Gaussian 09 GINC-KIMIK2064 CBGUSER 000129870 EM64L-G09RevD.01 5-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 178.12319999999994 0 1 AuxInfo=1/0/N:12,6,9,13,5,8,14,7,4,11,10,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:29OONCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s7;s1s8;s2s10;s6;s9s11;s1s2;s4;s5;s5;s6;s6;s8;s9;s12;s12;s12;s3;s3;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8396.inp" -scrdir="/scratch/" chk=000129870.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129870 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 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 14 14 10 14 11 14 4 25 26 5 6 15 7 16 17 12 18 19 8 9 10 20 13 21 11 13 22 23 24 27 28 29 1.3609 1.4422 1.3608 1.4421 1.4672 1.0189 1.0195 1.5435 1.5406 1.0975 1.5032 1.0992 1.099 1.5246 1.0951 1.097 1.3916 1.4007 1.3798 1.0844 1.3969 1.0869 1.3761 1.3796 1.0951 1.0941 1.0946 1.084 1.0961 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 11 4 4 25 3 3 3 5 5 6 4 4 4 7 7 16 4 4 4 12 12 18 5 5 8 7 7 10 7 7 13 1 1 8 2 2 10 6 6 6 22 22 23 9 9 11 1 1 1 2 2 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 25 26 26 5 6 15 6 15 15 7 16 17 16 17 17 12 18 19 18 19 19 8 9 9 10 20 20 13 21 21 8 11 11 10 13 13 22 23 24 23 24 24 11 27 27 2 28 29 28 29 29 101.0025 101.0126 109.9086 109.5684 105.822 108.8467 109.8151 108.176 112.2533 108.9068 108.7548 113.8774 110.0244 109.7308 109.0872 108.6862 105.0525 113.2888 109.8388 110.5335 106.6661 109.0276 107.2433 119.3788 119.252 121.3692 117.2651 121.936 120.798 120.2136 120.5996 119.1867 125.9247 112.3282 121.747 112.3189 125.9341 121.747 109.8661 111.8357 111.1201 107.2564 107.924 108.6842 117.6581 120.8252 121.5167 113.3378 108.6727 108.668 108.6735 108.6756 108.7245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 14 14 11 11 11 25 25 25 26 26 26 3 3 3 6 6 6 15 15 15 3 3 3 5 5 5 15 15 15 4 4 16 16 17 17 4 4 4 18 18 18 19 19 19 5 5 9 9 5 5 8 8 7 7 20 20 7 7 21 21 1 1 8 8 2 2 10 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 14 14 14 11 11 14 14 14 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 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 8 11 2 28 29 10 13 1 28 29 5 6 15 5 6 15 7 16 17 7 16 17 7 16 17 12 18 19 12 18 19 12 18 19 8 9 8 9 8 9 22 23 24 22 23 24 22 23 24 10 20 10 20 13 21 13 21 1 11 1 11 11 27 11 27 2 13 2 13 9 27 9 27 -179.9597 -0.0256 0.0406 -120.8825 120.9631 0.0218 179.9476 -0.0392 120.8834 -120.9574 170.4873 -66.2602 52.2947 54.6071 177.8596 -63.5855 -177.4629 59.7203 -55.3904 60.7555 -62.0613 -177.1721 -59.7321 177.4511 62.3404 57.507 176.6656 -65.1932 178.7344 -62.107 56.0342 -60.6902 58.4684 176.6097 -89.9947 89.9898 33.3333 -146.6822 147.3585 -32.657 172.4383 -68.5769 53.0739 51.4716 170.4564 -67.8928 -64.0312 54.9536 176.6044 -179.9969 -0.3593 0.0189 179.6565 -179.989 -0.143 -0.0048 179.8412 179.9065 -0.0218 0.2646 -179.6638 -0.0071 179.9765 -179.8552 0.1283 0.0027 -179.9268 179.9399 0.0105 -179.915 0.1016 0.0044 -179.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6047 LenP2D= 20541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.00D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00313 0.00359 0.00443 0.00749 0.01314 0.01576 0.02080 0.02118 0.02175 0.02187 0.02248 0.02264 0.02286 0.02335 0.02346 0.03562 0.03983 0.04225 0.04802 0.05094 0.05437 0.05483 0.05590 0.05824 0.07501 0.08514 0.09267 0.09780 0.11671 0.11927 0.12365 0.13089 0.15786 0.15969 0.15997 0.16000 0.16010 0.16016 0.16028 0.16067 0.16718 0.18168 0.21835 0.22471 0.22783 0.23513 0.24514 0.24929 0.25002 0.26276 0.28859 0.29514 0.30174 0.31836 0.33467 0.33779 0.33820 0.34022 0.34107 0.34122 0.34250 0.34329 0.34356 0.34513 0.34770 0.35233 0.35506 0.35630 0.37228 0.38437 0.42210 0.43391 0.43947 0.44482 0.45916 0.48196 0.48803 0.49639 0.49898 0.53515 RFO step: Lambda=-5.18710602D-07. 1 2 3 0.00151178 0.00000194 0.00000000 0.00000639 0.00000619 0.00000619 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.68246 2.81121 2.68330 2.81107 2.79269 1.93485 1.93696 2.94790 2.92205 2.11780 2.87450 2.08924 2.09706 2.92008 2.09060 2.09398 2.69741 2.68338 2.63878 2.06676 2.68716 2.07141 2.66306 2.63913 2.08868 2.09125 2.09176 2.06544 2.08635 2.08626 1.84242 1.84041 1.99959 1.99537 1.95543 1.88079 1.91636 1.96852 1.95257 1.87266 1.87371 1.99013 1.87692 1.87946 1.94051 1.90910 1.86245 1.98767 1.88998 1.88601 1.90331 1.91780 1.87571 2.09965 2.09827 2.08519 2.05419 2.11401 2.11498 2.13513 2.07689 2.07112 2.22272 1.92787 2.13259 1.93076 2.23157 2.12084 1.93406 1.95753 1.93788 1.86534 1.87907 1.88652 2.03845 2.12586 2.11886 1.88332 1.90209 1.90206 1.90272 1.90236 1.96941 -3.13487 0.00093 0.00006 -2.06376 2.06343 0.00160 3.13531 -0.00100 2.06242 -2.06417 -3.02728 -0.89657 1.19220 0.96503 3.09574 -1.09867 -3.01361 1.10944 -0.89181 1.16142 -0.99872 -2.99997 -0.88926 -3.04940 1.23253 1.11923 -3.04357 -1.01680 -3.07658 -0.95620 1.07057 -1.02653 1.09386 3.12063 -1.81169 1.31601 0.31373 -2.84176 2.36618 -0.78931 3.04599 -1.15414 0.95858 0.93302 3.01608 -1.15439 -1.11874 0.96432 3.07705 3.12709 -0.01892 -0.00071 3.13647 -3.12734 0.02513 0.00047 -3.13025 3.13557 0.00039 -0.00160 -3.13678 0.00012 -3.13537 3.13087 -0.00462 -0.00165 -3.13594 3.13451 0.00021 -3.13340 0.00212 -0.00046 3.13506 0.00006 0.00000 0.00011 -0.00001 0.00027 0.00006 0.00008 -0.00013 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00006 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00017 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00006 -0.00007 0.00003 -0.00007 0.00006 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00007 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00003 -0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00005 -0.00002 0.00005 0.00004 0.00007 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00005 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00032 -0.00028 -0.00032 0.00044 0.00023 0.00025 -0.00026 -0.00008 -0.00001 0.00022 0.00008 0.00004 0.00008 0.00003 0.00002 -0.00017 0.00017 0.00016 0.00001 -0.00004 -0.00001 0.00003 0.00008 0.00003 -0.00002 0.00006 0.00004 0.00013 0.00014 0.00015 0.00014 -0.00058 -0.00054 -0.00064 -0.00005 -0.00011 -0.00007 0.00017 0.00009 -0.00003 0.00030 0.00013 0.00016 -0.00019 -0.00024 -0.00017 0.00007 -0.00009 0.00030 -0.00012 -0.00008 -0.00010 0.00006 -0.00010 0.00005 0.00003 0.00014 -0.00017 -0.00006 0.00004 0.00002 0.00015 -0.00009 -0.00005 -0.00010 0.00010 0.00000 -0.00008 -0.00006 0.00000 0.00009 -0.00003 0.00008 0.00004 0.00003 -0.00007 -0.00009 0.00017 0.00016 0.00016 0.00017 -0.00055 -0.00001 0.00004 -0.00006 -0.00030 0.00018 -0.00003 0.00007 0.00006 0.00030 -0.00017 -0.00167 -0.00156 -0.00172 0.00022 0.00033 0.00017 -0.00122 -0.00128 -0.00122 -0.00116 -0.00121 -0.00116 -0.00128 -0.00133 -0.00128 0.00028 0.00011 0.00011 0.00025 0.00009 0.00009 0.00045 0.00028 0.00028 0.00155 0.00191 0.00179 0.00215 0.00132 0.00168 -0.00060 -0.00058 -0.00051 -0.00045 -0.00043 -0.00036 -0.00022 -0.00020 -0.00013 0.00038 0.00047 0.00003 0.00012 -0.00035 -0.00047 0.00001 -0.00012 0.00004 -0.00001 -0.00004 -0.00010 -0.00007 -0.00006 0.00006 0.00007 0.00000 -0.00010 0.00004 -0.00005 -0.00002 -0.00003 0.00009 0.00008 0.00011 -0.00002 0.00023 -0.00004 0.00054 0.00002 0.00005 -0.00046 0.00014 0.00009 -0.00003 -0.00006 0.00000 0.00009 0.00003 0.00005 0.00008 -0.00005 -0.00006 0.00006 0.00001 0.00003 0.00033 -0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00006 0.00005 -0.00089 -0.00074 -0.00061 -0.00049 0.00027 0.00001 -0.00010 0.00011 0.00021 -0.00009 -0.00035 0.00004 0.00018 0.00005 0.00018 0.00027 -0.00015 -0.00023 0.00006 0.00014 -0.00012 0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00017 -0.00022 0.00005 0.00007 -0.00006 -0.00001 -0.00011 0.00010 0.00001 -0.00005 0.00015 0.00006 -0.00016 -0.00001 -0.00001 -0.00011 0.00016 -0.00005 0.00005 -0.00010 -0.00007 -0.00005 -0.00006 0.00023 0.00045 0.00054 -0.00087 -0.00077 -0.00095 -0.00055 -0.00051 0.00087 0.00075 0.00096 0.00194 0.00167 0.00212 0.00448 0.00421 0.00466 0.00090 0.00100 0.00094 0.00096 0.00105 0.00099 0.00070 0.00079 0.00073 0.00257 0.00272 0.00238 0.00207 0.00221 0.00188 0.00227 0.00242 0.00208 -0.00264 -0.00293 -0.00303 -0.00332 -0.00267 -0.00296 -0.00059 -0.00072 -0.00059 -0.00062 -0.00075 -0.00062 -0.00059 -0.00072 -0.00059 -0.00026 -0.00031 0.00002 -0.00003 0.00026 0.00056 -0.00002 0.00027 0.00006 -0.00004 0.00012 0.00001 0.00003 0.00007 -0.00026 -0.00022 0.00001 -0.00003 0.00010 0.00006 -0.00009 -0.00013 -0.00005 -0.00009 -0.00019 -0.00034 -0.00005 -0.00036 0.00098 0.00026 0.00030 -0.00072 0.00006 0.00008 0.00019 0.00002 0.00004 0.00016 0.00006 0.00007 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0.00005 0.00008 -0.00008 0.00008 -0.00001 0.00015 0.00011 -0.00005 0.00007 -0.00009 -0.00004 0.00001 -0.00020 -0.00015 0.00000 -0.00013 0.00014 0.00001 -0.00012 -0.00016 0.00004 -0.00001 2.68227 2.81087 2.68326 2.81071 2.79367 1.93511 1.93726 2.94718 2.92211 2.11788 2.87469 2.08926 2.09710 2.92024 2.09066 2.09405 2.69732 2.68350 2.63888 2.06682 2.68713 2.07142 2.66342 2.63920 2.08866 2.09124 2.09182 2.06548 2.08643 2.08638 1.84263 1.84060 1.99815 1.99412 1.95424 1.88025 1.91651 1.96845 1.95264 1.87287 1.87389 1.99034 1.87670 1.87967 1.94050 1.90891 1.86246 1.98801 1.88975 1.88609 1.90326 1.91786 1.87549 2.09972 2.09819 2.08519 2.05421 2.11415 2.11481 2.13523 2.07671 2.07119 2.22294 1.92772 2.13252 1.93055 2.23177 2.12084 1.93394 1.95762 1.93794 1.86528 1.87903 1.88659 2.03838 2.12605 2.11874 1.88328 1.90216 1.90214 1.90283 1.90247 1.96909 -3.13443 0.00152 -0.00087 -2.06483 2.06266 0.00101 3.13487 -0.00007 2.06346 -2.06338 -3.02703 -0.89647 1.19259 0.96974 3.10029 -1.09383 -3.01392 1.10917 -0.89209 1.16122 -0.99887 -3.00014 -0.88985 -3.04994 1.23199 1.12207 -3.04074 -1.01431 -3.07426 -0.95390 1.07254 -1.02381 1.09656 3.12299 -1.81278 1.31499 0.31249 -2.84292 2.36483 -0.79059 3.04480 -1.15543 0.95749 0.93194 3.01489 -1.15537 -1.11955 0.96341 3.07633 3.12722 -0.01876 -0.00066 3.13655 -3.12743 0.02521 0.00046 -3.13009 3.13568 0.00034 -0.00153 -3.13687 0.00009 -3.13536 3.13067 -0.00478 -0.00164 -3.13607 3.13465 0.00022 -3.13352 0.00196 -0.00043 3.13505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000038 0.005597 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054376e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 14 14 10 14 11 14 4 25 26 5 6 15 7 16 17 12 18 19 8 9 10 20 13 21 11 13 22 23 24 27 28 29 1.4195 1.4876 1.4199 1.4876 1.4778 1.0239 1.025 1.56 1.5463 1.1207 1.5211 1.1056 1.1097 1.5452 1.1063 1.1081 1.4274 1.42 1.3964 1.0937 1.422 1.0961 1.4092 1.3966 1.1053 1.1066 1.1069 1.093 1.104 1.104 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 11 4 4 25 3 3 3 5 5 6 4 4 4 7 7 16 4 4 4 12 12 18 5 5 8 7 7 10 7 7 13 1 1 8 2 2 10 6 6 6 22 22 23 9 9 11 1 1 1 2 2 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 25 26 26 5 6 15 6 15 15 7 16 17 16 17 17 12 18 19 18 19 19 8 9 9 10 20 20 13 21 21 8 11 11 10 13 13 22 23 24 23 24 24 11 27 27 2 28 29 28 29 29 105.5627 105.448 114.5679 114.3264 112.0382 107.7615 109.7992 112.7877 111.8741 107.2957 107.3556 114.0263 107.5397 107.6851 111.1832 109.3835 106.7104 113.8851 108.2881 108.0606 109.0519 109.882 107.4702 120.3011 120.2218 119.4723 117.6961 121.1238 121.1796 122.3338 118.9971 118.6663 127.3524 110.4587 122.1881 110.6241 127.8594 121.5149 110.8136 112.1585 111.0323 106.8763 107.6629 108.0897 116.7947 121.8029 121.4015 107.9064 108.982 108.9801 109.0179 108.9972 112.8391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 14 14 11 11 11 25 25 25 26 26 26 3 3 3 6 6 6 15 15 15 3 3 3 5 5 5 15 15 15 4 4 16 16 17 17 4 4 4 18 18 18 19 19 19 5 5 9 9 5 5 8 8 7 7 20 20 7 7 21 21 1 1 8 8 2 2 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 10 10 14 14 14 11 11 14 14 14 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 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 8 11 2 28 29 10 13 1 28 29 5 6 15 5 6 15 7 16 17 7 16 17 7 16 17 12 18 19 12 18 19 12 18 19 8 9 8 9 8 9 22 23 24 22 23 24 22 23 24 10 20 10 20 13 21 13 21 1 11 1 11 11 27 11 27 2 13 2 13 9 27 9 -179.6148 0.0535 0.0034 -118.2446 118.2256 0.0917 179.6401 -0.0571 118.1679 -118.2683 -173.4506 -51.3699 68.3082 55.2919 177.3727 -62.9493 -172.6669 63.5665 -51.0971 66.5444 -57.2222 -171.8857 -50.951 -174.7176 70.6188 64.127 -174.3837 -58.2585 -176.2752 -54.786 61.3393 -58.8157 62.6735 178.7988 -103.802 75.4017 17.9753 -162.821 135.5722 -45.2241 174.5223 -66.1273 54.9229 53.458 172.8084 -66.1415 -64.0988 55.2516 176.3017 179.1692 -1.084 -0.0405 179.7063 -179.1836 1.4398 0.0267 -179.3499 179.6549 0.0221 -0.0917 -179.7245 0.0071 -179.6435 179.3857 -0.2648 -0.0944 -179.6762 179.594 0.0122 -179.5308 0.1212 -0.0265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:12,6,9,13,5,8,14,7,4,11,10,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:29OONCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s7;s1s8;s2s10;s6;s9s11;s1s2;s4;s5;s5;s6;s6;s8;s9;s12;s12;s12;s3;s3;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409903 0.000000 7.001244 7.789266 0.000000 5.680379 6.379573 1.467242 0.000000 4.937350 5.596621 2.449158 1.543505 0.000000 5.230355 6.328109 2.461491 1.540644 2.560682 0.000000 3.660503 4.094099 3.811350 2.553463 1.503155 3.080564 0.000000 2.441179 3.574176 4.637977 3.370704 2.499646 3.281249 1.391557 0.000000 4.104896 3.669027 4.609702 3.375543 2.505785 4.105582 1.400663 2.434646 0.000000 1.360860 2.273291 5.921464 4.570938 3.749245 4.395430 2.366355 1.379840 2.752959 0.000000 2.273436 1.360835 6.459027 5.070353 4.245278 5.154148 2.742199 2.407448 2.375705 1.376104 0.000000 6.450838 7.480924 2.960300 2.560321 3.929811 1.524585 4.501976 4.723141 5.346998 5.709701 6.387138 0.000000 3.574103 2.441084 5.932113 4.610680 3.794528 5.065392 2.425367 2.828060 1.396903 2.407277 1.379644 6.257123 0.000000 1.442246 1.442106 8.047317 6.658618 5.902734 6.326831 4.472372 3.521094 4.482433 2.163603 2.163631 7.480239 3.520935 0.000000 5.969063 6.285488 2.088489 1.097454 2.164389 2.159914 2.795794 3.791527 3.168706 4.784724 5.010773 2.801337 4.350614 6.757587 0.000000 4.987207 6.025819 2.698011 2.180071 1.099245 2.826068 2.132713 2.631187 3.343897 3.976348 4.726811 4.235215 4.510678 6.115432 3.076531 0.000000 5.709667 6.059069 2.659244 2.176169 1.099045 3.505709 2.127427 3.334903 2.623949 4.451061 4.707426 4.728775 3.993415 6.543721 2.510887 1.744634 0.000000 4.374649 5.413008 3.407645 2.172089 2.821190 1.095094 2.762173 2.718330 3.680446 3.598806 4.330699 2.116892 4.395158 5.388956 2.480372 3.211036 3.827057 0.000000 5.178381 6.631927 2.764217 2.182369 2.784994 1.097040 3.390192 3.303409 4.633168 4.505205 5.486310 2.149051 5.573090 6.432497 3.075285 2.604934 3.781691 1.764927 0.000000 2.738830 4.420676 4.547457 3.454691 2.730535 3.065815 2.169974 1.084398 3.425992 2.147585 3.389397 4.497417 3.912340 4.065037 4.124246 2.469547 3.691086 2.669360 2.741608 0.000000 5.190987 4.573992 4.465540 3.434426 2.714617 4.475385 2.166375 3.418125 1.086923 3.839878 3.362183 5.580640 2.147925 5.509865 3.019718 3.676115 2.438402 4.234429 5.106191 4.325909 0.000000 6.400111 7.600936 3.990816 3.497426 4.713851 2.158294 5.076591 5.022355 5.961534 5.867994 6.635818 1.095074 6.704986 7.436454 3.755948 4.923289 5.615847 2.388054 2.506607 4.691849 6.333262 0.000000 7.316967 8.433576 2.737682 2.905006 4.306270 2.182271 5.159487 5.454946 6.066934 6.561113 7.286356 1.094113 7.099152 8.418069 3.284555 4.464593 4.992180 3.045693 2.477455 5.123436 6.202857 1.762701 0.000000 6.817588 7.515295 3.241415 2.774941 4.229790 2.173732 4.703921 5.113497 5.283515 5.983831 6.443348 1.094593 6.155166 7.687771 2.571052 4.770791 4.892581 2.514648 3.068465 5.102971 5.379327 1.770623 1.778350 0.000000 7.655780 8.402627 1.018902 2.051609 3.340810 2.712861 4.577970 5.376278 5.279111 6.603416 7.103055 2.647451 6.555964 8.673450 2.331045 3.668480 3.561479 3.683150 3.161382 5.286476 5.078986 3.706591 2.228193 2.760600 0.000000 7.459819 8.034414 1.019504 2.047977 2.599010 3.352575 4.007760 5.035069 4.601487 6.287901 6.679915 3.906852 5.983388 8.426250 2.397042 2.931811 2.365304 4.188785 3.680012 5.076904 4.251209 4.963638 3.692233 4.030075 1.626036 0.000000 4.427914 2.750684 6.686586 5.414585 4.667425 5.968517 3.412633 3.912097 2.162963 3.393708 2.154577 7.061739 1.084043 4.075504 4.993938 5.454656 4.697478 5.304543 6.560281 4.996352 2.482501 7.534834 7.910612 6.829913 7.256475 6.639961 0.000000 2.072137 2.072026 8.564092 7.143686 6.584596 6.636225 5.181402 4.209220 5.191254 2.915670 2.915703 7.626704 4.209125 1.096098 7.183248 6.839595 7.299363 5.619243 6.787271 4.672332 6.197730 7.449234 8.617653 7.791467 9.097004 9.022074 4.682240 0.000000 2.072034 2.072008 8.826612 7.487076 6.584282 7.209141 5.181207 4.209364 5.191046 2.916155 2.916202 8.428771 4.209199 1.096039 7.650858 6.689025 7.160552 6.327066 7.216376 4.670373 6.198096 8.392091 9.325765 8.691175 9.517114 9.161378 4.682442 1.781587 0.000000 1.4891783 0.3479007 0.3129334 -9.95838 -9.91918 -9.90444 -9.90353 -9.89970 -9.89685 -9.88747 -9.87799 -9.87411 -1.06905 -0.98114 -0.81436 -0.79512 -0.71854 -0.69286 -0.68675 -0.65392 -0.61376 -0.57891 -0.57458 -0.54959 -0.50616 -0.47422 -0.47281 -0.47051 -0.44802 -0.43428 -0.41502 -0.39749 -0.39163 -0.38072 -0.36613 -0.36196 -0.35824 -0.35296 -0.33881 -0.33229 -0.32178 -0.31634 -0.30389 -0.29326 -0.28597 -0.28390 -0.26403 -0.21764 -0.17687 -0.17590 -0.03080 -0.01676 0.05853 0.06379 0.06842 0.08073 0.09830 0.10981 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85927 0.95389 0.89204 1.00989 1.17595 1.26081 0.16902 0.36000 0.40669 1.13233 0.85927 0.95357 0.89151 1.09499 1.08982 1.26271 0.27838 0.24731 0.40633 1.15942 0.83094 0.84307 0.82546 0.92279 1.00252 1.13247 0.16745 0.24174 0.42763 1.17438 0.81413 0.73587 0.54317 0.79512 0.89295 0.89719 -0.00287 0.11776 0.13722 1.17422 0.81409 0.72237 0.69629 0.87039 0.92172 0.90460 0.10306 0.22203 0.18864 1.17426 0.81421 0.72778 0.59082 0.90564 0.86208 0.91099 0.13572 0.08136 0.14807 1.17433 0.81397 0.75510 0.35707 0.90232 0.88389 0.82483 -0.13437 -0.18475 0.02969 1.17425 0.81400 0.74512 0.52929 0.90089 0.91365 0.85792 0.13466 0.21063 0.25013 1.17433 0.81405 0.74824 0.53886 0.90541 0.90194 0.83238 0.13414 0.18949 0.19277 1.17425 0.81384 0.77480 0.25952 0.92782 0.81013 0.88673 -0.01349 0.05972 0.14395 1.17424 0.81389 0.77412 0.26444 0.77910 0.95874 0.89149 0.00131 0.04483 0.15739 1.17421 0.81433 0.72393 0.68849 0.90622 0.91646 0.90386 0.19628 0.22316 0.19240 1.17428 0.81409 0.74673 0.51765 0.91813 0.89213 0.84872 0.06458 0.14287 0.22177 1.17445 0.81398 0.77258 0.59977 0.83915 0.80884 0.91051 0.07605 0.09825 0.16660 0.52537 0.25801 0.51428 0.25223 0.51836 0.28393 0.51919 0.26265 0.51630 0.27296 0.51631 0.20943 0.51997 0.23682 0.51504 0.26053 0.51630 0.26159 0.51580 0.27413 0.51147 0.22927 0.51196 0.23437 0.51644 0.23280 0.52025 0.24517 0.52019 0.24447 -0.0142 -0.5985 1.2996 1.4309 -78.6735 -79.5990 -86.5555 7.9079 -6.1110 -0.4489 2.9358 2.0104 -4.9462 7.9079 -6.1110 -0.4489 62.4324 -19.4747 -5.2912 5.7031 0.0105 19.4502 17.9534 -2.7725 6.6325 3.5456 -3418.3454 -753.6589 -344.2478 212.7122 -166.2677 28.1302 -15.5861 14.1874 -15.7711 -668.7709 -703.0037 -182.1904 6.0312 37.7602 1.7596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:12,6,9,13,5,8,14,7,4,11,10,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:29OONCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s7;s1s8;s2s10;s6;s9s11;s1s2;s4;s5;s5;s6;s6;s8;s9;s12;s12;s12;s3;s3;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405547 0.000000 7.277545 7.937557 0.000000 5.956651 6.528848 1.477830 0.000000 5.077116 5.736875 2.454381 1.559962 0.000000 5.663417 6.562939 2.474477 1.546281 2.573294 0.000000 3.775623 4.216662 3.834990 2.584485 1.521121 3.161397 0.000000 2.523900 3.652840 4.809055 3.558192 2.557792 3.585700 1.427409 0.000000 4.181226 3.765151 4.547502 3.301066 2.550409 4.056879 1.419982 2.459333 0.000000 1.419499 2.326336 6.075403 4.731380 3.819476 4.677924 2.416649 1.396382 2.775058 0.000000 2.323643 1.419943 6.541659 5.154507 4.332262 5.321644 2.811417 2.456082 2.400606 1.409231 0.000000 6.891437 7.634207 3.059005 2.591076 3.969124 1.545238 4.554205 5.018682 5.205703 5.966601 6.473958 0.000000 3.646706 2.529969 5.919629 4.595852 3.874186 5.093549 2.489642 2.883114 1.421984 2.448236 1.396570 6.165070 0.000000 1.487630 1.487557 8.353164 6.964567 6.126933 6.755479 4.679327 3.684279 4.656041 2.315410 2.313939 7.876581 3.685090 0.000000 6.137297 6.300537 2.173219 1.120692 2.174614 2.163513 2.741286 3.890218 2.952046 4.836013 4.957153 2.802979 4.178939 6.943842 0.000000 5.120169 6.198346 2.695422 2.166862 1.105578 2.762181 2.179791 2.671803 3.454015 4.053990 4.856434 4.229481 4.656612 6.346286 3.075577 0.000000 5.809860 6.218889 2.596587 2.171803 1.109717 3.506766 2.160035 3.356687 2.752033 4.502485 4.812262 4.755217 4.131967 6.754121 2.546761 1.777445 0.000000 4.730223 5.604728 3.416899 2.165287 2.751208 1.106298 2.759022 2.919177 3.589582 3.809430 4.449626 2.174326 4.390330 5.758320 2.485715 3.030604 3.788915 0.000000 5.757302 7.013868 2.686250 2.163616 2.801513 1.108085 3.548854 3.711526 4.694380 4.918665 5.795635 2.186374 5.737389 7.007516 3.074736 2.532131 3.752297 1.785438 0.000000 2.830403 4.499478 4.807752 3.730587 2.785907 3.513342 2.201702 1.093680 3.458758 2.174246 3.448448 4.980663 3.976704 4.220507 4.326727 2.458654 3.675735 2.976692 3.310538 0.000000 5.276280 4.682172 4.297027 3.252657 2.740330 4.307336 2.174155 3.447890 1.096142 3.871137 3.394080 5.291896 2.172326 5.691871 2.676465 3.785109 2.596386 4.061593 5.039848 4.361740 0.000000 6.932284 7.827565 4.075510 3.542453 4.762668 2.196168 5.167991 5.367090 5.871536 6.197436 6.792494 1.105282 6.673794 7.916476 3.782860 4.901783 5.656068 2.481978 2.563412 5.225553 6.098963 0.000000 7.816782 8.622869 2.828301 2.928826 4.374706 2.214126 5.242913 5.798327 5.944124 6.863802 7.407246 1.106641 7.026941 8.865572 3.269094 4.525978 5.017216 3.109723 2.528230 5.670829 5.909890 1.776648 0.000000 7.125317 7.519115 3.410228 2.825808 4.262207 2.200171 4.687562 5.316545 5.037008 6.120497 6.389789 1.106914 5.921444 7.940928 2.580038 4.769415 4.936143 2.567806 3.111488 5.493408 4.988109 1.785871 1.791821 0.000000 7.988188 8.635673 1.023880 2.119088 3.388863 2.680297 4.668714 5.593218 5.311409 6.820223 7.267691 2.707064 6.637160 9.049930 2.586072 3.617068 3.591019 3.722256 2.939621 5.565302 5.018767 3.720645 2.172722 3.029086 0.000000 7.721475 8.214786 1.024993 2.117205 2.672883 3.402752 4.079538 5.208674 4.620438 6.449841 6.797670 4.012398 6.035433 8.737453 2.551523 3.008961 2.365395 4.242726 3.634042 5.303086 4.187074 5.061029 3.760739 4.213118 1.698974 0.000000 4.499217 2.843739 6.630989 5.359845 4.753226 5.942040 3.483523 3.976079 2.203358 3.443778 2.176158 6.877105 1.092986 4.229710 4.769692 5.618455 4.862816 5.267173 6.676210 5.069636 2.524032 7.411600 7.732327 6.486317 7.302010 6.660284 0.000000 2.121420 2.121815 8.863601 7.437685 6.784102 7.038038 5.365154 4.352380 5.342902 3.045202 3.043758 8.006212 4.353902 1.104047 7.378555 7.011226 7.503465 5.976353 7.317875 4.813320 6.360627 7.910699 9.043292 8.041720 9.472807 9.335651 4.824313 0.000000 2.121359 2.121514 9.108320 7.771831 6.783147 7.649301 5.360295 4.349036 5.338303 3.045009 3.044243 8.847418 4.351399 1.103999 7.798687 6.929450 7.319666 6.697994 7.826328 4.808286 6.352217 8.913835 9.803303 8.949515 9.865173 9.428724 4.820064 1.839545 0.000000 1.4889901 0.3199456 0.2998050 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6010 LenP2D= 20273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.208419655070 -632.272827341871 -0.064407686801 -632.460177651388 -0.187350309517 -632.469296692136 -0.009119040747 -632.488701674539 -0.019404982403 -632.489563897194 -0.000862222655 -632.489588058450 -0.000024161257 -632.489595385519 -0.000007327069 -632.489698796146 -0.000103410627 -632.489698748501 0.000000047645 -632.489698996411 -0.000000247910 -632.489699029925 -0.000000033514 -632.489699034717 -0.000000004792 -632.489699034939 -0.000000000222 -632.489699034952 -0.000000000013 -632.489699034959 -0.000000000007 -632.489699035 16 6.305920889289e+02 -3.255054901436e+03 1.101966729307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.59523700e-03 -2.35487593e-01 5.11318679e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 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 0.011066023 0.018599178 -0.007070473 0.023552684 0.002219694 0.007455251 -0.008932411 -0.002249044 -0.006078371 0.004667945 0.008484545 -0.006814938 -0.000871563 -0.000956523 -0.004211784 0.001013902 -0.002482546 0.004450607 -0.022319918 -0.012784440 -0.001967559 0.003641657 0.010707120 -0.006143499 -0.001803911 -0.003035167 0.002341778 -0.042352069 -0.006908803 -0.011713011 -0.025183730 -0.035377619 0.012141677 -0.003268763 0.002947490 -0.000297993 0.003794119 -0.011733006 0.009177535 0.063261603 0.039255912 0.000449487 0.010647461 -0.002697860 0.012928498 -0.005661404 0.004971689 -0.002679851 -0.003782547 -0.006619065 0.001670328 0.008292202 -0.002031035 0.000046947 -0.000414843 -0.000472643 -0.007582450 -0.002869244 0.003508547 -0.003818766 -0.004032728 -0.004013378 0.000223345 0.000082084 0.006489609 0.002362241 -0.007214724 -0.000027953 -0.002164711 -0.000666591 -0.003040443 0.007768651 -0.009146266 0.008167899 0.003704495 -0.000939848 -0.010549482 -0.007844862 0.004701667 -0.003479983 0.003688976 0.000241036 0.004880054 0.005503204 0.004498179 -0.001772747 -0.005524753 0.063261603 0.012401856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.512994196312 -632.513035573930 -0.000041377619 -632.513034276105 0.000001297825 -632.513097145420 -0.000062869315 -632.513097286703 -0.000000141283 -632.513097348587 -0.000000061883 -632.513097389573 -0.000000040986 -632.513097399740 -0.000000010167 -632.513097399813 -0.000000000073 -632.513097399846 -0.000000000033 -632.513097400 10 6.294012766898e+02 -3.215764378528e+03 1.083206435421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 O 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 -0.271566 -0.267796 -0.617019 -0.032463 -0.605166 -0.359409 0.552348 -0.533931 -0.398656 0.193418 0.160994 -0.710985 -0.336514 -0.201870 0.198355 0.229502 0.197864 0.213409 0.205864 0.262239 0.234448 0.223230 0.203385 0.211699 0.269657 0.262223 0.247173 0.234573 0.234994 0.00000 -1.69978015e-01 -1.75870119e-01 3.96528213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4320 -0.4470 1.0079 1.1842 -74.5204 -80.2248 -87.0532 7.3476 -4.5898 -0.2821 6.0790 0.3747 -6.4537 7.3476 -4.5898 -0.2821 52.8962 -16.9339 -3.8270 3.0712 6.7968 9.5859 13.9621 -4.5903 7.0747 2.8489 -3455.0764 -684.5159 -422.5206 195.4936 -124.1893 17.6176 -4.4299 33.4385 -15.4745 -694.7005 -772.1841 -178.9576 24.1028 45.9659 -10.9705 0 -632.5130974 9.502E-9 7.446E-5 4.5196223,0.2785475,-4.7981698,5.4627934,-3.4123741,-0.209745 C01 [X(C11H15N1O2)] -0.169978 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0.000016120 0.000006729 0.000003279 -0.000021383 0.000001603 0.000005534 -0.000013100 -0.000021351 -0.000015052 178.12319999999994 AuxInfo=1/0/N:12,6,9,13,5,8,14,7,4,11,10,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:29OONCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s7;s1s8;s2s10;s6;s9s11;s1s2;s4;s5;s5;s6;s6;s8;s9;s12;s12;s12;s3;s3;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000129870 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:12,6,9,13,5,8,14,7,4,11,10,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:29OONCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s7;s1s8;s2s10;s6;s9s11;s1s2;s4;s5;s5;s6;s6;s8;s9;s12;s12;s12;s3;s3;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8943.inp" -scrdir="/scratch/" chk=000129870-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129870 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 16 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 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 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 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| 0.000351 0.000073 0.031243 0.007793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.852305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.6435895775 170 396 170 52 52 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:12,6,9,13,5,8,14,7,4,11,10,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:29OONCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s7;s1s8;s2s10;s6;s9s11;s1s2;s4;s5;s5;s6;s6;s8;s9;s12;s12;s12;s3;s3;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405547 0.000000 7.277545 7.937558 0.000000 5.956650 6.528848 1.477831 0.000000 5.077116 5.736875 2.454381 1.559962 0.000000 5.663417 6.562939 2.474477 1.546280 2.573293 0.000000 3.775623 4.216662 3.834990 2.584484 1.521121 3.161397 0.000000 2.523901 3.652840 4.809055 3.558191 2.557792 3.585699 1.427409 0.000000 4.181225 3.765151 4.547503 3.301066 2.550410 4.056879 1.419982 2.459333 0.000000 1.419498 2.326336 6.075404 4.731380 3.819476 4.677925 2.416650 1.396383 2.775058 0.000000 2.323642 1.419943 6.541660 5.154507 4.332263 5.321644 2.811418 2.456083 2.400606 1.409231 0.000000 6.891436 7.634207 3.059005 2.591075 3.969123 1.545238 4.554205 5.018681 5.205702 5.966601 6.473958 0.000000 3.646705 2.529969 5.919630 4.595851 3.874186 5.093549 2.489642 2.883115 1.421984 2.448236 1.396569 6.165069 0.000000 1.487630 1.487556 8.353164 6.964566 6.126933 6.755479 4.679326 3.684279 4.656040 2.315409 2.313939 7.876580 3.685089 0.000000 6.137297 6.300537 2.173219 1.120692 2.174613 2.163513 2.741286 3.890218 2.952046 4.836013 4.957153 2.802978 4.178939 6.943841 0.000000 5.120169 6.198347 2.695422 2.166862 1.105578 2.762181 2.179791 2.671803 3.454015 4.053991 4.856435 4.229481 4.656612 6.346285 3.075577 0.000000 5.809860 6.218889 2.596587 2.171804 1.109717 3.506766 2.160035 3.356687 2.752033 4.502485 4.812262 4.755217 4.131967 6.754121 2.546761 1.777445 0.000000 4.730223 5.604729 3.416899 2.165286 2.751207 1.106298 2.759022 2.919176 3.589581 3.809430 4.449626 2.174326 4.390330 5.758320 2.485714 3.030603 3.788915 0.000000 5.757302 7.013868 2.686250 2.163615 2.801512 1.108085 3.548853 3.711525 4.694379 4.918666 5.795635 2.186374 5.737389 7.007516 3.074735 2.532131 3.752297 1.785437 0.000000 2.830403 4.499478 4.807752 3.730587 2.785907 3.513342 2.201702 1.093680 3.458758 2.174247 3.448449 4.980662 3.976704 4.220507 4.326727 2.458654 3.675735 2.976691 3.310537 0.000000 5.276280 4.682172 4.297027 3.252656 2.740330 4.307336 2.174155 3.447890 1.096142 3.871137 3.394080 5.291895 2.172326 5.691871 2.676464 3.785109 2.596386 4.061592 5.039847 4.361740 0.000000 6.932284 7.827565 4.075511 3.542453 4.762668 2.196169 5.167991 5.367090 5.871536 6.197436 6.792494 1.105283 6.673794 7.916476 3.782860 4.901783 5.656068 2.481978 2.563412 5.225552 6.098963 0.000000 7.816781 8.622869 2.828301 2.928825 4.374705 2.214125 5.242912 5.798327 5.944123 6.863802 7.407246 1.106641 7.026941 8.865571 3.269094 4.525977 5.017215 3.109722 2.528230 5.670828 5.909889 1.776648 0.000000 7.125317 7.519115 3.410228 2.825808 4.262207 2.200172 4.687562 5.316545 5.037008 6.120497 6.389790 1.106913 5.921444 7.940928 2.580038 4.769415 4.936143 2.567806 3.111488 5.493408 4.988109 1.785871 1.791821 0.000000 7.988187 8.635672 1.023880 2.119088 3.388863 2.680296 4.668713 5.593217 5.311408 6.820223 7.267691 2.707063 6.637160 9.049929 2.586071 3.617067 3.591018 3.722255 2.939621 5.565301 5.018766 3.720645 2.172721 3.029086 0.000000 7.721475 8.214787 1.024992 2.117206 2.672883 3.402751 4.079538 5.208674 4.620438 6.449842 6.797670 4.012397 6.035433 8.737453 2.551523 3.008962 2.365395 4.242725 3.634042 5.303086 4.187074 5.061029 3.760739 4.213118 1.698974 0.000000 4.499217 2.843739 6.630989 5.359845 4.753227 5.942040 3.483523 3.976079 2.203359 3.443777 2.176158 6.877104 1.092986 4.229709 4.769692 5.618456 4.862817 5.267173 6.676209 5.069637 2.524032 7.411599 7.732327 6.486316 7.302009 6.660284 0.000000 2.121420 2.121815 8.863602 7.437684 6.784103 7.038039 5.365154 4.352381 5.342902 3.045202 3.043758 8.006212 4.353902 1.104047 7.378555 7.011226 7.503466 5.976353 7.317875 4.813320 6.360627 7.910699 9.043292 8.041720 9.472807 9.335652 4.824312 0.000000 2.121359 2.121514 9.108320 7.771831 6.783147 7.649301 5.360296 4.349037 5.338303 3.045009 3.044243 8.847418 4.351399 1.104000 7.798687 6.929450 7.319667 6.697994 7.826328 4.808286 6.352217 8.913835 9.803303 8.949516 9.865173 9.428724 4.820064 1.839545 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:12,6,9,13,5,8,14,7,4,11,10,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:29OONCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s7;s1s8;s2s10;s6;s9s11;s1s2;s4;s5;s5;s6;s6;s8;s9;s12;s12;s12;s3;s3;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4889904 0.3199456 0.2998050 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= 6555 NPrTT= 33235 LenC2= 6010 LenP2D= 20273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.254180042764 -632.308417644427 -0.054237601664 -632.483739667503 -0.175322023076 -632.491930507957 -0.008190840454 -632.511987581224 -0.020057073267 -632.512994802317 -0.001007221093 -632.513037376038 -0.000042573722 -632.513046193066 -0.000008817028 -632.513091869478 -0.000045676412 -632.513091668468 0.000000201010 -632.513092136151 -0.000000467683 -632.513092184342 -0.000000048190 -632.513092187689 -0.000000003347 -632.513092187816 -0.000000000128 -632.513092187848 -0.000000000032 -632.513092187852 -0.000000000003 -632.513092188 16 6.294012861967e+02 -3.215764441805e+03 1.083206473843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148964. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.84D+02 9.65D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 9.55D+01 1.94D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 6.20D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 4.23D-04 2.36D-03. 51 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 3.56D-08 2.22D-05. 6 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 1.46D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 4.63D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.179 15.263 115.545 9.958 -11.243 99.366 290.464 39.590 214.101 32.072 -49.076 185.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1267.400S Wed Jul 5 01:44:49 2017 -18.80814 -18.80781 -13.96677 -10.01588 -9.96669 -9.96567 -9.92447 -9.91430 -9.91296 -9.90937 -9.90429 -9.89321 -9.88352 -9.88173 -1.02478 -0.94174 -0.80121 -0.78448 -0.71127 -0.68610 -0.68225 -0.64813 -0.60788 -0.57247 -0.56192 -0.54264 -0.50271 -0.46494 -0.45948 -0.45867 -0.44725 -0.43572 -0.41384 -0.39869 -0.39185 -0.37756 -0.36025 -0.35949 -0.35582 -0.35147 -0.32008 -0.31651 -0.31460 -0.31221 -0.30180 -0.29562 -0.28868 -0.28288 -0.26169 -0.21767 -0.17903 -0.17165 -0.03579 -0.02625 0.02815 0.05277 0.06449 0.07055 0.09331 0.10115 0.10407 0.11740 0.12139 0.13062 0.13199 0.13919 0.14425 0.15416 0.16430 0.17096 0.17421 0.17942 0.18340 0.19446 0.20021 0.20753 0.22108 0.22316 0.22850 0.23793 0.24167 0.24559 0.24774 0.27770 0.28279 0.29506 0.30154 0.31017 0.31307 0.32138 0.33379 0.34019 0.35109 0.36350 0.37272 0.38210 0.38314 0.38962 0.39814 0.40818 0.41363 0.42034 0.43198 0.44258 0.44623 0.46712 0.48807 0.49422 0.51526 0.51937 0.52623 0.54468 0.57574 0.59865 0.62140 0.62808 0.63415 0.66730 0.70300 0.72840 0.75104 0.75938 0.78474 0.79136 0.81800 0.82840 0.83563 0.87712 0.92127 0.93009 0.93542 0.94935 0.95682 0.98539 1.00373 1.01068 1.04133 1.05565 1.06462 1.07631 1.09261 1.10746 1.12522 1.13942 1.16045 1.18792 1.20089 1.21027 1.21902 1.33060 1.35718 1.39139 1.43396 1.46400 1.74545 1.75506 22.29687 22.45650 22.50514 22.54383 22.56898 22.61462 22.64483 22.67012 22.68671 22.70585 22.78038 31.49186 41.53228 41.54504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 -0.271584 -0.267820 -0.617031 -0.032457 -0.605156 -0.359446 0.552400 -0.533912 -0.398694 0.193393 0.160985 -0.710976 -0.336484 -0.201825 0.198369 0.229495 0.197860 0.213416 0.205871 0.262238 0.234451 0.223229 0.203383 0.211697 0.269660 0.262225 0.247166 0.234567 0.234979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.271584 -0.267820 -0.085146 0.165913 -0.177800 0.059841 0.552400 -0.271674 -0.164244 0.193393 0.160985 -0.072666 -0.089318 0.267722 0.00000 -1.79778472e-01 -1.71829115e-01 3.93950362e-01 1.78178676e+02 1.52629472e+01 1.15544525e+02 9.95835517e+00 -1.12432346e+01 9.93655942e+01 -65.9289 -7.5444 -0.0009 -0.0008 -0.0008 4.5458 11.5903 29.4047 48.9970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.9116 29.3862 48.9799 66.2088 104.7587 165.5072 210.1735 218.2493 231.4096 256.4225 285.1518 308.9748 324.5198 411.6369 419.1401 439.6632 470.5763 524.5179 583.8132 594.0597 632.9127 678.6835 717.3631 753.8906 767.5878 776.6925 804.2094 822.2864 842.0898 875.6996 904.4041 928.7529 935.0934 968.1760 978.8876 1007.9961 1052.9672 1056.9891 1064.4292 1072.2156 1118.9861 1127.5931 1137.2945 1179.8753 1196.6071 1207.6389 1253.8177 1267.2705 1269.7624 1285.4042 1313.4353 1351.8876 1364.7016 1373.8814 1387.9497 1397.4191 1437.8999 1453.5800 1464.3705 1476.5822 1477.2918 1487.6684 1488.4322 1609.7449 1628.9378 1635.5576 2844.7609 2969.2296 2970.8377 2985.2119 3008.2481 3038.8442 3046.1101 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