364 2.09588 2.09250 2.09477 2.08477 2.09957 2.09877 1.03841 -1.04932 -3.12667 -2.02468 2.17077 0.09343 0.00678 -3.13064 3.06985 -0.06757 0.99746 3.13666 -1.14543 3.09437 -1.04961 0.95148 -1.06922 1.06999 3.07108 -1.04871 -3.13596 1.04990 3.12390 1.03664 -1.06068 0.98982 -1.09744 3.08843 3.12292 1.04770 -1.07200 -1.05066 -3.12587 1.03761 1.05319 -1.02203 3.14145 -1.58263 1.56426 2.59814 -0.53815 0.53006 -2.60624 3.13077 -0.03180 -0.01595 3.10466 -3.13144 0.02522 0.01533 -3.11120 0.00465 3.13468 -3.11580 0.01423 -0.00336 -3.13568 3.12313 -0.00919 0.00768 3.13571 -3.12233 0.00570 -0.00832 -3.13635 3.12400 -0.00404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.009705 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.727778e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 10 3 10 22 4 5 6 7 14 15 16 17 18 19 20 21 8 9 11 23 12 24 25 13 26 13 27 28 1.2663 1.4958 1.3758 1.0232 1.5763 1.5516 1.5459 1.5199 1.1072 1.1046 1.1048 1.1053 1.1024 1.1037 1.1062 1.105 1.4207 1.4204 1.4133 1.0964 1.4135 1.0975 1.1163 1.4144 1.0962 1.4142 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 10 2 2 2 4 4 5 3 3 3 7 7 14 3 3 3 16 16 17 3 3 3 19 19 20 4 4 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 22 22 4 5 6 5 6 6 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 9 9 11 23 23 12 24 24 2 25 25 13 26 26 13 27 27 12 28 28 125.996 116.9223 116.9566 110.7087 109.435 106.5517 108.5568 111.4572 110.1127 115.6389 106.2357 106.8012 110.1677 110.0333 107.5998 110.5016 110.0191 110.4792 108.3437 108.6356 108.8061 109.9625 110.6 111.5838 107.7566 107.8704 108.9498 120.4892 121.3358 118.1743 120.9337 119.1321 119.9233 121.101 119.3434 119.5501 125.8632 122.2703 111.8661 120.2512 119.7907 119.9549 120.0851 119.8923 120.0205 119.4471 120.2973 120.2511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 22 22 22 3 3 22 22 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 14 14 15 15 4 4 9 9 4 4 8 8 7 7 23 23 7 7 24 24 8 8 26 26 9 9 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 3 3 3 3 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 5 6 4 5 6 1 25 1 25 7 14 15 7 14 15 7 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 9 8 9 8 9 11 23 11 23 12 24 12 24 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 59.4732 -60.1421 -179.1723 -116.3184 124.0663 5.0361 0.2963 -179.4497 176.0867 -3.6594 57.1763 179.7286 -65.6327 177.3177 -60.1299 54.5087 -61.237 61.3154 175.954 -60.043 -179.6364 60.2101 179.0266 59.4332 -60.7203 56.76 -62.8334 177.013 178.9182 60.026 -61.4256 -60.2054 -179.0976 59.4508 60.3309 -58.5613 179.9871 -90.6877 89.617 148.8706 -30.8247 30.3949 -149.3003 179.3906 -1.8154 -0.9046 177.8894 -179.4262 1.431 0.8717 -178.2711 0.2611 179.6019 -178.5234 0.8174 -0.1932 -179.6611 178.9478 -0.5201 0.4377 179.6674 -178.902 0.3278 -0.471 -179.7012 178.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:5,6,13,11,12,8,9,4,10,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s2;s8;s9;s11s12;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336915 0.000000 2.933382 1.453378 0.000000 3.080642 2.471752 1.552022 0.000000 3.052218 2.421320 1.537977 2.507032 0.000000 4.414640 2.437687 1.535953 2.556926 2.496252 0.000000 3.894524 3.060994 2.597586 1.512028 3.903236 3.115877 0.000000 3.726555 3.297654 3.410130 2.500067 4.709670 4.130384 1.384771 0.000000 5.235578 4.082156 3.410509 2.500250 4.709990 3.328208 1.384807 2.416173 0.000000 1.224216 1.372269 2.483886 3.040010 2.991773 3.753862 3.644419 3.474516 4.897847 0.000000 5.006682 4.452452 4.644797 3.781853 6.031610 5.091930 2.398214 1.394894 2.789828 4.662793 0.000000 6.212040 5.060876 4.645021 3.781976 6.031828 4.465915 2.398230 2.789807 1.394907 5.801425 2.415942 0.000000 6.116810 5.214542 5.152331 4.281129 6.593914 5.231563 2.769101 2.415853 2.416065 5.703621 1.394627 1.394960 0.000000 3.951025 3.406499 2.170788 1.100156 2.708053 2.796450 2.126096 3.329524 2.607903 4.037608 4.481347 3.974738 4.736925 0.000000 2.448304 2.775870 2.204514 1.097331 2.727179 3.514170 2.129390 2.633269 3.316414 2.822255 3.993660 4.473666 4.742136 1.728754 0.000000 3.479761 2.641179 2.188160 3.477056 1.096529 2.786191 4.757047 5.478908 5.527878 3.222644 6.758985 6.798684 7.333743 3.747283 3.723996 0.000000 4.000415 3.379785 2.181945 2.805207 1.096531 2.700297 4.221698 5.243549 4.790007 4.039332 6.528410 6.170067 6.921448 2.553190 3.133943 1.768843 0.000000 2.454556 2.770210 2.208880 2.726172 1.094424 3.476227 4.174443 4.785093 5.175357 2.818580 6.169245 6.476596 6.897984 2.990122 2.487093 1.765355 1.758254 0.000000 5.106209 3.398324 2.187987 2.776815 2.794778 1.095434 3.391844 4.622747 3.304177 4.629707 5.550903 4.512286 5.505254 2.569374 3.776175 3.222076 2.548423 3.779554 0.000000 4.798755 2.728448 2.181847 3.511073 2.698325 1.096755 4.148644 5.041780 4.388098 4.031694 5.988912 5.449987 6.165026 3.768756 4.354882 2.535997 2.956825 3.746673 1.769676 0.000000 4.823064 2.685306 2.194253 2.886437 3.468289 1.095266 2.880755 3.767934 2.872518 4.017574 4.484363 3.763398 4.482409 3.264053 3.899118 3.760459 3.749454 4.355049 1.776571 1.755367 0.000000 3.203389 1.016115 2.136790 3.229282 3.178639 2.511876 3.503109 3.658890 4.322755 2.057622 4.585868 5.131010 5.243878 4.129949 3.690507 3.165248 4.073482 3.685127 3.592508 2.579351 2.467584 0.000000 2.928849 3.080192 3.480684 2.722350 4.588454 4.508500 2.161564 1.084937 3.405471 2.827622 2.143165 3.874568 3.392530 3.681727 2.473509 5.306157 5.271776 4.456731 5.114360 5.309228 4.309756 3.565579 0.000000 5.714626 4.442880 3.472039 2.718097 4.580721 3.093757 2.159605 3.404694 1.086050 5.402540 3.875825 2.147220 3.395873 2.427961 3.654627 5.386348 4.427515 5.170462 2.727291 4.132992 2.808878 4.698227 4.311088 0.000000 2.028970 2.038963 3.401811 4.022248 3.966725 4.459671 4.374478 3.953085 5.583266 1.102620 4.929228 6.311963 6.033359 5.061457 3.843892 3.999521 5.040586 3.836679 5.437244 4.599527 4.556930 2.242464 3.244149 6.178916 0.000000 5.326314 5.027889 5.446562 4.652700 6.791641 5.994554 3.384420 2.154226 3.875988 5.008881 1.086163 3.400184 2.153873 5.427727 4.699320 7.469839 7.382179 6.831126 6.540611 6.823917 5.380788 5.115998 2.465103 4.961977 5.084032 0.000000 7.240014 5.963591 5.446287 4.652845 6.791558 5.028135 3.384397 3.875911 2.154198 6.802416 3.400124 1.086105 2.154195 4.673652 5.414337 7.532967 6.811712 7.319457 4.917513 5.965437 4.285429 5.964955 4.960654 2.470421 7.313145 4.297025 0.000000 7.094373 6.194622 6.205026 5.367237 7.664698 6.203876 3.855209 3.400081 3.400285 6.653736 2.153875 2.154168 1.086109 5.801067 5.806507 8.378248 7.993420 7.974868 6.470985 7.096358 5.376813 6.137111 4.286957 4.291030 6.882271 2.480580 2.480984 0.000000 1.4019682 0.5582193 0.4553286 -9.89852 -9.89746 -9.89701 -9.89525 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1.03324 1.05541 1.08317 1.10123 1.11313 1.12852 1.14643 1.16300 1.17355 1.18933 1.20337 1.26722 1.28022 1.30228 1.34826 1.43221 1.44712 1.51689 1.72038 22.33157 22.43035 22.51679 22.56813 22.57656 22.63941 22.65000 22.67055 22.69940 22.71015 22.81806 31.48508 41.54810 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13245 0.85926 0.96979 0.85020 1.03697 1.26987 1.09960 0.37599 0.41656 0.23600 1.15917 0.83111 0.82841 0.69919 1.14975 0.98966 0.98141 0.46132 0.08834 0.15697 1.17440 0.81406 0.74053 0.43484 0.89641 0.81117 0.84409 0.00429 -0.04333 -0.03073 1.17421 0.81407 0.71842 0.71356 0.86827 0.94609 0.88391 0.07154 0.27031 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-80.1969 -76.8089 -76.8623 6.0293 4.1833 -5.3026 -2.2409 1.1471 1.0938 6.0293 4.1833 -5.3026 -48.7046 -4.2595 6.2390 -24.2577 11.9815 22.1377 8.9958 -4.2345 6.6867 -7.3597 -2239.4172 -842.7234 -291.2459 10.9995 -4.6089 4.7607 -28.6627 23.9347 0.1638 -534.7295 -446.6652 -194.8448 -28.9298 20.7308 -8.0864 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:5,6,13,11,12,8,9,4,10,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s2;s8;s9;s11s12;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353289 0.000000 3.002500 1.495819 0.000000 3.189477 2.527776 1.576276 0.000000 3.163301 2.487889 1.551636 2.539479 0.000000 4.466722 2.438179 1.545881 2.580144 2.539086 0.000000 3.915888 3.064352 2.620684 1.519888 3.938085 3.144366 0.000000 3.706725 3.333754 3.478849 2.553320 4.773520 4.205474 1.420663 0.000000 5.299614 4.099483 3.480755 2.563810 4.816538 3.391275 1.420422 2.437509 0.000000 1.266349 1.375828 2.559190 3.152106 3.116853 3.777231 3.661202 3.478503 4.925847 0.000000 4.966031 4.475500 4.727682 3.857020 6.114431 5.183593 2.465717 1.413261 2.818154 4.629316 0.000000 6.249137 5.074343 4.730530 3.865447 6.149288 4.548136 2.467732 2.821701 1.413477 5.799590 2.442814 0.000000 6.114296 5.233678 5.248359 4.375969 6.706555 5.330347 2.856129 2.451939 2.449897 5.678733 1.414423 1.414209 0.000000 4.100448 3.448677 2.164785 1.107151 2.720077 2.782215 2.167061 3.410864 2.712496 4.163151 4.593845 4.102245 4.875586 0.000000 2.522036 2.780859 2.170542 1.104568 2.680445 3.504278 2.163410 2.691394 3.415782 2.905616 4.082163 4.594380 4.865004 1.784767 0.000000 3.662339 2.745606 2.197500 3.514390 1.104822 2.762775 4.792460 5.572397 5.600071 3.408776 6.861092 6.884774 7.438012 3.729900 3.711595 0.000000 4.077366 3.448453 2.191674 2.765151 1.105284 2.805086 4.214522 5.258366 4.885521 4.147844 6.577763 6.284102 7.019560 2.480778 3.005329 1.791902 0.000000 2.495273 2.745586 2.195402 2.781837 1.102405 3.501914 4.201817 4.802173 5.292827 2.857568 6.200843 6.589975 6.980051 3.093764 2.459611 1.792853 1.795143 0.000000 5.181283 3.409267 2.184667 2.821762 2.781327 1.103657 3.492007 4.761331 3.479288 4.676850 5.728816 4.716514 5.714799 2.570021 3.790787 3.099587 2.592673 3.804109 0.000000 4.821736 2.686988 2.194711 3.545522 2.777673 1.106197 4.161277 5.083974 4.434703 4.006208 6.034421 5.498807 6.216866 3.784894 4.343099 2.541239 3.156632 3.779652 1.785048 0.000000 4.857544 2.712872 2.206278 2.841027 3.514680 1.105038 2.825039 3.793280 2.792920 4.039293 4.525824 3.727540 4.501519 3.164738 3.848637 3.789730 3.818790 4.368077 1.785403 1.799638 0.000000 3.227509 1.023157 2.161077 3.245241 3.255176 2.468264 3.454113 3.661713 4.250971 2.053291 4.562689 5.050399 5.186146 4.120668 3.680117 3.287286 4.162209 3.676448 3.560199 2.491691 2.463915 0.000000 2.873998 3.139997 3.535477 2.748447 4.618766 4.577708 2.176470 1.096421 3.431164 2.853891 2.178389 3.917860 3.443960 3.727659 2.476704 5.398327 5.234942 4.416236 5.219398 5.351028 4.361185 3.631183 0.000000 5.815430 4.470911 3.540053 2.769923 4.699757 3.152689 2.179410 3.433683 1.097459 5.459153 3.915446 2.175414 3.440937 2.512728 3.747324 5.450058 4.549816 5.324502 2.904768 4.197243 2.697703 4.633412 4.339786 0.000000 2.087903 2.069564 3.489715 4.141748 4.108947 4.476888 4.392925 3.964474 5.581812 1.116318 4.876570 6.266519 5.966103 5.187963 3.949855 4.213335 5.173613 3.890197 5.477002 4.553312 4.583466 2.259659 3.319473 6.204511 0.000000 5.252082 5.059373 5.533884 4.729119 6.868310 6.097054 3.454639 2.176743 3.914230 4.962078 1.096157 3.437594 2.179556 5.540228 4.779225 7.581456 7.420630 6.837779 6.722275 6.875895 5.455209 5.121646 2.504844 5.011449 5.022819 0.000000 7.292184 5.979796 5.537045 4.740616 6.922304 5.114365 3.456715 3.917786 2.178031 6.806119 3.438080 1.096156 2.180069 4.804355 5.544560 7.618234 6.952027 7.456269 5.134421 6.022320 4.245526 5.878532 5.013847 2.501038 7.264343 4.346285 0.000000 7.083803 6.216410 6.310293 5.471865 7.786185 6.314090 3.952025 3.445943 3.444211 6.619707 2.183017 2.182330 1.095900 5.951351 5.939770 8.490298 8.105638 8.060790 6.697395 7.154614 5.415208 6.081895 4.350123 4.346589 6.796641 2.514629 2.514735 0.000000 1.3396954 0.5493276 0.4457585 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= 158 158 158 158 159 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 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= 5603 LenP2D= 19348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.096378597986 -557.083591175434 0.012787422552 -557.280013647211 -0.196422471776 -557.229001734266 0.051011912945 -557.382082304324 -0.153080570058 -557.400065093871 -0.017982789548 -557.400632396199 -0.000567302328 -557.400811984083 -0.000179587884 -557.400834120451 -0.000022136369 -557.400835549300 -0.000001428849 -557.400864582029 -0.000029032729 -557.400864927377 -0.000000345348 -557.400864865898 0.000000061479 -557.400864957019 -0.000000091121 -557.400864967100 -0.000000010081 -557.400864967222 -0.000000000122 -557.400864967257 -0.000000000035 -557.400864967260 -0.000000000003 -557.400864967 18 5.553407957827e+02 -2.892906262723e+03 9.824838928841e+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= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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. -3.18371436e-01 9.80663938e-01 1.13560569e+00 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 0.011060390 -0.012531542 -0.054592166 -0.000062999 -0.008500730 0.004523986 0.005152232 0.013142727 -0.014773922 -0.009580134 0.002457079 -0.012333382 0.007706565 0.006028568 -0.007537260 -0.001175715 -0.002327398 0.006165179 0.037853054 0.009129932 -0.010297044 -0.006196375 -0.017572499 0.004688494 -0.014233078 0.011534740 0.002925320 -0.008973764 0.005358770 0.053959853 -0.003304859 -0.012083196 0.003278824 -0.009100363 0.010233334 0.001586525 -0.012931334 -0.002779986 0.004906131 0.002972206 0.007581716 0.000310313 0.007853999 -0.005083256 0.002960879 0.002873584 0.001167403 0.005313183 -0.001687971 0.006097918 -0.002552191 -0.001406174 -0.006360208 -0.001392095 -0.000897355 0.002292577 -0.003811795 0.006772831 0.001489053 0.002478710 -0.007895623 -0.001129093 0.001236130 -0.001688634 -0.001101655 0.004652536 0.006568247 -0.002995128 -0.002432650 0.003569806 0.005463638 -0.002599493 0.000490977 -0.006462807 0.009392641 -0.002165499 -0.006450394 0.001377509 -0.005138720 0.004791646 0.000581679 -0.006435294 -0.001391207 0.001984106 0.054592166 0.011428056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.413079171215 -557.413106033194 -0.000026861979 -557.413105745054 0.000000288141 -557.413106135196 -0.000000390143 -557.413106173248 -0.000000038052 -557.413106178602 -0.000000005354 -557.413106179257 -0.000000000655 -557.413106179279 -0.000000000022 -557.413106179281 -0.000000000003 -557.413106179 9 5.545073347109e+02 -2.870122749270e+03 9.716053930838e+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= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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 -18.734343 -14.029286 -9.993440 -9.961515 -9.912131 -9.905311 -9.904214 -9.903778 -9.903036 -9.899427 -9.897761 -9.896832 -9.883744 -0.941621 -0.850091 -0.774888 -0.731263 -0.685646 -0.671088 -0.632418 -0.612570 -0.574202 -0.542481 -0.529990 -0.507948 -0.472473 -0.455446 -0.422415 -0.410834 -0.407963 -0.398600 -0.378709 -0.371795 -0.358093 -0.354052 -0.349957 -0.337995 -0.331117 -0.325015 -0.323689 -0.314568 -0.299282 -0.292099 -0.286338 -0.226144 -0.221078 -0.214264 -0.200071 -0.036599 -0.035851 -0.027450 0.051195 0.082005 0.090422 0.094159 0.108370 0.114192 0.121070 0.127546 0.131896 0.137536 0.139655 0.146280 0.151335 0.160174 0.172454 0.179700 0.181381 0.194281 0.198531 0.207189 0.219081 0.226686 0.235433 0.240754 0.265091 0.275445 0.284090 0.286417 0.291856 0.302053 0.313706 0.320007 0.326787 0.336438 0.338385 0.348885 0.354023 0.365724 0.373679 0.380319 0.385216 0.394645 0.400513 0.409681 0.416271 0.419794 0.438871 0.446112 0.474057 0.482887 0.492813 0.516881 0.519430 0.547909 0.575959 0.578718 0.604374 0.613549 0.635932 0.648987 0.652047 0.666317 0.697050 0.743870 0.759633 0.775187 0.789048 0.807566 0.833295 0.850456 0.908066 0.919534 0.927838 0.962107 0.975264 0.985545 0.999965 1.031511 1.039774 1.067263 1.092639 1.099005 1.119773 1.151056 1.155344 1.166898 1.183866 1.196226 1.256793 1.268474 1.288716 1.333073 1.403291 1.437612 1.504993 1.703945 22.326823 22.412033 22.508147 22.557995 22.567187 22.628880 22.641154 22.654962 22.683232 22.692507 22.784640 31.472420 41.541095 29.118121 22.045580 15.957927 15.962425 15.955643 15.955882 15.956050 15.956036 15.954875 15.954694 15.955573 15.955921 15.955924 2.492582 2.040529 1.488273 1.513637 1.552056 1.602012 1.344407 1.473547 1.607904 1.439193 1.495309 1.463738 1.274287 1.086806 1.244639 1.110323 1.197277 1.301046 1.190184 1.196239 1.418599 1.504500 1.417211 1.337644 1.374742 1.317038 1.206333 1.191036 1.233351 1.356345 1.493260 1.433217 1.438879 1.469468 2.263405 1.405747 1.403171 2.053809 1.228444 1.254098 1.242365 1.316059 1.678848 1.200421 1.165607 1.353779 1.119894 1.208615 1.180587 1.204974 0.978796 1.212429 1.295750 1.236234 1.339787 1.125427 1.154037 1.252812 1.125665 1.461359 1.253034 1.261745 1.252668 1.366123 1.407447 1.417733 1.418475 1.569456 1.983958 1.452765 1.907065 1.595912 1.672072 1.671343 1.584152 1.903072 1.641150 1.831922 1.596293 2.166285 1.810885 2.145536 1.607071 2.077217 2.198975 1.970122 2.166055 2.028747 2.554313 1.865090 2.616726 2.015919 2.264843 2.107779 2.516531 2.627056 2.450808 1.876224 2.238104 2.099095 2.117227 2.610433 2.504399 2.649664 2.425852 2.529613 2.969438 2.960175 2.888972 2.901189 2.923095 2.916721 3.058672 2.855697 2.787391 2.971087 3.074233 2.700943 2.741614 2.787700 2.652345 2.710805 2.712125 2.675977 2.697222 2.712051 2.719358 2.781641 2.776255 2.879045 2.866810 3.614026 2.949662 4.961069 57.409117 57.396475 57.417211 57.406659 57.407748 57.384844 57.398259 57.389736 57.397217 57.389820 57.382068 80.073893 105.847561 5.545073347109D+02 PT1238.400S 2017-07-29T01:13:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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0.01039 -0.06443 -0.03961 -0.00890 -0.00488 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 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 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 1.13253 0.85921 0.97127 0.87184 1.03390 1.26548 1.07478 0.38881 0.43023 0.25645 1.15923 0.83110 0.82970 0.71043 1.13967 0.97833 0.97740 0.45787 0.08543 0.17457 1.17450 0.81405 0.73991 0.46178 0.88874 0.79124 0.83025 0.00591 -0.01765 -0.01647 1.17426 0.81411 0.71909 0.71489 0.86017 0.94212 0.87636 0.06857 0.26899 0.15394 1.17424 0.81427 0.72442 0.70222 0.86210 0.93519 0.91349 0.14194 0.22720 0.20469 1.17423 0.81425 0.72293 0.72181 0.92672 0.88667 0.90288 0.21749 0.18338 0.22571 1.17442 0.81396 0.75584 0.39689 0.89009 0.91330 0.77081 -0.12174 -0.24480 0.16160 1.17440 0.81402 0.75336 0.56184 0.91142 0.92432 0.77319 0.11880 0.14173 0.22740 1.17440 0.81404 0.75189 0.54905 0.90227 0.92680 0.78177 0.05703 0.20623 0.24282 1.17455 0.81429 0.79580 0.36964 0.73511 0.86937 0.90425 0.17073 0.13607 0.10458 1.17442 0.81413 0.75498 0.52408 0.89857 0.93384 0.77085 0.00707 0.12945 0.22926 1.17442 0.81414 0.75471 0.52253 0.90811 0.92300 0.77258 0.09438 0.05013 0.22745 1.17442 0.81418 0.75451 0.53589 0.91655 0.90910 0.77718 0.14394 -0.01765 0.23621 0.51262 0.28351 0.50840 0.23215 0.51038 0.27586 0.51050 0.28303 0.50660 0.22616 0.50983 0.26686 0.50998 0.26672 0.50982 0.24302 0.49641 0.19445 0.51486 0.23057 0.51713 0.25331 0.51208 0.32042 0.51625 0.25780 0.51646 0.25970 0.51609 0.25628 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 -0.284497 -0.343735 0.327752 -0.592498 -0.699765 -0.776069 0.489630 -0.400475 -0.406297 -0.074395 -0.236652 -0.241448 -0.244313 0.203867 0.259457 0.213760 0.206470 0.267243 0.223306 0.223306 0.247161 0.309141 0.254574 0.229553 0.167501 0.225951 0.223839 0.227632 0.00000 -3.54457923e-01 1.09658318e+00 1.11800906e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9009 2.7872 2.8417 4.0811 -80.3792 -77.5535 -76.9013 7.0486 3.3588 -5.3866 -2.1012 0.7245 1.3767 7.0486 3.3588 -5.3866 -50.4926 -0.6591 5.5648 -25.8904 14.1921 21.8455 10.5687 -4.6767 6.4051 -7.8869 -2273.1689 -884.8112 -305.7312 8.8612 -11.6286 4.5216 -26.5189 27.4242 2.3327 -547.6718 -454.3513 -199.9452 -24.9200 21.5725 -13.4598 0 -557.4131062 4.328E-9 2.717E-5 -1.5621971,0.5386343,1.0235627,5.2404557,2.4971663,-4.0048412 C01 [X(C11H15N1O1)] -0.3544579 1.0965832 1.1180091 @ -0.000004264 0.000012415 -0.000027556 0.000070084 0.000097528 0.000017619 -0.000003785 -0.000039428 -0.000039924 -0.000003378 0.000025993 -0.000007853 0.000015077 0.000020838 -0.000036832 0.000047408 0.000023907 0.000042258 0.000059118 0.000021356 -0.000019261 -0.000050495 -0.000004067 0.000009688 -0.000061305 -0.000023633 0.000020378 0.000003686 -0.000091026 -0.000009475 0.000009148 -0.000001143 -0.000007572 0.000016890 0.000000071 -0.000011934 0.000014541 -0.000000435 -0.000004586 -0.000005253 -0.000000636 0.000006982 0.000007384 -0.000030277 0.000019917 -0.000006182 -0.000007940 0.000006598 -0.000019140 0.000020080 0.000011637 0.000006699 -0.000018839 0.000031170 -0.000021952 0.000014483 -0.000012613 -0.000004372 -0.000004827 -0.000004011 -0.000019489 0.000006911 -0.000002739 -0.000078557 -0.000023298 0.000011707 0.000022467 -0.000009655 -0.000002632 0.000005677 0.000007783 -0.000013668 0.000006446 0.000013764 0.000037198 0.000005766 -0.000006166 0.000000939 -0.000002945 0.000001516 -0.000010453 -0.000009272 -0.000005275 -0.000004981 162.12379999999996 AuxInfo=1/0/N:5,6,13,11,12,8,9,4,10,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s2;s8;s9;s11s12;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000104077 EM64L-G09RevD.01 29-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:5,6,13,11,12,8,9,4,10,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s2;s8;s9;s11s12;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20446.inp" -scrdir="/scratch/" chk=000104077-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104077 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| 0.000165 0.000045 0.023287 0.008444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.947353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.5969231712 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:5,6,13,11,12,8,9,4,10,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s2;s8;s9;s11s12;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353290 0.000000 3.002500 1.495819 0.000000 3.189477 2.527776 1.576276 0.000000 3.163300 2.487888 1.551636 2.539478 0.000000 4.466721 2.438178 1.545881 2.580144 2.539086 0.000000 3.915887 3.064352 2.620684 1.519888 3.938085 3.144366 0.000000 3.706724 3.333754 3.478849 2.553320 4.773520 4.205474 1.420663 0.000000 5.299613 4.099483 3.480755 2.563810 4.816538 3.391275 1.420422 2.437508 0.000000 1.266348 1.375828 2.559191 3.152106 3.116853 3.777231 3.661202 3.478503 4.925847 0.000000 4.966031 4.475500 4.727683 3.857021 6.114431 5.183593 2.465717 1.413262 2.818154 4.629317 0.000000 6.249137 5.074343 4.730530 3.865448 6.149288 4.548137 2.467732 2.821701 1.413478 5.799590 2.442814 0.000000 6.114295 5.233678 5.248359 4.375969 6.706555 5.330347 2.856128 2.451939 2.449897 5.678733 1.414422 1.414208 0.000000 4.100448 3.448676 2.164784 1.107150 2.720078 2.782215 2.167061 3.410864 2.712495 4.163151 4.593845 4.102245 4.875586 0.000000 2.522036 2.780858 2.170542 1.104567 2.680444 3.504277 2.163410 2.691394 3.415781 2.905616 4.082164 4.594380 4.865004 1.784767 0.000000 3.662339 2.745606 2.197499 3.514390 1.104822 2.762774 4.792460 5.572397 5.600071 3.408777 6.861092 6.884774 7.438012 3.729900 3.711594 0.000000 4.077366 3.448453 2.191673 2.765150 1.105285 2.805086 4.214522 5.258366 4.885520 4.147844 6.577763 6.284102 7.019560 2.480778 3.005328 1.791902 0.000000 2.495274 2.745587 2.195402 2.781837 1.102405 3.501914 4.201818 4.802173 5.292827 2.857569 6.200844 6.589976 6.980051 3.093764 2.459612 1.792853 1.795143 0.000000 5.181283 3.409266 2.184667 2.821762 2.781327 1.103658 3.492007 4.761330 3.479287 4.676850 5.728816 4.716514 5.714799 2.570021 3.790786 3.099586 2.592673 3.804110 0.000000 4.821737 2.686988 2.194711 3.545522 2.777673 1.106197 4.161277 5.083973 4.434702 4.006209 6.034421 5.498807 6.216866 3.784894 4.343099 2.541239 3.156633 3.779653 1.785048 0.000000 4.857544 2.712872 2.206278 2.841028 3.514680 1.105038 2.825039 3.793280 2.792920 4.039294 4.525824 3.727541 4.501519 3.164738 3.848636 3.789730 3.818791 4.368077 1.785403 1.799638 0.000000 3.227508 1.023157 2.161077 3.245241 3.255176 2.468264 3.454113 3.661713 4.250971 2.053291 4.562688 5.050399 5.186145 4.120668 3.680116 3.287286 4.162209 3.676448 3.560199 2.491692 2.463915 0.000000 2.873998 3.139998 3.535477 2.748447 4.618766 4.577708 2.176470 1.096421 3.431163 2.853891 2.178390 3.917860 3.443960 3.727659 2.476704 5.398328 5.234942 4.416237 5.219398 5.351029 4.361185 3.631183 0.000000 5.815430 4.470911 3.540053 2.769924 4.699757 3.152688 2.179410 3.433683 1.097460 5.459153 3.915447 2.175414 3.440937 2.512728 3.747324 5.450057 4.549815 5.324503 2.904767 4.197243 2.697703 4.633411 4.339787 0.000000 2.087902 2.069564 3.489715 4.141748 4.108947 4.476888 4.392925 3.964474 5.581812 1.116318 4.876571 6.266519 5.966103 5.187963 3.949855 4.213335 5.173613 3.890198 5.477002 4.553313 4.583467 2.259659 3.319474 6.204511 0.000000 5.252082 5.059374 5.533884 4.729119 6.868310 6.097054 3.454639 2.176743 3.914230 4.962079 1.096157 3.437594 2.179556 5.540227 4.779226 7.581457 7.420630 6.837779 6.722275 6.875896 5.455210 5.121646 2.504843 5.011450 5.022820 0.000000 7.292183 5.979796 5.537045 4.740616 6.922304 5.114365 3.456715 3.917786 2.178032 6.806119 3.438080 1.096156 2.180068 4.804355 5.544560 7.618234 6.952027 7.456270 5.134420 6.022320 4.245526 5.878532 5.013846 2.501039 7.264343 4.346285 0.000000 7.083803 6.216411 6.310294 5.471866 7.786185 6.314090 3.952025 3.445944 3.444211 6.619707 2.183017 2.182330 1.095900 5.951351 5.939770 8.490298 8.105638 8.060791 6.697395 7.154614 5.415208 6.081895 4.350123 4.346589 6.796642 2.514629 2.514734 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:5,6,13,11,12,8,9,4,10,7,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s4;s7;s7;s1s2;s8;s9;s11s12;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3396954 0.5493276 0.4457585 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= 5603 LenP2D= 19348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.122242582122 -557.054414902679 0.067827679443 -557.269375941110 -0.214961038431 -557.299117078910 -0.029741137800 -557.405351337790 -0.106234258880 -557.412204091589 -0.006852753799 -557.412870833003 -0.000666741414 -557.413016143172 -0.000145310169 -557.413024129652 -0.000007986481 -557.413080415558 -0.000056285905 -557.413080598845 -0.000000183288 -557.413080595651 0.000000003194 -557.413080766670 -0.000000171019 -557.413080790684 -0.000000024014 -557.413080791278 -0.000000000594 -557.413080791337 -0.000000000059 -557.413080791346 -0.000000000008 -557.413080791 17 5.545074912255e+02 -2.870123003405e+03 9.716055082174e+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= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 939523652 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= 2.27D+02 6.54D+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= 5.30D+01 1.56D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 1.48D-01 4.89D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 2.94D-05 5.02D-04. 44 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 4.59D-09 5.29D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 2.34D-13 3.67D-08. 1 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 2.11D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.761 0.690 132.445 14.415 1.991 88.747 234.725 -8.897 260.652 42.211 -5.611 163.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.600S 2017-07-29T01:19:22.000+02:00 -18.73434 -14.02930 -9.99344 -9.96151 -9.91212 -9.90530 -9.90421 -9.90377 -9.90303 -9.89942 -9.89776 -9.89682 -9.88374 -0.94162 -0.85009 -0.77488 -0.73126 -0.68564 -0.67109 -0.63242 -0.61257 -0.57420 -0.54248 -0.52999 -0.50795 -0.47247 -0.45544 -0.42241 -0.41083 -0.40796 -0.39860 -0.37871 -0.37179 -0.35809 -0.35405 -0.34996 -0.33800 -0.33111 -0.32501 -0.32369 -0.31457 -0.29928 -0.29210 -0.28634 -0.22615 -0.22108 -0.21427 -0.20007 -0.03660 -0.03585 -0.02745 0.05120 0.08201 0.09043 0.09416 0.10837 0.11419 0.12107 0.12755 0.13190 0.13754 0.13966 0.14628 0.15134 0.16018 0.17245 0.17970 0.18138 0.19427 0.19853 0.20719 0.21908 0.22669 0.23544 0.24076 0.26509 0.27545 0.28411 0.28642 0.29185 0.30206 0.31371 0.32002 0.32679 0.33645 0.33839 0.34889 0.35403 0.36572 0.37369 0.38032 0.38522 0.39466 0.40054 0.40969 0.41628 0.41979 0.43887 0.44612 0.47407 0.48289 0.49281 0.51688 0.51943 0.54791 0.57599 0.57874 0.60438 0.61355 0.63594 0.64898 0.65204 0.66632 0.69706 0.74389 0.75965 0.77520 0.78903 0.80757 0.83330 0.85046 0.90807 0.91954 0.92784 0.96212 0.97527 0.98554 0.99996 1.03152 1.03979 1.06727 1.09265 1.09901 1.11978 1.15106 1.15535 1.16690 1.18387 1.19623 1.25680 1.26848 1.28871 1.33308 1.40330 1.43761 1.50499 1.70395 22.32683 22.41203 22.50815 22.55800 22.56719 22.62888 22.64115 22.65497 22.68324 22.69252 22.78465 31.47241 41.54109 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 -0.284497 -0.343759 0.327613 -0.592220 -0.699737 -0.776071 0.489761 -0.400554 -0.406362 -0.074378 -0.236643 -0.241458 -0.244336 0.203800 0.259399 0.213759 0.206470 0.267242 0.223299 0.223310 0.247157 0.309161 0.254570 0.229553 0.167496 0.225940 0.223843 0.227643 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 -0.284497 -0.034598 0.327613 -0.129021 -0.012266 -0.082305 0.489761 -0.145984 -0.176810 0.093118 -0.010703 -0.017615 -0.016693 0.00000 3.35507480e-01 -1.08589406e+00 1.13418435e+00 1.44761414e+02 6.90057283e-01 1.32444508e+02 1.44152998e+01 1.99071051e+00 8.87472451e+01 -14.8897 -5.8604 -0.0007 -0.0005 -0.0001 12.8088 33.8698 70.4490 84.6316 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 33.5358 70.4149 84.6121 103.1785 172.5740 219.6286 224.3594 247.6139 265.0324 280.2646 320.8850 360.4418 376.0675 409.5381 411.0269 473.2298 514.5918 548.9827 609.0813 618.1955 683.8416 712.1041 754.5288 814.7860 817.6002 861.4820 881.6719 886.9622 927.6512 936.2147 962.1025 969.1893 982.8087 989.9026 999.4531 1016.3591 1028.3225 1077.7900 1135.9400 1150.8351 1171.5633 1189.8168 1195.6438 1218.4190 1228.2947 1263.9702 1316.7787 1331.8073 1371.2547 1377.1542 1382.2091 1396.0170 1439.4264 1453.1662 1463.4597 1472.5575 1477.4581 1483.0566 1484.0210 1495.3064 1590.4851 1613.8006 1634.7899 2909.9021 2979.9387 2987.0200 2997.0107 3063.7965 3073.0254 3082.2193 3091.7350 3105.3148 3113.0207 3121.6140 3133.8683 3143.9274 3160.9406 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