Gaussian 09 GINC-KIMIK2019 CBGUSER 000017076 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:8,9,3,4,14,12,13,10,11,5,7,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s5;s3;s4;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12589.inp" -scrdir="/scratch/" chk=000017076.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 000017076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 5 5 5 5 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 6 3 4 6 8 15 16 9 17 18 6 7 19 20 10 11 21 22 23 24 25 26 12 27 13 28 14 29 14 30 31 1.2343 1.4612 1.4577 1.3996 1.5147 1.0958 1.0952 1.5148 1.092 1.0963 1.5216 1.509 1.0963 1.094 1.3863 1.3863 1.0947 1.0952 1.0943 1.0951 1.0935 1.0947 1.3949 1.0862 1.3949 1.0862 1.3948 1.0861 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 2 8 8 15 2 2 2 9 9 17 6 6 6 7 7 19 1 1 2 5 5 10 3 3 3 21 21 22 4 4 4 24 24 25 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 6 8 15 16 15 16 16 9 17 18 17 18 18 7 19 20 19 20 20 2 5 5 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 115.121 122.4391 122.4399 111.4894 108.3839 109.7334 108.7402 111.0031 107.3602 111.4885 111.1372 108.9285 109.5077 109.8061 105.8099 113.3584 108.9906 110.1271 107.9792 108.7246 107.4752 123.2183 120.6745 116.1073 119.3705 119.3771 121.2524 111.3095 111.1119 110.3885 107.6271 108.12 108.155 111.0344 112.2906 110.2324 107.2564 107.7988 108.053 119.3776 121.1577 119.4646 119.3637 121.2063 119.4299 119.9993 120.0064 119.9942 120.0063 120.0006 119.9931 120.0007 120.0008 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 3 3 3 6 6 6 3 3 4 4 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 7 7 19 19 20 20 6 6 19 19 20 20 5 5 11 11 5 5 10 10 7 7 27 27 7 7 28 28 10 10 29 29 11 11 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 15 16 8 15 16 9 17 18 9 17 18 1 5 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 10 11 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 90.0011 -150.3496 -33.3967 -90.0049 29.6445 146.5973 89.9968 -147.5257 -31.3336 -89.9972 32.4803 148.6723 0.0041 179.9976 179.9977 -0.0088 -61.1475 58.7891 178.7782 179.4143 -60.6492 59.3399 61.5254 -178.538 -58.5489 -61.8492 58.2261 178.7595 174.7419 -65.1828 55.3506 58.9693 179.0447 -60.422 -1.3762 178.63 118.9026 -61.0912 -123.4288 56.5774 -89.9767 89.9999 149.172 -30.8514 32.854 -147.1693 179.9856 0.1263 0.0095 -179.8499 -179.9799 -0.1476 -0.0037 179.8286 -0.0072 -179.965 179.8545 -0.1033 -0.0043 179.9483 -179.8396 0.1129 -0.0006 -179.9716 179.9572 -0.0138 0.0064 179.9773 -179.9461 0.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6473 LenP2D= 21619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.03D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00266 0.00421 0.00558 0.00577 0.00889 0.00941 0.01813 0.02081 0.02156 0.02161 0.02163 0.02176 0.02212 0.02220 0.02227 0.02340 0.03985 0.04364 0.04454 0.04928 0.05305 0.05621 0.05644 0.05675 0.05727 0.05810 0.06431 0.09530 0.09694 0.09753 0.12743 0.12805 0.13144 0.15026 0.15838 0.15947 0.15986 0.15995 0.16000 0.16003 0.16029 0.16072 0.16175 0.16310 0.21706 0.21879 0.21954 0.22306 0.22960 0.23188 0.24181 0.25334 0.26664 0.28388 0.29742 0.30947 0.31505 0.32875 0.34008 0.34150 0.34182 0.34201 0.34239 0.34267 0.34314 0.34344 0.34377 0.34435 0.34767 0.34924 0.35161 0.35265 0.35272 0.35286 0.35557 0.37433 0.38799 0.42399 0.43119 0.46195 0.46291 0.47271 0.47669 0.51133 0.51345 0.85860 RFO step: Lambda=-1.13712410D-07. 1 2 3 0.00169077 0.00000137 0.00000000 0.00000203 0.00000187 0.00000187 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.40225 2.80720 2.79782 2.63090 2.91637 2.08386 2.09117 2.92095 2.08499 2.09153 2.92726 2.87588 2.09871 2.08516 2.67850 2.68139 2.08992 2.08450 2.08930 2.08760 2.08749 2.08955 2.67255 2.07434 2.66825 2.06723 2.67024 2.07130 2.67388 2.07120 2.07119 2.04032 2.05757 2.18504 1.96488 1.87743 1.88385 1.91178 1.93167 1.89207 1.97750 1.91764 1.87579 1.92557 1.91163 1.85075 1.99344 1.85988 1.93069 1.91349 1.90265 1.85860 2.11166 2.12813 2.04303 2.09260 2.11871 2.07166 1.94765 1.91953 1.92546 1.89567 1.88456 1.88956 1.93520 1.93937 1.92996 1.87979 1.88701 1.89064 2.11073 2.08670 2.08575 2.10282 2.08268 2.09737 2.09355 2.09253 2.09710 2.10189 2.08844 2.09285 2.08571 2.09853 2.09895 1.54782 -2.62757 -0.58930 -1.57095 0.53684 2.57511 1.52910 -2.59148 -0.58523 -1.63717 0.52544 2.53169 0.02580 3.13912 -3.09090 0.02242 -1.01809 1.08692 -3.11310 -3.10607 -1.00106 1.08211 1.09187 -3.08630 -1.00313 -0.99732 1.09272 -3.09024 3.12760 -1.06555 1.03467 1.09671 -3.09644 -0.99622 -0.45916 2.71099 1.65634 -1.45669 -2.61342 0.55674 -2.10397 1.06011 2.09364 -1.02546 0.06534 -3.05376 -3.11721 0.02454 0.00249 -3.13894 3.11580 -0.05278 -0.00356 3.11105 0.00089 -3.14133 -3.14086 0.00010 0.00126 3.13833 -3.11311 0.02395 -0.00322 3.13995 3.13900 -0.00102 0.00216 -3.14101 -3.13489 0.00513 0.00010 0.00001 0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00005 0.00006 -0.00010 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00004 -0.00003 0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00010 0.00002 0.00007 0.00022 -0.00001 0.00001 0.00005 -0.00006 0.00002 -0.00001 -0.00035 -0.00001 0.00006 0.00007 0.00006 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00010 0.00008 -0.00020 0.00005 0.00001 0.00010 0.00009 -0.00014 -0.00012 0.00001 -0.00001 -0.00014 0.00018 -0.00007 0.00003 0.00035 0.00008 -0.00006 -0.00010 -0.00010 -0.00020 0.00008 0.00002 -0.00011 -0.00028 0.00037 -0.00010 0.00010 -0.00006 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00007 -0.00008 0.00000 0.00003 0.00000 0.00009 0.00003 -0.00012 0.00000 -0.00003 0.00002 -0.00002 -0.00008 0.00010 0.00010 -0.00013 0.00003 -0.00008 0.00006 0.00002 -0.00092 -0.00077 -0.00085 -0.00152 -0.00137 -0.00145 0.00069 0.00092 0.00087 0.00135 0.00157 0.00152 -0.00017 -0.00006 -0.00084 -0.00073 0.00000 0.00000 -0.00004 -0.00011 -0.00011 -0.00015 0.00006 0.00007 0.00002 -0.00033 -0.00030 -0.00031 -0.00046 -0.00043 -0.00043 -0.00055 -0.00052 -0.00052 0.00110 0.00098 0.00124 0.00113 0.00102 0.00091 -0.00030 -0.00011 -0.00057 -0.00037 -0.00021 -0.00002 0.00017 0.00028 -0.00002 0.00009 -0.00013 -0.00026 0.00006 -0.00007 -0.00008 -0.00002 -0.00019 -0.00013 0.00000 -0.00007 0.00012 0.00006 0.00014 -0.00005 0.00007 -0.00011 -0.00009 0.00009 -0.00003 0.00015 0.00001 -0.00009 0.00003 0.00000 0.00005 -0.00005 0.00000 -0.00002 -0.00001 0.00002 -0.00004 -0.00007 0.00008 -0.00006 0.00008 -0.00008 -0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00009 0.00015 -0.00026 0.00000 -0.00032 0.00002 0.00002 0.00018 0.00009 0.00010 -0.00011 0.00013 -0.00009 -0.00002 -0.00001 -0.00006 -0.00009 0.00009 0.00020 -0.00001 -0.00013 -0.00001 -0.00002 0.00002 0.00002 0.00004 -0.00006 -0.00003 0.00012 -0.00004 -0.00003 -0.00006 0.00004 -0.00004 0.00012 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 -0.00004 0.00003 0.00007 0.00005 -0.00012 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00181 -0.00200 -0.00205 -0.00129 -0.00148 -0.00153 0.00076 0.00063 0.00063 0.00020 0.00007 0.00007 -0.00004 -0.00030 0.00052 0.00026 0.00012 0.00014 0.00024 0.00051 0.00053 0.00063 0.00028 0.00030 0.00040 0.00004 0.00007 0.00009 0.00018 0.00021 0.00023 0.00026 0.00029 0.00030 0.00051 0.00077 0.00066 0.00092 0.00050 0.00076 0.00060 0.00018 0.00061 0.00018 0.00066 0.00024 -0.00026 -0.00035 0.00016 0.00007 0.00022 0.00046 -0.00020 0.00004 0.00005 -0.00002 0.00014 0.00007 0.00003 0.00008 -0.00021 -0.00017 -0.00022 0.00006 -0.00015 0.00013 0.00018 -0.00010 0.00013 -0.00014 0.00011 -0.00007 0.00009 0.00022 0.00004 -0.00003 0.00006 -0.00008 0.00002 0.00001 -0.00039 -0.00008 0.00013 0.00001 0.00014 -0.00014 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00008 0.00000 -0.00002 0.00020 0.00025 -0.00045 0.00005 -0.00030 0.00013 0.00011 0.00004 -0.00003 0.00011 -0.00013 -0.00001 0.00008 -0.00009 0.00002 0.00028 0.00000 0.00003 0.00010 -0.00011 -0.00033 0.00008 0.00001 -0.00009 -0.00026 0.00042 -0.00015 0.00007 0.00005 -0.00007 -0.00004 -0.00006 0.00005 -0.00006 0.00019 -0.00010 -0.00002 0.00002 -0.00004 0.00010 -0.00001 -0.00008 0.00008 0.00003 -0.00010 -0.00001 -0.00010 0.00011 0.00007 -0.00013 0.00006 -0.00008 0.00007 0.00001 -0.00273 -0.00277 -0.00290 -0.00281 -0.00285 -0.00298 0.00145 0.00154 0.00149 0.00155 0.00164 0.00160 -0.00021 -0.00037 -0.00032 -0.00047 0.00012 0.00015 0.00020 0.00040 0.00042 0.00047 0.00034 0.00037 0.00042 -0.00029 -0.00023 -0.00022 -0.00028 -0.00021 -0.00020 -0.00029 -0.00023 -0.00022 0.00160 0.00176 0.00190 0.00205 0.00152 0.00167 0.00030 0.00007 0.00004 -0.00019 0.00045 0.00022 -0.00009 -0.00007 0.00014 0.00016 0.00009 0.00020 -0.00014 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 0.00003 0.00001 -0.00009 -0.00011 -0.00008 0.00002 -0.00008 0.00002 0.00008 -0.00001 0.00010 0.00001 2.40236 2.80713 2.79792 2.63112 2.91641 2.08383 2.09122 2.92086 2.08500 2.09154 2.92687 2.87580 2.09884 2.08517 2.67864 2.68125 2.08991 2.08451 2.08928 2.08757 2.08749 2.08955 2.67249 2.07435 2.66825 2.06724 2.67028 2.07129 2.67381 2.07120 2.07117 2.04053 2.05782 2.18459 1.96493 1.87712 1.88397 1.91189 1.93171 1.89204 1.97761 1.91752 1.87579 1.92565 1.91154 1.85077 1.99373 1.85988 1.93071 1.91359 1.90254 1.85827 2.11174 2.12814 2.04295 2.09234 2.11913 2.07151 1.94772 1.91959 1.92539 1.89563 1.88450 1.88961 1.93514 1.93957 1.92987 1.87977 1.88704 1.89059 2.11083 2.08668 2.08567 2.10290 2.08270 2.09727 2.09354 2.09243 2.09721 2.10196 2.08831 2.09291 2.08563 2.09860 2.09896 1.54509 -2.63034 -0.59220 -1.57377 0.53398 2.57213 1.53055 -2.58993 -0.58374 -1.63562 0.52708 2.53328 0.02558 3.13875 -3.09121 0.02195 -1.01797 1.08706 -3.11290 -3.10567 -1.00064 1.08258 1.09222 -3.08593 -1.00271 -0.99761 1.09249 -3.09047 3.12732 -1.06576 1.03447 1.09641 -3.09667 -0.99644 -0.45756 2.71275 1.65824 -1.45464 -2.61190 0.55841 -2.10368 1.06018 2.09368 -1.02565 0.06579 -3.05354 -3.11730 0.02447 0.00264 -3.13878 3.11589 -0.05258 -0.00370 3.11102 0.00086 -3.14136 -3.14091 0.00005 0.00129 3.13833 -3.11320 0.02384 -0.00330 3.13996 3.13892 -0.00100 0.00224 -3.14102 -3.13479 0.00514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.005923 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.601774e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 5 5 5 5 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 6 3 4 6 8 15 16 9 17 18 6 7 19 20 10 11 21 22 23 24 25 26 12 27 13 28 14 29 14 30 31 1.2712 1.4855 1.4805 1.3922 1.5433 1.1027 1.1066 1.5457 1.1033 1.1068 1.549 1.5219 1.1106 1.1034 1.4174 1.4189 1.1059 1.1031 1.1056 1.1047 1.1047 1.1057 1.4143 1.0977 1.412 1.0939 1.413 1.0961 1.415 1.096 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 2 8 8 15 2 2 2 9 9 17 6 6 6 7 7 19 1 1 2 5 5 10 3 3 3 21 21 22 4 4 4 24 24 25 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 6 8 15 16 15 16 16 9 17 18 17 18 18 7 19 20 19 20 20 2 5 5 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 116.902 117.8902 125.1935 112.5792 107.5687 107.9365 109.5369 110.6763 108.4078 113.3023 109.8728 107.4751 110.3269 109.5282 106.0402 114.2159 106.5635 110.6202 109.6351 109.0138 106.4902 120.9893 121.9328 117.0573 119.897 121.3932 118.6976 111.5922 109.9812 110.321 108.6137 107.9775 108.2637 110.879 111.1179 110.5788 107.7039 108.1178 108.3256 120.9362 119.5589 119.5049 120.4827 119.3285 120.1706 119.9514 119.8934 120.1552 120.4292 119.6585 119.9117 119.5024 120.2366 120.261 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 6 6 6 3 3 3 6 6 6 3 3 4 4 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 7 7 19 19 20 20 6 6 19 19 20 20 5 5 11 11 5 5 10 10 7 7 27 27 7 7 28 28 10 10 29 29 11 11 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 15 16 8 15 16 9 17 18 9 17 18 1 5 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 10 11 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 88.6837 -150.5489 -33.7644 -90.009 30.7584 147.5428 87.6112 -148.4807 -33.5313 -93.8027 30.1054 145.0549 1.4782 179.8582 -177.0953 1.2847 -58.3323 62.2758 -178.3675 -177.9647 -57.3566 62.0002 62.5598 -176.8321 -57.4753 -57.1422 62.6083 -177.058 179.1981 -61.0514 59.2823 62.8366 -177.4128 -57.0791 -26.308 155.3284 94.9012 -83.4624 -149.7377 31.8987 -120.5489 60.74 119.9567 -58.7544 3.7436 -174.9675 -178.6028 1.4063 0.1429 -179.848 178.5221 -3.0241 -0.204 178.2498 0.0509 -179.985 -179.9582 0.0058 0.0725 179.8128 -178.3683 1.3721 -0.1846 179.9057 179.8515 -0.0582 0.1238 -179.9665 -179.6159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:8,9,3,4,14,12,13,10,11,5,7,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s5;s3;s4;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318378 0.000000 2.866524 1.461156 0.000000 3.645109 1.457738 2.463426 0.000000 2.398925 2.479549 3.859585 2.854326 0.000000 1.234276 1.399555 2.507506 2.504501 1.521577 0.000000 2.768677 3.803119 5.039442 4.358551 1.508969 2.532357 0.000000 3.521614 2.459861 1.514723 3.266690 4.617776 3.322189 5.722458 0.000000 4.404738 2.457107 3.266349 1.514795 3.465811 3.319321 4.871624 4.416604 0.000000 3.396104 4.591761 5.743709 5.166070 2.500144 3.347468 1.386290 6.645089 5.327737 0.000000 3.378353 4.607841 5.758296 5.194218 2.500272 3.347798 1.386342 6.125654 5.961573 2.416177 0.000000 4.387031 5.892188 6.974377 6.531863 3.781964 4.576048 2.400975 7.788609 6.720621 1.394876 2.789975 0.000000 4.373179 5.904666 6.986324 6.554118 3.781982 4.576202 2.400879 7.350389 7.233368 2.789725 1.394910 2.416022 0.000000 4.800161 6.450440 7.520047 7.127355 4.281293 5.080172 2.772324 8.099262 7.558758 2.415923 2.416185 1.394800 1.394972 0.000000 2.535215 2.084659 1.095835 3.330566 4.103629 2.623404 5.045104 2.135838 3.913302 5.568119 5.792890 6.701597 6.889387 7.289794 0.000000 3.826816 2.101188 1.095173 2.556229 4.538090 3.340029 5.819322 2.164010 2.973995 6.425311 6.655658 7.713455 7.906293 8.373149 1.765345 0.000000 3.890000 2.113185 3.342319 1.092011 2.488610 2.678542 3.955369 3.909124 2.142862 4.902504 4.655152 6.222529 6.029569 6.699282 4.170897 3.601495 0.000000 4.365701 2.088911 2.530737 1.096252 3.840158 3.337294 5.332441 2.960567 2.149819 6.217966 6.036466 7.567286 7.418856 8.090236 3.577054 2.408222 1.745440 0.000000 3.091215 2.759644 4.151925 2.797472 1.096348 2.145429 2.121384 4.630312 3.683486 3.331341 2.602282 4.482754 3.971026 4.736104 4.614513 4.823148 2.079015 3.617490 0.000000 3.126125 2.744467 4.146255 2.747906 1.093970 2.158131 2.129228 5.136272 2.871485 2.623345 3.330032 3.989265 4.485621 4.746937 4.422662 4.594292 2.440323 3.825956 1.766090 0.000000 4.226262 2.746298 2.167479 3.068902 4.817936 3.764271 6.045354 1.094710 4.331331 7.078057 6.395678 8.268698 7.692653 8.538767 3.059756 2.530723 3.584781 2.465293 4.602439 5.285836 0.000000 3.095336 2.725462 2.165393 3.731526 4.399378 3.134858 5.291873 1.095206 5.005495 6.290675 5.488486 7.315351 6.638123 7.467301 2.488923 3.078258 4.153096 3.617466 4.379825 5.119781 1.767481 0.000000 4.287130 3.405896 2.155662 4.199065 5.637355 4.263440 6.691698 1.094320 5.190900 7.539406 7.093841 8.648957 8.263386 8.973573 2.469230 2.498062 4.932801 3.788763 5.710692 6.124527 1.772310 1.773103 0.000000 4.674694 2.745731 3.067246 2.164419 4.243649 3.767087 5.602331 4.327240 1.095113 5.954975 6.727741 7.333107 7.973343 8.235914 3.610302 2.466841 3.060068 2.493377 4.582623 3.711190 4.356122 5.072158 4.906903 0.000000 4.174441 2.736282 3.737391 2.178712 3.037559 3.149543 4.265012 5.014556 1.093457 4.498833 5.487798 5.871334 6.659437 6.821030 4.150886 3.621668 2.544074 3.077137 3.490838 2.210542 5.084574 5.451942 5.823684 1.762206 0.000000 5.406237 3.401858 4.197689 2.154021 4.164407 4.259522 5.559867 5.189264 1.094668 6.033434 6.599159 7.409048 7.876556 8.228763 4.939501 3.806934 2.451726 2.490447 4.184558 3.482731 4.909232 5.816157 5.955817 1.769308 1.770825 0.000000 3.581209 4.472915 5.579070 4.966153 2.715875 3.417485 2.158675 6.680271 4.833862 1.086220 3.404074 2.148512 3.875909 3.396629 5.373135 6.109511 4.852536 6.051123 3.682011 2.447044 7.134169 6.490368 7.530239 5.368216 3.890164 5.544061 0.000000 3.551528 4.503037 5.606429 5.019099 2.716922 3.418721 2.159251 5.727600 6.011161 3.404414 1.086249 3.876181 2.148194 3.396664 5.781787 6.535053 4.397782 5.714929 2.418567 3.673536 5.874660 5.028185 6.714641 6.804577 5.722869 6.594692 4.308035 0.000000 5.148040 6.646530 7.673121 7.278853 4.652738 5.379354 3.386822 8.595142 7.288716 2.154181 3.876057 1.086082 3.400213 2.153984 7.316928 8.343975 7.040474 8.341514 5.430698 4.690814 9.125302 8.174723 9.409578 7.829330 6.354521 7.970131 2.472324 4.962259 0.000000 5.126927 6.666149 7.692360 7.314338 4.652738 5.379521 3.386649 7.878842 8.114837 3.875713 2.154072 3.400090 1.085989 2.154048 7.620718 8.658988 6.735257 8.100900 4.668885 5.430029 8.180323 7.072361 8.771605 8.872844 7.612091 8.731152 4.961894 2.471657 4.296963 0.000000 5.766575 7.512059 8.540730 8.212652 5.367335 6.131506 3.858366 9.091481 8.626156 3.400119 3.400328 2.154021 2.154150 1.086042 8.256833 9.407270 7.779713 9.172950 5.800474 5.811682 9.557412 8.415552 9.935552 9.289627 7.862433 9.290872 4.292063 4.291928 2.480781 2.480849 0.000000 1.4483514 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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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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|30 H 1S|2S|31 H 1S|2S 1.13245 0.85924 0.96939 0.84833 1.28248 1.06762 1.05413 0.41500 0.28473 0.32166 1.15918 0.83110 0.81991 0.67881 0.95479 1.04824 1.08733 0.03597 0.21527 0.27788 1.17426 0.81429 0.73609 0.60663 0.85932 0.88489 0.91683 0.12020 0.09294 0.16337 1.17425 0.81426 0.73587 0.62088 0.94583 0.83521 0.88445 0.16359 0.06152 0.14192 1.17417 0.81400 0.72087 0.73321 0.88428 0.91818 0.92193 0.12669 0.20215 0.21733 1.17451 0.81416 0.78924 0.21344 0.85963 0.83813 0.80284 0.04083 0.10120 0.13606 1.17435 0.81388 0.75821 0.35486 0.88871 0.84448 0.87469 -0.14186 -0.02174 -0.09582 1.17421 0.81435 0.72865 0.66231 0.93105 0.89267 0.90590 0.22778 0.15031 0.17911 1.17421 0.81435 0.72875 0.65969 0.93056 0.88506 0.91445 0.23361 0.13178 0.18978 1.17434 0.81399 0.75328 0.52569 0.91983 0.85012 0.86981 0.09771 0.24396 0.16503 1.17434 0.81400 0.75363 0.52368 0.92009 0.83898 0.88053 0.10087 0.17755 0.22966 1.17438 0.81411 0.75628 0.50436 0.91680 0.83480 0.87300 0.03771 0.14987 0.17630 1.17438 0.81410 0.75618 0.50502 0.91659 0.83923 0.86866 0.03648 0.20247 0.12499 1.17438 0.81414 0.75519 0.51422 0.93085 0.83388 0.86195 0.15469 0.13065 0.07675 0.51372 0.22819 0.52092 0.26900 0.52322 0.24178 0.51977 0.25148 0.51481 0.25191 0.51644 0.24784 0.51575 0.27981 0.51208 0.23481 0.51377 0.26775 0.51426 0.26403 0.51578 0.25668 0.51372 0.26689 0.52154 0.24346 0.52150 0.24320 0.52135 0.25129 0.52139 0.25102 0.52088 0.24914 2.7615 2.4582 1.8791 4.1473 -70.7006 -85.5104 -83.3621 2.9386 1.8931 -5.0418 9.1571 -5.6527 -3.5044 2.9386 1.8931 -5.0418 -23.8614 -2.2121 -1.4111 -6.3392 -13.0786 -13.0209 -11.9097 0.5312 1.9831 15.3124 -3647.9945 -808.6811 -371.5961 45.2041 17.7029 -1.0897 3.8212 -3.3229 -2.6041 -781.5287 -699.3998 -189.9419 -17.8394 -5.6098 -0.1657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:8,9,3,4,14,12,13,10,11,5,7,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s5;s3;s4;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318774 0.000000 2.750865 1.485506 0.000000 3.700721 1.480545 2.527649 0.000000 2.469533 2.509936 3.878543 2.955152 0.000000 1.271215 1.392215 2.465736 2.550729 1.549041 0.000000 2.916061 3.803659 5.012361 4.401922 1.521852 2.578655 0.000000 3.409388 2.519708 1.543278 3.352414 4.667279 3.315782 5.854819 0.000000 4.558354 2.528192 3.354690 1.545698 3.662916 3.449845 4.863840 4.513622 0.000000 4.091710 4.707169 5.947252 5.070496 2.544685 3.670326 1.417403 6.981496 5.131150 0.000000 2.988424 4.566993 5.555300 5.422217 2.564974 3.190466 1.418928 6.173878 6.077889 2.440058 0.000000 5.038109 6.005678 7.152697 6.467345 3.852203 4.872462 2.463772 8.174147 6.483299 1.414253 2.825975 0.000000 4.186234 5.892365 6.826469 6.743094 3.860241 4.516980 2.457578 7.491879 7.253126 2.815939 1.411975 2.442947 0.000000 5.081005 6.512908 7.540078 7.196237 4.369918 5.220950 2.848408 8.401547 7.433795 2.447901 2.453473 1.413032 1.414958 0.000000 2.368440 2.100399 1.102734 3.384861 4.066171 2.548538 4.915177 2.176225 4.006532 5.827300 5.297142 6.893730 6.448075 7.169586 0.000000 3.735219 2.108028 1.106598 2.602203 4.574912 3.308632 5.746117 2.193687 3.021216 6.511549 6.444172 7.749093 7.689353 8.276512 1.791998 0.000000 3.954878 2.126011 3.400688 1.103328 2.578900 2.719086 4.061009 4.001128 2.188916 4.733344 5.110169 6.140923 6.432029 6.875068 4.208498 3.653814 0.000000 4.361447 2.097890 2.591005 1.106790 3.921096 3.349301 5.406877 3.017300 2.181258 6.153251 6.327030 7.548889 7.687670 8.227610 3.637830 2.475881 1.765546 0.000000 2.989122 2.935049 4.276242 3.199433 1.110587 2.147974 2.164558 4.730802 4.195712 3.264297 2.861066 4.477523 4.186828 4.850361 4.620402 5.035939 2.535699 3.979646 0.000000 3.311681 2.653165 4.111286 2.582464 1.103420 2.195668 2.151220 5.063544 2.930705 2.595533 3.455373 4.007425 4.607042 4.832839 4.433376 4.567604 2.142524 3.638433 1.773873 0.000000 4.137198 2.794901 2.204763 3.145920 4.883743 3.763689 6.226708 1.105937 4.411106 7.333015 6.657833 8.605012 8.033172 8.916721 3.106673 2.574557 3.676594 2.511160 4.773051 5.151432 0.000000 2.971431 2.799300 2.182175 3.835796 4.441569 3.135586 5.491589 1.103068 5.130346 6.744462 5.582797 7.852147 6.875299 7.912648 2.496371 3.103271 4.264647 3.683913 4.385914 5.055432 1.794052 0.000000 4.176100 3.469505 2.188417 4.281527 5.692374 4.265447 6.807645 1.105608 5.272802 7.912236 7.058516 9.060783 8.321691 9.246802 2.532767 2.522993 5.026976 3.848043 5.811614 6.082140 1.788922 1.789840 0.000000 4.755833 2.787017 3.128576 2.196972 4.385896 3.841650 5.505995 4.396011 1.104709 5.778645 6.637103 7.066896 7.782259 7.976364 3.679260 2.494944 3.109058 2.550223 5.014934 3.790547 4.419498 5.157890 4.958740 0.000000 4.414919 2.831828 3.855993 2.199953 3.250437 3.330014 4.200864 5.148392 1.104651 4.235663 5.503805 5.539667 6.558066 6.580360 4.278968 3.694154 2.552443 3.106541 3.971740 2.387509 5.191816 5.614938 5.949626 1.784048 0.000000 5.579641 3.476025 4.277043 2.193940 4.420376 4.413124 5.639243 5.265876 1.105745 5.801574 6.911264 7.153509 8.077278 8.189134 5.029218 3.844091 2.533632 2.509169 4.798899 3.560633 4.965276 5.930185 6.009050 1.789629 1.791932 0.000000 4.557662 4.648433 5.945464 4.728458 2.741944 3.886643 2.179229 7.087697 4.519331 1.097693 3.436368 2.175813 3.913618 3.439233 5.944387 6.343392 4.400087 5.826476 3.508874 2.326793 7.345816 7.011773 8.024501 5.209809 3.534909 5.068465 0.000000 2.597921 4.378809 5.209987 5.369848 2.769743 3.025268 2.175002 5.583161 6.259394 3.430881 1.093930 3.919647 2.177824 3.444348 4.962432 6.202514 5.092056 6.141018 2.816902 3.826108 6.085138 4.853284 6.437758 6.776602 5.861045 7.119509 4.339725 0.000000 6.002393 6.796961 7.953504 7.131676 4.722572 5.766556 3.453026 9.064878 6.943503 2.178682 3.922039 1.096085 3.439051 2.180395 7.701108 8.452206 6.813998 8.231917 5.376841 4.680211 9.475597 8.815975 9.941527 7.511473 5.920881 7.528983 2.501145 5.015680 0.000000 4.696971 6.620776 7.428058 7.575645 4.737211 5.228708 3.447111 7.949659 8.189614 3.911951 2.174056 3.437046 1.096030 2.179468 6.981880 8.356640 7.279870 8.460777 4.946477 5.579184 8.538985 7.222426 8.718700 8.680985 7.550557 9.042803 5.009634 2.504218 4.346737 0.000000 6.066212 7.582761 8.566618 8.281579 5.465907 6.285799 3.944432 9.427374 8.471007 3.442870 3.446586 2.181219 2.183214 1.096026 8.137062 9.299653 7.964550 9.317676 5.924058 5.906804 9.975009 8.911337 10.241598 8.987571 7.583504 9.217775 4.345677 4.349949 2.515572 2.513846 0.000000 1.3764972 0.3397112 0.2884426 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35325 LenC2= 6451 LenP2D= 21490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.305802169251 -596.290921673655 0.014880495596 -596.514218282689 -0.223296609034 -596.440886944934 0.073331337755 -596.622218764295 -0.181331819361 -596.647149858930 -0.024931094635 -596.647402312841 -0.000252453911 -596.647583936366 -0.000181623525 -596.647597751635 -0.000013815269 -596.647599199065 -0.000001447431 -596.647591441826 0.000007757239 -596.647591758800 -0.000000316974 -596.647591731734 0.000000027066 -596.647591767093 -0.000000035359 -596.647591770494 -0.000000003401 -596.647591770690 -0.000000000196 -596.647591770705 -0.000000000015 -596.647591770711 -0.000000000006 -596.647591771 18 5.944084524568e+02 -3.134549673412e+03 1.070495152898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08647655e+00 9.67122175e-01 7.39289144e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 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 1 1 -0.007845806 -0.037582619 -0.029748896 -0.009120902 0.002431068 0.004503461 -0.009933937 -0.006979926 -0.010102926 -0.001598475 0.001927476 0.004333845 -0.006382672 0.005030527 0.007408443 0.019846488 0.022442889 0.015744990 0.031541881 0.006080331 0.004172619 0.004441350 -0.007657383 0.005452310 0.006094578 0.011111304 -0.002720852 -0.007208438 0.006564494 -0.010758089 -0.007270815 -0.009294305 0.008490219 -0.005678448 0.005778845 -0.009763031 -0.005586331 -0.008382904 0.007503425 -0.012567490 -0.002865568 -0.002173473 -0.003157013 -0.000977072 -0.005499688 0.004506138 0.005667092 -0.000832642 -0.004763542 -0.000419977 0.005635186 0.005819946 -0.002474478 0.002365760 0.003261523 0.001390521 0.007028127 0.003946959 0.007285700 -0.000041076 0.003759848 0.001711016 0.006630414 -0.004641918 -0.002717967 -0.000570801 0.005626526 -0.004651953 -0.002467083 0.004484998 -0.000356611 -0.004957039 -0.006268045 0.001329666 -0.001888368 0.002631386 0.006881611 0.003273337 0.004847947 0.003934339 -0.003087347 0.005018799 -0.002132368 0.004430370 -0.003613964 0.002887406 -0.005136999 -0.003558956 -0.004506687 0.003918980 -0.006631614 -0.001454469 -0.001143177 0.037582619 0.008747994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.659367362283 -596.659387289202 -0.000019926919 -596.659387076656 0.000000212546 -596.659387380500 -0.000000303844 -596.659387409847 -0.000000029347 -596.659387417679 -0.000000007832 -596.659387417922 -0.000000000243 -596.659387417953 -0.000000000031 -596.659387417947 0.000000000006 -596.659387418 9 5.935214163826e+02 -3.109161140517e+03 1.058366108354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V V V V -18.721235 -14.027252 -9.992041 -9.946305 -9.929221 -9.910759 -9.908870 -9.900816 -9.897536 -9.897150 -9.895993 -9.894576 -9.890454 -9.886716 -0.936808 -0.849123 -0.768190 -0.709348 -0.699758 -0.673627 -0.662983 -0.630135 -0.587059 -0.572469 -0.536066 -0.520167 -0.481801 -0.455336 -0.443067 -0.437712 -0.411063 -0.400045 -0.394662 -0.388719 -0.380667 -0.365242 -0.361889 -0.356802 -0.352583 -0.342649 -0.333210 -0.323305 -0.317089 -0.310811 -0.304537 -0.297521 -0.291129 -0.285082 -0.216817 -0.210659 -0.199361 -0.191251 -0.028364 -0.026325 -0.014296 0.067871 0.076755 0.091521 0.097517 0.099918 0.103066 0.107015 0.113850 0.126583 0.137951 0.142029 0.142938 0.148914 0.153911 0.163053 0.167394 0.169881 0.175826 0.178785 0.185079 0.185479 0.203667 0.211873 0.217939 0.226840 0.233363 0.247233 0.257472 0.261100 0.266206 0.276889 0.288600 0.289382 0.293494 0.298177 0.311554 0.328641 0.336157 0.344904 0.347290 0.359398 0.360845 0.366808 0.378962 0.386483 0.392413 0.407568 0.409566 0.410673 0.421642 0.422997 0.435717 0.441547 0.454239 0.466916 0.479712 0.486094 0.490833 0.531148 0.538913 0.544941 0.574335 0.597907 0.614758 0.632080 0.643047 0.666443 0.692462 0.706053 0.724080 0.748697 0.805210 0.813199 0.861095 0.874481 0.881611 0.905493 0.918446 0.933520 0.940920 0.954152 0.961778 0.988777 1.012115 1.030034 1.040357 1.060311 1.063052 1.083912 1.093928 1.104301 1.120117 1.129328 1.146799 1.168661 1.176701 1.206187 1.244272 1.268414 1.324828 1.383110 1.432050 1.462815 1.498612 1.715198 22.319848 22.457549 22.504024 22.528849 22.551662 22.565704 22.610199 22.639849 22.646213 22.687319 22.689119 22.786823 31.511840 41.578502 29.117504 22.046544 15.958481 15.959199 15.959038 15.955000 15.955878 15.957247 15.955057 15.956001 15.956296 15.955941 15.954827 15.957291 2.406642 2.063557 1.486474 1.429906 1.522059 1.537953 1.604682 1.568873 1.453422 1.479404 1.428462 1.479590 1.368562 1.115375 1.107820 1.256730 1.190896 1.241966 1.131453 1.238852 1.182025 1.367558 1.239228 1.320044 1.217855 1.342853 1.295784 1.480274 1.141068 1.277543 1.196747 1.351878 1.449302 1.451364 1.206696 1.257634 1.953079 2.272790 1.441792 1.408564 2.063233 1.096450 1.017775 1.455648 1.292871 1.426472 1.232916 1.516069 1.275026 0.934965 1.126266 1.163627 1.256937 1.148027 1.035620 1.258876 1.262769 1.212883 1.145005 1.270989 1.256390 1.056158 1.270043 1.325920 1.389863 1.109440 1.261746 1.186489 1.253084 1.459067 1.459439 1.260957 1.403402 1.393311 1.469805 1.552410 1.558656 1.853592 1.730945 1.489477 1.773099 1.660273 1.921569 1.900393 1.601313 1.528411 1.599637 2.075916 2.020514 2.449098 1.896357 1.910482 2.065946 1.846649 2.176798 2.342136 2.213082 1.745917 2.282227 2.411056 2.086469 1.883584 2.036315 2.108195 2.207674 2.412543 3.073350 1.856310 2.366973 2.275893 2.497779 2.698611 2.330189 2.591394 2.883063 2.848448 2.898734 2.905764 2.927060 2.850520 2.967844 2.905854 2.851330 2.982703 2.927532 2.750867 2.807525 2.958419 2.678815 2.651976 2.607670 2.641388 2.649573 2.643794 2.670973 2.619097 2.686203 2.642764 2.829527 2.751110 2.749440 2.809577 2.839936 3.793616 2.938366 5.185381 57.409773 57.402025 57.407391 57.409208 57.407723 57.405823 57.379631 57.386072 57.396110 57.395511 57.386465 57.381251 80.072412 105.844290 5.935214163826D+02 PT3842.600S 2017-04-22T21:09:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C 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 H H -0.235018 -0.108481 -0.368829 -0.377788 -0.712803 0.229956 0.550254 -0.666338 -0.662252 -0.413781 -0.413333 -0.237599 -0.238114 -0.246697 0.258094 0.210075 0.235009 0.228744 0.233276 0.235724 0.204441 0.253103 0.218484 0.221705 0.227540 0.219391 0.235004 0.235300 0.227358 0.227594 0.229981 0.00000 -9.91076 -9.90887 -9.90082 -9.89754 -9.89715 -9.89599 -9.89458 -9.89045 -9.88672 -0.93681 -0.84912 -0.76819 -0.70935 -0.69976 -0.67363 -0.66298 -0.63013 -0.58706 -0.57247 -0.53607 -0.52017 -0.48180 -0.45534 -0.44307 -0.43771 -0.41106 -0.40004 -0.39466 -0.38872 -0.38067 -0.36524 -0.36189 -0.35680 -0.35258 -0.34265 -0.33321 -0.32330 -0.31709 -0.31081 -0.30454 -0.29752 -0.29113 -0.28508 -0.21682 -0.21066 -0.19936 -0.19125 -0.02836 -0.02632 -0.01430 0.06787 0.07676 0.09152 0.09752 0.09992 0.10307 0.10702 0.11385 0.12658 0.13795 0.14203 0.14294 0.14891 0.15391 0.16305 0.16739 0.16988 0.17583 0.17879 0.18508 0.18548 0.20367 0.21187 0.21794 0.22684 0.23336 0.24723 0.25747 0.26110 0.26621 0.27689 0.28860 0.28938 0.29349 0.29818 0.31155 0.32864 0.33616 0.34490 0.34729 0.35940 0.36085 0.36681 0.37896 0.38648 0.39241 0.40757 0.40957 0.41067 0.42164 0.42300 0.43572 0.44155 0.45424 0.46692 0.47971 0.48609 0.49083 0.53115 0.53891 0.54494 0.57434 0.59791 0.61476 0.63208 0.64305 0.66644 0.69246 0.70605 0.72408 0.74870 0.80521 0.81320 0.86109 0.87448 0.88161 0.90549 0.91845 0.93352 0.94092 0.95415 0.96178 0.98878 1.01212 1.03003 1.04036 1.06031 1.06305 1.08391 1.09393 1.10430 1.12012 1.12933 1.14680 1.16866 1.17670 1.20619 1.24427 1.26841 1.32483 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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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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|30 H 1S|2S|31 H 1S|2S 1.13251 0.85920 0.97028 0.86567 1.28179 1.04128 1.05736 0.43545 0.25265 0.38255 1.15923 0.83107 0.82147 0.69638 0.96150 0.98247 1.12513 0.05885 0.13116 0.35801 1.17433 0.81428 0.73509 0.62297 0.86268 0.87510 0.89258 0.11849 0.10954 0.14427 1.17432 0.81430 0.73340 0.64065 0.93426 0.79686 0.90170 0.18731 0.06177 0.14542 1.17421 0.81408 0.71870 0.73858 0.87556 0.90899 0.91443 0.12029 0.20489 0.21299 1.17457 0.81415 0.78924 0.24768 0.85265 0.85461 0.76178 0.03336 0.05403 0.15866 1.17441 0.81400 0.75557 0.38938 0.87345 0.90755 0.79500 -0.11795 -0.19659 0.10983 1.17425 0.81438 0.72687 0.67615 0.91522 0.89828 0.89232 0.21098 0.17789 0.17500 1.17426 0.81438 0.72714 0.67451 0.92542 0.88699 0.89243 0.22791 0.15584 0.16504 1.17441 0.81404 0.75200 0.54982 0.90726 0.90660 0.79423 0.11721 0.20650 0.22884 1.17440 0.81404 0.75557 0.54760 0.90947 0.91006 0.78797 0.05103 0.14174 0.24917 1.17442 0.81415 0.75522 0.51565 0.90355 0.90804 0.79231 0.04621 0.08399 0.23180 1.17442 0.81414 0.75528 0.52141 0.90651 0.91252 0.78486 0.03307 0.13514 0.20061 1.17442 0.81418 0.75500 0.53130 0.92120 0.89276 0.78826 0.15238 0.00670 0.20713 0.50883 0.23012 0.51665 0.28113 0.51780 0.24252 0.51506 0.26073 0.50587 0.24956 0.51512 0.25740 0.51105 0.28703 0.50867 0.23938 0.50908 0.27406 0.50981 0.26810 0.51025 0.26715 0.50880 0.27372 0.51746 0.26253 0.51377 0.23261 0.51658 0.26159 0.51643 0.26073 0.51631 0.25882 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C 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 H H -0.278748 -0.125252 -0.349340 -0.389984 -0.682721 0.259261 0.495356 -0.661332 -0.643920 -0.450902 -0.341058 -0.225339 -0.237961 -0.243334 0.261048 0.202222 0.239680 0.224211 0.244570 0.227476 0.201924 0.251946 0.216855 0.222092 0.222604 0.217479 0.220014 0.253622 0.221823 0.222834 0.224874 0.00000 1.14438629e+00 1.17798993e+00 4.00640469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9087 2.9942 1.0183 4.2968 -71.1264 -83.7341 -85.7402 3.4477 1.9510 -2.5072 9.0738 -3.5339 -5.5400 3.4477 1.9510 -2.5072 -22.7847 10.2484 -15.8808 -14.9087 -5.7675 -22.8334 -1.3278 -0.5463 -4.3452 11.5213 -3746.2690 -958.7351 -264.3794 80.3738 24.4966 66.2392 34.9639 -32.4853 51.3854 -777.5642 -739.1892 -205.7374 2.8456 -6.0295 16.2514 0 -596.6593874 4.326E-9 3.222E-5 6.7461628,-2.6273313,-4.1188315,2.563248,1.4505551,-1.8640383 C01 [X(C12H17N1O1)] 1.1443863 1.1779899 0.4006405 @ -0.000039062 -0.000091161 -0.000022556 0.000068847 -0.000025592 -0.000054481 0.000021997 -0.000016293 0.000001408 -0.000014126 0.000025280 0.000022532 -0.000019363 -0.000046565 -0.000097607 -0.000057048 0.000145465 0.000054609 0.000065598 -0.000084165 0.000078973 0.000010835 -0.000005682 0.000027679 -0.000005142 -0.000007558 0.000004466 -0.000060666 0.000019483 -0.000039489 -0.000015936 0.000059375 -0.000044598 0.000023603 0.000009401 -0.000002989 -0.000011223 0.000015671 -0.000014630 -0.000004763 -0.000023563 0.000008251 -0.000014356 0.000009226 0.000028116 0.000001188 0.000003326 -0.000014637 -0.000013910 -0.000011376 0.000004186 0.000008674 0.000005183 0.000004379 0.000022348 0.000012124 0.000027529 0.000004779 0.000002792 0.000010165 -0.000003252 -0.000005480 -0.000000646 -0.000000348 0.000000785 -0.000000208 0.000003238 0.000010769 0.000002590 -0.000005877 -0.000001561 0.000013576 0.000004465 0.000007537 0.000000271 -0.000000848 -0.000003446 0.000009295 0.000005830 0.000002493 0.000000998 -0.000002057 -0.000005507 0.000006624 0.000011568 0.000003055 -0.000003673 0.000008256 -0.000001644 -0.000004334 0.000006753 -0.000002373 -0.000005800 174.13449999999995 AuxInfo=1/0/N:8,9,3,4,14,12,13,10,11,5,7,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s5;s3;s4;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000017076 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:8,9,3,4,14,12,13,10,11,5,7,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s5;s3;s4;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13616.inp" -scrdir="/scratch/" chk=000017076-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 000017076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000067 0.055806 0.016308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.826523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.6142182213 174 404 174 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:8,9,3,4,14,12,13,10,11,5,7,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s5;s3;s4;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318774 0.000000 2.750865 1.485506 0.000000 3.700721 1.480546 2.527649 0.000000 2.469533 2.509936 3.878543 2.955152 0.000000 1.271215 1.392214 2.465736 2.550728 1.549041 0.000000 2.916061 3.803659 5.012361 4.401922 1.521852 2.578656 0.000000 3.409388 2.519708 1.543279 3.352414 4.667280 3.315782 5.854819 0.000000 4.558354 2.528193 3.354690 1.545699 3.662916 3.449845 4.863840 4.513623 0.000000 4.091710 4.707169 5.947251 5.070496 2.544683 3.670326 1.417402 6.981496 5.131150 0.000000 2.988424 4.566993 5.555300 5.422218 2.564974 3.190467 1.418929 6.173878 6.077889 2.440058 0.000000 5.038110 6.005678 7.152697 6.467345 3.852202 4.872462 2.463772 8.174147 6.483299 1.414253 2.825975 0.000000 4.186235 5.892365 6.826469 6.743095 3.860241 4.516980 2.457578 7.491879 7.253126 2.815939 1.411975 2.442947 0.000000 5.081005 6.512907 7.540078 7.196237 4.369918 5.220950 2.848408 8.401547 7.433795 2.447902 2.453473 1.413032 1.414957 0.000000 2.368440 2.100399 1.102733 3.384861 4.066171 2.548537 4.915177 2.176224 4.006532 5.827300 5.297142 6.893730 6.448075 7.169586 0.000000 3.735219 2.108029 1.106598 2.602204 4.574912 3.308631 5.746117 2.193688 3.021217 6.511549 6.444172 7.749093 7.689353 8.276512 1.791998 0.000000 3.954878 2.126011 3.400688 1.103328 2.578900 2.719086 4.061010 4.001128 2.188916 4.733344 5.110170 6.140924 6.432030 6.875068 4.208498 3.653814 0.000000 4.361446 2.097890 2.591005 1.106789 3.921096 3.349300 5.406877 3.017300 2.181258 6.153250 6.327030 7.548889 7.687670 8.227609 3.637830 2.475882 1.765545 0.000000 2.989122 2.935048 4.276242 3.199434 1.110588 2.147974 2.164558 4.730802 4.195712 3.264297 2.861066 4.477523 4.186828 4.850361 4.620401 5.035939 2.535699 3.979646 0.000000 3.311681 2.653165 4.111286 2.582464 1.103420 2.195668 2.151220 5.063544 2.930705 2.595533 3.455374 4.007425 4.607043 4.832839 4.433376 4.567604 2.142524 3.638433 1.773873 0.000000 4.137198 2.794901 2.204764 3.145921 4.883743 3.763689 6.226708 1.105937 4.411107 7.333015 6.657833 8.605012 8.033173 8.916721 3.106673 2.574558 3.676594 2.511161 4.773051 5.151432 0.000000 2.971430 2.799299 2.182175 3.835796 4.441569 3.135586 5.491589 1.103068 5.130346 6.744460 5.582796 7.852147 6.875299 7.912648 2.496370 3.103271 4.264647 3.683913 4.385913 5.055431 1.794052 0.000000 4.176100 3.469505 2.188418 4.281528 5.692375 4.265448 6.807645 1.105608 5.272803 7.912236 7.058516 9.060783 8.321692 9.246802 2.532767 2.522994 5.026976 3.848043 5.811614 6.082140 1.788922 1.789840 0.000000 4.755832 2.787017 3.128575 2.196972 4.385896 3.841649 5.505995 4.396011 1.104709 5.778645 6.637103 7.066897 7.782260 7.976365 3.679260 2.494943 3.109059 2.550223 5.014935 3.790548 4.419498 5.157890 4.958740 0.000000 4.414918 2.831828 3.855992 2.199953 3.250437 3.330013 4.200864 5.148392 1.104650 4.235663 5.503806 5.539668 6.558066 6.580360 4.278968 3.694153 2.552443 3.106540 3.971741 2.387509 5.191816 5.614938 5.949625 1.784048 0.000000 5.579640 3.476025 4.277042 2.193939 4.420376 4.413124 5.639243 5.265876 1.105745 5.801574 6.911264 7.153509 8.077279 8.189134 5.029218 3.844091 2.533632 2.509169 4.798899 3.560633 4.965276 5.930185 6.009050 1.789629 1.791932 0.000000 4.557662 4.648433 5.945464 4.728459 2.741944 3.886643 2.179229 7.087697 4.519330 1.097693 3.436369 2.175814 3.913619 3.439234 5.944387 6.343392 4.400088 5.826476 3.508874 2.326793 7.345816 7.011773 8.024501 5.209809 3.534909 5.068465 0.000000 2.597922 4.378809 5.209988 5.369849 2.769743 3.025269 2.175002 5.583161 6.259393 3.430880 1.093929 3.919646 2.177823 3.444348 4.962432 6.202514 5.092057 6.141018 2.816902 3.826108 6.085138 4.853284 6.437759 6.776602 5.861045 7.119509 4.339724 0.000000 6.002393 6.796961 7.953503 7.131676 4.722571 5.766556 3.453026 9.064877 6.943502 2.178683 3.922040 1.096085 3.439051 2.180396 7.701108 8.452206 6.813998 8.231917 5.376841 4.680212 9.475597 8.815974 9.941527 7.511473 5.920881 7.528983 2.501145 5.015679 0.000000 4.696971 6.620775 7.428058 7.575646 4.737211 5.228708 3.447111 7.949659 8.189614 3.911950 2.174055 3.437046 1.096029 2.179468 6.981880 8.356640 7.279871 8.460777 4.946476 5.579184 8.538985 7.222425 8.718700 8.680984 7.550557 9.042803 5.009634 2.504218 4.346737 0.000000 6.066213 7.582761 8.566619 8.281579 5.465907 6.285800 3.944432 9.427374 8.471007 3.442870 3.446587 2.181219 2.183214 1.096026 8.137062 9.299654 7.964551 9.317676 5.924058 5.906805 9.975010 8.911337 10.241599 8.987572 7.583504 9.217776 4.345678 4.349948 2.515572 2.513847 0.000000 C12H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:8,9,3,4,14,12,13,10,11,5,7,6,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s5;s3;s4;s7;s7;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3764971 0.3397112 0.2884426 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= 7021 NPrTT= 35325 LenC2= 6451 LenP2D= 21490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.338214796563 -596.273623033316 0.064591763247 -596.516995898139 -0.243372864822 -596.500720460885 0.016275437253 -596.617644593649 -0.116924132764 -596.658629021000 -0.040984427351 -596.659181397298 -0.000552376298 -596.659352584531 -0.000171187233 -596.659368038366 -0.000015453835 -596.659369376862 -0.000001338495 -596.659359600192 0.000009776669 -596.659359724693 -0.000000124501 -596.659359675515 0.000000049178 -596.659359783560 -0.000000108045 -596.659359791388 -0.000000007828 -596.659359791641 -0.000000000253 -596.659359791650 -0.000000000009 -596.659359791658 -0.000000000009 -596.659359792 18 5.935216758939e+02 -3.109161950614e+03 1.058366696707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596623. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.55D+02 6.70D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 7.63D+01 1.79D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 2.16D-01 5.87D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 6.09D-05 6.84D-04. 47 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 6.04D-09 1.26D-05. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 5.42D-13 5.22D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 2.80D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 424 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.746 6.541 140.282 10.963 -3.726 88.925 285.790 25.816 272.165 31.748 -5.648 150.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1533.200S 2017-04-22T21:15:33.000+02:00 -18.72123 -14.02721 -9.99203 -9.94631 -9.92922 -9.91075 -9.90886 -9.90082 -9.89753 -9.89714 -9.89598 -9.89456 -9.89044 -9.88672 -0.93680 -0.84911 -0.76818 -0.70934 -0.69976 -0.67363 -0.66297 -0.63013 -0.58706 -0.57247 -0.53606 -0.52016 -0.48180 -0.45533 -0.44306 -0.43771 -0.41106 -0.40004 -0.39466 -0.38871 -0.38066 -0.36524 -0.36188 -0.35680 -0.35258 -0.34265 -0.33321 -0.32330 -0.31709 -0.31081 -0.30453 -0.29752 -0.29112 -0.28508 -0.21681 -0.21065 -0.19934 -0.19124 -0.02835 -0.02631 -0.01428 0.06787 0.07682 0.09153 0.09753 0.09992 0.10309 0.10704 0.11386 0.12661 0.13795 0.14203 0.14294 0.14892 0.15391 0.16305 0.16740 0.16989 0.17583 0.17879 0.18508 0.18549 0.20367 0.21187 0.21795 0.22684 0.23338 0.24726 0.25754 0.26112 0.26624 0.27691 0.28862 0.28942 0.29351 0.29822 0.31157 0.32867 0.33618 0.34490 0.34731 0.35942 0.36087 0.36682 0.37896 0.38650 0.39244 0.40758 0.40958 0.41070 0.42165 0.42303 0.43577 0.44157 0.45426 0.46693 0.47974 0.48610 0.49085 0.53119 0.53891 0.54491 0.57438 0.59793 0.61477 0.63209 0.64305 0.66636 0.69250 0.70606 0.72412 0.74872 0.80524 0.81322 0.86111 0.87448 0.88160 0.90551 0.91846 0.93353 0.94092 0.95414 0.96180 0.98879 1.01211 1.03004 1.04035 1.06031 1.06306 1.08392 1.09393 1.10430 1.12016 1.12934 1.14681 1.16867 1.17672 1.20619 1.24430 1.26843 1.32486 1.38315 1.43207 1.46287 1.49862 1.71523 22.31986 22.45756 22.50403 22.52884 22.55167 22.56572 22.61020 22.63985 22.64622 22.68733 22.68913 22.78683 31.51188 41.57851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C 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 H H -0.278779 -0.125238 -0.349308 -0.390023 -0.682765 0.259414 0.495362 -0.661506 -0.643977 -0.450887 -0.341034 -0.225344 -0.237917 -0.243369 0.261024 0.202229 0.239676 0.224227 0.244547 0.227480 0.201959 0.251974 0.216907 0.222109 0.222622 0.217503 0.219965 0.253625 0.221822 0.222815 0.224886 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 N C C C C C C C C C C C C -0.278779 -0.125238 0.113945 0.073881 -0.210738 0.259414 0.495362 0.009334 0.018258 -0.230922 -0.087409 -0.003522 -0.015102 -0.018484 0.00000 1.10888965e+00 1.16182632e+00 5.28410563e-01 1.81746082e+02 6.54117391e+00 1.40281808e+02 1.09627700e+01 -3.72604133e+00 8.89248597e+01 -12.3930 -1.0909 -0.0003 0.0002 0.0005 6.0111 9.7019 28.2960 52.8518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3632 28.2646 52.8413 77.9125 97.4025 114.6749 128.3547 198.1927 217.5770 239.1941 254.5737 311.2124 327.6564 365.1274 404.4992 427.0364 463.6517 484.8075 557.5554 577.5120 615.6072 618.7262 700.0772 724.8547 765.3151 779.0333 790.0863 829.4453 845.2708 898.5091 905.1535 940.0274 942.8891 968.0158 989.3052 991.8579 1018.8418 1028.5717 1071.1078 1079.5378 1082.1656 1095.9449 1130.7044 1170.4435 1178.9618 1189.5981 1209.7240 1218.6735 1247.0856 1287.9043 1300.7008 1332.1622 1340.6954 1357.7802 1381.5418 1384.6408 1389.7277 1405.1579 1438.2133 1451.1962 1459.1013 1467.0094 1468.6224 1479.3234 1482.9485 1484.9945 1499.1619 1588.1888 1594.7288 1616.1533 2965.6370 2982.7269 2983.6529 2999.2151 3004.6382 3052.1973 3061.0748 3067.3055 3082.6559 3084.9105 3090.3696 3102.5024 3109.2145 3124.0715 3137.9907 3155.0005 3170.5830 4.0227 3.6250 3.0011 3.3068 4.8503 3.0336 3.1577 1.3160 1.1881 4.0677 1.6320 2.7566 2.4739 3.2275 2.8001 2.6560 3.1793 3.2753 3.5435 4.2398 4.1252 5.3205 1.9946 1.9476 1.8152 1.2153 1.5098 3.4906 1.2492 2.1293 1.6814 2.1515 2.0750 1.3947 2.0201 2.3381 2.8345 2.1737 2.0512 1.7869 1.6384 1.7733 1.9046 1.0657 1.1900 1.1319 2.5783 2.2989 1.5481 1.5541 1.3632 1.2836 1.2766 1.2898 1.2248 6.3579 1.2478 2.3187 1.9096 1.1415 1.1616 1.0558 1.0446 1.0567 1.0569 2.3241 1.1047 6.5094 6.0318 6.2554 1.0661 1.0360 1.0355 1.0644 1.0641 1.0959 1.0948 1.0990 1.0993 1.0983 1.1014 1.1018 1.0873 1.0868 1.0928 1.0977 1.0980 0.0002 0.0017 0.0049 0.0118 0.0271 0.0235 0.0307 0.0305 0.0331 0.1371 0.0623 0.1573 0.1565 0.2535 0.2699 0.2854 0.4027 0.4536 0.6490 0.8331 0.9211 1.2001 0.5760 0.6029 0.6264 0.4346 0.5553 1.4149 0.5259 1.0128 0.8116 1.1201 1.0869 0.7700 1.1649 1.3552 1.7336 1.3549 1.3865 1.2270 1.1305 1.2549 1.4347 0.8601 0.9745 0.9437 2.2231 2.0116 1.4186 1.5188 1.3588 1.3421 1.3520 1.4010 1.3773 7.1818 1.4199 2.6974 2.3273 1.4163 1.4571 1.3387 1.3275 1.3624 1.3694 3.0197 1.4628 9.6738 9.0380 9.6266 5.5242 5.4303 5.4312 5.6410 5.6600 6.0153 6.0442 6.0923 6.1550 6.1582 6.1974 6.2486 6.1930 6.2492 6.3398 6.4376 6.5032 1.1380 0.0692 0.4412 1.0331 3.1954 1.9437 0.9735 0.2553 0.6879 1.8092 0.7206 1.6941 1.6591 14.3014 0.3299 6.6648 4.4418 0.6360 15.9062 10.0788 1.1151 1.7320 40.6538 48.4950 11.0767 7.1676 14.6919 4.9156 0.3988 9.6862 0.3172 9.6314 6.2416 0.4130 0.0522 0.2961 4.2921 7.6313 12.0750 9.6825 7.4044 18.9205 80.8855 0.3283 1.4525 1.5867 24.6968 6.8236 67.8130 11.6702 49.8110 4.5515 9.1233 9.9447 18.8622 1.0620 25.4162 120.3678 3.7684 40.2526 15.2455 7.2718 13.4506 5.3690 12.7598 16.5626 11.5836 222.2751 1.5276 17.9084 18.9857 29.2949 22.2549 38.2462 37.0144 14.4108 5.9298 13.9506 45.1062 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