Gaussian 09 GINC-KIMIK2024 CBGUSER 000036060 EM64L-G09RevD.01 5-May-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 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,11,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s4;s5;s2s6;s7;s8;s9;s10;s12s14;s13s15;s3;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24840.inp" -scrdir="/scratch/" chk=000036060.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 000036060 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 16 14 12 12 12 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 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 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 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 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 11 33 34 4 5 18 7 9 8 10 11 19 20 12 21 13 22 14 23 15 24 25 26 16 27 17 28 16 29 17 30 31 32 1.4384 1.415 1.4553 1.0192 1.0191 1.4914 1.5256 1.1005 1.3949 1.395 1.3783 1.3781 1.5204 1.0923 1.0981 1.3949 1.0865 1.3948 1.0854 1.395 1.0868 1.3948 1.0854 1.0957 1.0961 1.3948 1.0862 1.3947 1.0861 1.3949 1.0861 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 3 11 11 33 1 1 1 4 4 5 3 3 7 3 3 8 1 1 1 11 11 19 4 4 12 5 5 13 4 4 14 5 5 15 2 2 2 6 6 25 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 33 34 34 4 5 18 5 18 18 7 9 9 8 10 10 11 19 20 19 20 20 12 21 21 13 22 22 14 23 23 15 24 24 6 25 26 25 26 26 16 27 27 17 28 28 16 29 29 17 30 30 14 31 31 15 32 32 110.8899 109.7751 109.4024 106.2502 110.9732 110.793 105.4286 113.7042 108.9755 106.5152 119.9988 120.0052 119.996 118.7661 118.7769 122.457 108.7464 114.2321 109.0764 108.1676 108.9926 107.5202 120.0059 120.942 119.0512 118.767 121.856 119.3761 119.9929 121.7906 118.1905 118.7697 122.4019 118.8247 110.6755 109.833 109.9261 109.9086 109.9093 106.5011 120.0006 120.0047 119.9946 120.0072 120.0008 119.9919 120.0065 120.0101 119.9822 119.9954 120.0244 119.98 119.9982 120.0039 119.9979 120.0037 120.0019 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 6 3 3 3 33 33 33 34 34 34 1 1 5 5 18 18 1 1 4 4 18 18 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 1 1 1 19 19 19 20 20 20 4 4 21 21 5 5 22 22 4 4 23 23 5 5 24 24 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 5 18 11 19 20 6 25 26 6 25 26 7 9 7 9 7 9 8 10 8 10 8 10 12 21 12 21 14 23 14 23 13 22 13 22 15 24 15 24 2 25 26 2 25 26 2 25 26 16 27 16 27 17 28 17 28 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 12 31 12 31 13 32 13 32 59.9946 -172.6978 -57.8481 -179.9915 -59.072 61.2569 -60.9116 177.5532 60.6863 -177.1368 61.328 -55.5389 -149.9692 29.9962 84.3328 -95.7019 -34.3051 145.6602 150.0182 -30.0138 -84.1882 95.7798 35.8507 -144.1814 179.9887 0.343 0.0233 -179.6224 -179.9881 1.8998 -0.0228 -178.1349 179.9815 -0.3609 0.0148 179.6724 -179.9802 -0.6941 -0.0135 179.2726 179.2645 -59.2449 57.6567 54.6857 176.1763 -66.9221 -61.9312 59.5594 176.4609 -0.016 -179.9435 179.6363 -0.2911 -0.0114 179.9261 -179.6776 0.2599 0.015 -179.5826 178.1943 -1.4032 0.0087 179.8349 -179.3033 0.5229 0.0082 179.9172 179.9356 -0.1554 0.0071 -179.9698 -179.9304 0.0927 -0.0077 -179.9166 179.59 -0.319 -0.0058 179.9711 -179.8321 0.1448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8537 LenP2D= 28045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00141 0.00169 0.00463 0.01007 0.01419 0.01669 0.01787 0.02087 0.02148 0.02156 0.02157 0.02157 0.02158 0.02159 0.02163 0.02165 0.02170 0.02174 0.02198 0.02207 0.02264 0.02345 0.02360 0.02471 0.04594 0.05506 0.05611 0.05754 0.06169 0.06689 0.08691 0.09022 0.11014 0.12564 0.13534 0.15520 0.15980 0.15992 0.15996 0.16001 0.16001 0.16002 0.16005 0.16022 0.16037 0.16149 0.16285 0.20055 0.21257 0.21783 0.21989 0.22004 0.22021 0.22024 0.22887 0.23161 0.23515 0.24478 0.25549 0.27053 0.30326 0.30452 0.33679 0.33853 0.34074 0.34165 0.34321 0.34579 0.35147 0.35206 0.35243 0.35261 0.35265 0.35267 0.35268 0.35279 0.35342 0.35560 0.36374 0.40051 0.41537 0.42226 0.42529 0.42603 0.43538 0.44471 0.45115 0.46398 0.46414 0.46490 0.46524 0.46760 0.48408 0.49175 0.53420 RFO step: Lambda=-2.85664690D-08. 1 2 0.00124367 0.00000088 0.00000061 0.00000016 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 R32 R33 R34 R35 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 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.78922 2.77794 2.78796 1.93429 1.93128 2.89236 2.89626 2.10954 2.67362 2.68031 2.67997 2.67518 2.90118 2.10005 2.09865 2.67396 2.07455 2.66807 2.07220 2.66556 2.07090 2.67214 2.06556 2.08787 2.10587 2.67011 2.07089 2.67342 2.07118 2.67737 2.07116 2.67105 2.07157 2.07103 2.07116 1.97838 2.00177 2.00748 1.96338 1.94400 1.87328 1.88790 1.98228 1.88167 1.89220 2.10727 2.09638 2.07930 2.08897 2.11422 2.07923 1.87047 1.92597 1.93060 1.92841 1.91958 1.88917 2.10535 2.08588 2.09195 2.10404 2.08797 2.09112 2.10159 2.07717 2.10442 2.09940 2.07147 2.11229 1.91036 1.89532 2.00065 1.89706 1.89021 1.86770 2.09310 2.09431 2.09577 2.09710 2.09053 2.09554 2.09745 2.09319 2.09254 2.10154 2.08841 2.09323 2.08954 2.09681 2.09683 2.08504 2.09833 2.09981 1.15793 -2.94533 -0.90698 3.05816 -1.12443 0.96561 -1.24162 2.97300 0.88577 2.72398 0.65541 -1.43182 -2.04485 1.07290 2.12078 -1.04466 0.02380 3.14154 -2.95018 0.23381 -0.79353 2.39046 1.29749 -1.80171 3.12738 -0.01419 0.00940 -3.13217 -3.12238 0.01726 -0.00425 3.13539 -3.09588 0.05737 0.00417 -3.12576 3.10169 -0.04726 0.00226 3.13649 3.09067 -1.12504 0.89826 0.99163 3.05911 -1.20079 -1.09294 0.97454 2.99784 -0.00725 3.13828 3.13432 -0.00334 -0.00564 3.14129 3.12426 -0.01199 -0.00303 -3.14095 3.14054 0.00262 -0.00727 3.13615 -3.14133 0.00209 -0.00013 -3.14072 3.13752 -0.00307 0.00064 -3.13785 3.13688 -0.00161 0.00524 -3.13736 -3.14003 0.00056 0.00579 -3.13891 -3.13764 0.00084 0.00004 0.00005 0.00007 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 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 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00001 0.00010 0.00002 0.00002 0.00002 -0.00009 -0.00001 0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00010 -0.00013 -0.00010 -0.00013 0.00004 -0.00001 0.00007 -0.00004 0.00007 -0.00004 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00004 0.00001 -0.00008 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00004 0.00005 0.00001 -0.00005 0.00003 -0.00004 -0.00001 -0.00006 -0.00002 0.00009 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00077 0.00080 0.00090 -0.00013 -0.00012 -0.00008 -0.00128 -0.00122 -0.00123 -0.00089 -0.00083 -0.00085 0.00028 0.00026 0.00027 0.00025 0.00017 0.00015 0.00077 0.00084 0.00068 0.00075 0.00072 0.00079 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00007 -0.00003 -0.00009 0.00008 0.00007 0.00001 0.00000 -0.00005 -0.00006 0.00002 0.00001 0.00032 0.00027 0.00036 0.00032 0.00027 0.00036 0.00033 0.00028 0.00037 0.00003 0.00002 0.00005 0.00003 -0.00005 -0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00008 0.00007 -0.00001 -0.00004 0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00006 0.00004 0.00003 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00007 0.00010 0.00013 0.00005 0.00004 -0.00004 0.00004 0.00000 -0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 -0.00009 -0.00010 0.00007 -0.00011 -0.00001 -0.00001 0.00007 -0.00001 0.00004 -0.00002 -0.00002 0.00006 -0.00010 0.00004 -0.00005 0.00002 -0.00007 -0.00001 0.00008 0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00010 -0.00006 0.00001 0.00010 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00009 0.00074 0.00071 0.00071 -0.00041 -0.00050 -0.00046 -0.00009 -0.00018 -0.00013 -0.00023 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-0.00008 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00000 0.00006 -0.00006 0.00001 -0.00005 0.00003 -0.00004 -0.00003 -0.00011 0.00006 0.00008 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00080 0.00079 0.00081 0.00061 0.00059 0.00064 -0.00169 -0.00172 -0.00169 -0.00098 -0.00101 -0.00098 0.00006 0.00003 0.00014 0.00012 0.00001 -0.00001 0.00166 0.00170 0.00157 0.00161 0.00169 0.00173 -0.00007 -0.00008 -0.00005 -0.00005 0.00008 0.00007 0.00006 0.00005 0.00009 0.00008 0.00005 0.00004 -0.00006 -0.00016 -0.00002 -0.00012 0.00030 0.00029 0.00041 0.00032 0.00030 0.00043 0.00026 0.00024 0.00036 0.00002 0.00000 0.00003 0.00000 -0.00007 -0.00001 -0.00006 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00012 0.00008 0.00000 0.00001 0.00003 0.00004 0.00006 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00000 2.78938 2.77805 2.78819 1.93435 1.93135 2.89234 2.89622 2.10953 2.67363 2.68030 2.67995 2.67519 2.90114 2.10002 2.09864 2.67396 2.07455 2.66809 2.07220 2.66557 2.07089 2.67212 2.06556 2.08786 2.10582 2.67010 2.07089 2.67341 2.07118 2.67737 2.07116 2.67106 2.07157 2.07103 2.07116 1.97828 2.00160 2.00726 1.96318 1.94394 1.87322 1.88788 1.98234 1.88171 1.89226 2.10726 2.09639 2.07929 2.08905 2.11414 2.07923 1.87045 1.92597 1.93057 1.92842 1.91958 1.88922 2.10536 2.08587 2.09195 2.10401 2.08803 2.09109 2.10159 2.07723 2.10436 2.09942 2.07143 2.11232 1.91032 1.89529 2.00054 1.89712 1.89029 1.86774 2.09309 2.09432 2.09577 2.09712 2.09050 2.09555 2.09746 2.09318 2.09254 2.10152 2.08843 2.09324 2.08953 2.09681 2.09684 2.08503 2.09833 2.09981 1.15872 -2.94454 -0.90617 3.05876 -1.12384 0.96625 -1.24331 2.97128 0.88408 2.72300 0.65440 -1.43280 -2.04479 1.07293 2.12092 -1.04454 0.02381 3.14153 -2.94852 0.23551 -0.79196 2.39207 1.29918 -1.79998 3.12730 -0.01427 0.00935 -3.13222 -3.12230 0.01733 -0.00420 3.13544 -3.09579 0.05746 0.00422 -3.12572 3.10164 -0.04742 0.00224 3.13637 3.09097 -1.12475 0.89867 0.99195 3.05941 -1.20036 -1.09268 0.97478 2.99820 -0.00722 3.13828 3.13435 -0.00334 -0.00571 3.14128 3.12420 -0.01199 -0.00307 -3.14098 3.14051 0.00260 -0.00726 3.13612 -3.14121 0.00217 -0.00013 -3.14071 3.13755 -0.00303 0.00070 -3.13778 3.13687 -0.00161 0.00525 -3.13737 -3.14003 0.00054 0.00576 -3.13894 -3.13763 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.005373 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.523107e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 11 33 34 4 5 18 7 9 8 10 11 19 20 12 21 13 22 14 23 15 24 25 26 16 27 17 28 16 29 17 30 31 32 1.476 1.47 1.4753 1.0236 1.022 1.5306 1.5326 1.1163 1.4148 1.4184 1.4182 1.4156 1.5352 1.1113 1.1106 1.415 1.0978 1.4119 1.0966 1.4106 1.0959 1.414 1.093 1.1049 1.1144 1.413 1.0959 1.4147 1.096 1.4168 1.096 1.4135 1.0962 1.0959 1.096 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 3 11 11 33 1 1 1 4 4 5 3 3 7 3 3 8 1 1 1 11 11 19 4 4 12 5 5 13 4 4 14 5 5 15 2 2 2 6 6 25 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 33 34 34 4 5 18 5 18 18 7 9 9 8 10 10 11 19 20 19 20 20 12 21 21 13 22 22 14 23 23 15 24 24 6 25 26 25 26 26 16 27 27 17 28 28 16 29 29 17 30 30 14 31 31 15 32 32 113.3529 114.6929 115.02 112.4933 111.3832 107.331 108.1688 113.5764 107.812 108.4153 120.7376 120.1135 119.135 119.6893 121.136 119.1309 107.1702 110.3499 110.6152 110.4898 109.9837 108.2415 120.6276 119.5123 119.8601 120.5524 119.6318 119.8124 120.4123 119.0134 120.5743 120.2869 118.6866 121.0251 109.4553 108.5936 114.6287 108.6934 108.3011 107.0112 119.9259 119.9952 120.0786 120.155 119.7787 120.0656 120.175 119.9309 119.8938 120.4092 119.6573 119.9333 119.7219 120.1386 120.1395 119.4638 120.2257 120.3102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 6 3 3 3 33 33 33 34 34 34 1 1 5 5 18 18 1 1 4 4 18 18 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 1 1 1 19 19 19 20 20 20 4 4 21 21 5 5 22 22 4 4 23 23 5 5 24 24 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 5 18 11 19 20 6 25 26 6 25 26 7 9 7 9 7 9 8 10 8 10 8 10 12 21 12 21 14 23 14 23 13 22 13 22 15 24 15 24 2 25 26 2 25 26 2 25 26 16 27 16 27 17 28 17 28 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 12 31 12 31 13 32 13 66.3443 -168.7549 -51.9661 175.2196 -64.4252 55.3255 -71.1396 170.3404 50.7507 156.0724 37.5523 -82.0374 -117.161 61.4726 121.5118 -59.8546 1.3635 179.9971 -169.0327 13.3962 -45.4657 136.9632 74.3405 -103.2306 179.1854 -0.8132 0.5386 -179.46 -178.8991 0.9891 -0.2436 179.6446 -177.381 3.2873 0.239 -179.0927 177.714 -2.7077 0.1296 179.7079 177.0821 -64.4599 51.4662 56.816 175.2739 -68.7999 -62.6208 55.8372 171.7633 -0.4153 179.8103 179.5832 -0.1911 -0.3233 179.9827 179.0072 -0.6868 -0.1738 -179.9632 179.9398 0.1504 -0.4167 179.6883 -179.9849 0.12 -0.0076 -179.95 179.7665 -0.1759 0.0366 -179.7854 179.7297 -0.0923 0.3002 -179.7574 -179.9103 0.0321 0.3318 -179.8464 -179.7734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 210.1665999999999 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,11,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s4;s5;s2s6;s7;s8;s9;s10;s12s14;s13s15;s3;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.673239 0.000000 1.438370 4.796598 0.000000 2.414283 5.085040 1.491380 0.000000 2.440180 6.089122 1.525633 2.526100 0.000000 1.415015 2.447814 2.350033 2.824872 3.700705 0.000000 3.658209 6.025796 2.500077 1.394940 3.305991 3.875647 0.000000 3.656492 7.189147 2.500228 3.281156 1.378302 4.773319 3.533190 0.000000 2.786291 4.902843 2.500166 1.394950 3.405702 3.034328 2.416067 4.387093 0.000000 2.782558 6.366572 2.500238 3.381211 1.378150 4.187806 4.389152 2.416157 3.797710 0.000000 2.386773 1.455263 3.686162 4.212577 4.821332 1.520394 5.346773 6.000331 4.094105 4.971042 0.000000 4.782404 6.704270 3.781918 2.416141 4.549041 4.826030 1.394897 4.762230 2.789903 5.484923 6.200706 0.000000 4.779788 8.394760 3.781881 4.526464 2.386504 6.015013 4.762694 1.394766 5.482501 2.789779 7.124459 5.868774 0.000000 4.153592 5.716217 3.781933 2.416042 4.621984 4.180552 2.789663 5.425995 1.394955 5.024183 5.159727 2.415939 6.466573 0.000000 4.149703 7.702161 3.781954 4.599560 2.386471 5.561897 5.428126 2.789799 5.023412 1.394841 6.282266 6.469011 2.416004 6.133381 0.000000 4.980601 6.567297 4.281268 2.789888 5.090246 4.951627 2.415930 5.581935 2.416201 5.750982 6.120953 1.394769 6.633967 1.394942 6.776852 0.000000 4.977159 8.619352 4.281189 5.067892 2.755556 6.344772 5.583252 2.415804 5.749091 2.416058 7.245057 6.635191 1.394662 6.775320 1.395047 7.168859 0.000000 2.030326 4.864687 1.100494 2.121945 2.119715 2.525622 2.636458 2.601010 3.332356 3.301339 3.924045 4.000145 3.961043 4.489356 4.452388 4.754227 4.713668 0.000000 2.112838 2.633782 2.658658 2.507468 4.111868 1.092284 3.443528 5.148341 2.440414 4.657166 2.130795 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1.17433 0.81402 0.75117 0.53887 0.82282 0.91012 0.90781 0.20291 0.07528 0.22439 1.17431 0.81401 0.75112 0.52646 0.92942 0.81572 0.90685 0.06493 0.21757 0.21968 1.17432 0.81399 0.75065 0.52723 0.81674 0.92714 0.89798 0.18380 0.14452 0.14660 1.17432 0.81397 0.75155 0.53730 0.93881 0.80752 0.89998 0.08702 0.21319 0.17410 1.17426 0.81424 0.73362 0.60797 0.81345 0.92195 0.92234 0.06314 0.19213 0.20229 1.17438 0.81410 0.75586 0.50976 0.80906 0.91839 0.89829 0.15463 0.13058 0.06960 1.17438 0.81409 0.75521 0.50736 0.93036 0.79977 0.89548 0.06828 0.21252 0.08971 1.17438 0.81410 0.75494 0.51493 0.81587 0.90457 0.90594 0.21211 -0.01486 0.16166 1.17438 0.81408 0.75565 0.50953 0.92563 0.79636 0.90205 -0.01633 0.21081 0.16334 1.17438 0.81414 0.75520 0.52433 0.81795 0.91934 0.88925 0.19732 0.12631 0.03060 1.17438 0.81413 0.75530 0.51668 0.94193 0.79936 0.88569 0.14488 0.17856 0.03636 0.52103 0.27162 0.52260 0.27079 0.51956 0.27174 0.52128 0.24780 0.52157 0.24715 0.51819 0.21107 0.51713 0.21945 0.51915 0.24865 0.52214 0.28516 0.52077 0.24872 0.52115 0.24914 0.52118 0.24752 0.52121 0.24941 0.52063 0.24590 0.52069 0.24759 0.51129 0.23802 0.51083 0.22060 -0.8994 -1.0524 -0.9781 1.6950 -91.8350 -99.2226 -95.3433 -0.1712 9.4788 -9.4536 3.6319 -3.7556 0.1237 -0.1712 9.4788 -9.4536 34.8311 -26.0439 -3.4065 -22.8883 -0.8045 -43.5559 17.6639 -13.1237 -14.9437 8.0330 -3262.5339 -2016.4655 -531.6983 -26.3527 127.1314 51.4815 -68.3934 13.4216 -10.3809 -920.6322 -692.3734 -457.2938 -116.8912 83.7045 56.6403 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 0 0 0 210.1665999999999 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,11,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s4;s5;s2s6;s7;s8;s9;s10;s12s14;s13s15;s3;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.723545 0.000000 1.475994 4.914729 0.000000 2.483659 5.337209 1.530571 0.000000 2.423900 6.126835 1.532636 2.562837 0.000000 1.470022 2.458116 2.461638 3.025969 3.763208 0.000000 3.562034 5.776283 2.560850 1.414821 3.668198 3.660683 0.000000 3.750422 7.416269 2.552120 3.027920 1.418180 4.988608 3.841042 0.000000 3.084462 5.795950 2.555922 1.418360 3.146368 3.726186 2.442845 3.523759 0.000000 2.728574 6.242373 2.568415 3.767885 1.415642 4.160051 4.979866 2.443345 4.117697 0.000000 2.418762 1.475323 3.773715 4.420632 4.816011 1.535239 5.152312 6.164092 4.846999 4.810578 0.000000 4.747472 6.588547 3.864087 2.458406 4.858100 4.731495 1.414997 4.847622 2.826360 6.169262 6.125895 0.000000 4.873344 8.582942 3.855686 4.395048 2.457701 6.213575 5.221867 1.411883 4.683393 2.825101 7.251851 6.140745 0.000000 4.392960 6.597737 3.855544 2.454989 4.472972 4.774786 2.821314 4.598689 1.410556 5.491726 5.862965 2.447208 5.688902 0.000000 4.138304 7.592768 3.866101 4.932378 2.454108 5.570972 6.107895 2.819219 5.141328 1.414036 6.143485 7.228377 2.442624 6.428263 0.000000 5.086021 6.965468 4.371149 2.840705 5.186639 5.206730 2.448167 5.168964 2.450724 6.385037 6.439525 1.412960 6.346676 1.416805 7.368074 0.000000 5.033943 8.665375 4.375306 5.193130 2.843458 6.462462 6.215484 2.449813 5.386087 2.453716 7.248511 7.223765 1.414711 6.521469 1.413460 7.359338 0.000000 2.110044 4.996296 1.116322 2.152704 2.162432 2.641045 2.599834 2.937931 3.452276 3.166643 4.028017 4.013125 4.225340 4.607577 4.389064 4.833913 4.820381 0.000000 2.128883 2.696079 2.768401 2.721652 4.194658 1.111297 3.161178 5.259832 3.261927 4.811721 2.187773 3.984125 6.566930 4.056597 6.213683 4.372917 6.977608 3.045039 0.000000 2.131643 2.734716 2.701385 3.393315 4.032438 1.110557 3.707828 5.160608 4.396686 4.521613 2.180746 4.876352 6.404594 5.412585 5.903925 5.619702 6.724310 2.395621 1.800266 0.000000 3.794606 5.800199 2.761533 2.176496 3.901669 3.742990 1.097804 4.074412 3.437572 5.198743 5.267804 2.180413 5.443858 3.919102 6.330269 3.442056 6.439174 2.330087 3.426765 3.459118 0.000000 4.145101 7.635797 2.746401 2.747883 2.179785 5.178512 3.205920 1.096562 3.346385 3.437213 6.512719 4.072481 2.176074 4.183999 3.915694 4.496321 3.441758 2.973195 5.264132 5.271608 3.435610 0.000000 2.949873 5.831446 2.742338 2.172655 2.971680 3.849630 3.431770 3.517626 1.095871 3.606266 4.719720 3.922193 4.480021 2.182463 4.544785 3.447423 4.926118 3.810659 3.586405 4.671227 4.336723 3.656847 0.000000 2.311555 5.448990 2.756016 4.046485 2.164329 3.637942 5.288049 3.427880 4.380293 1.093046 3.991714 6.502117 3.918055 5.781554 2.188036 6.711174 3.449421 3.345275 4.423136 4.080446 5.489707 4.331714 3.802490 0.000000 2.682956 2.106359 4.033217 4.990394 4.854353 2.159848 5.773656 6.245564 5.528765 4.611660 1.104853 6.885173 7.212165 6.673168 5.856044 7.282649 7.051768 4.167412 3.088909 2.470968 5.764513 6.721930 5.314298 3.686004 0.000000 2.572730 2.188311 4.001102 4.524651 4.863259 2.161768 5.450488 6.213584 4.624567 4.725586 1.114380 6.317366 7.219300 5.610900 5.985925 6.389010 7.127471 4.524751 2.564820 3.085977 5.767770 6.631452 4.294775 3.873237 1.784083 0.000000 5.644698 7.174658 4.739828 3.449031 5.761426 5.472989 2.180266 5.664170 3.922221 7.107642 6.872585 1.095867 6.936343 3.441950 8.157001 2.179328 8.090180 4.690489 4.709444 5.455913 2.509432 4.792038 5.018042 7.449959 7.628369 7.166708 0.000000 5.860088 9.558828 4.726259 5.054500 3.447762 7.150120 5.697017 2.175261 5.301848 3.921104 8.262610 6.464249 1.096019 6.119351 3.437944 6.656079 2.180891 5.015050 7.423629 7.297312 5.905841 2.501418 5.202617 5.014026 8.259193 8.242232 7.168117 0.000000 5.113165 7.193603 4.730437 3.446726 5.180510 5.543164 3.917321 5.284183 2.175697 6.043267 6.456466 3.440221 6.215639 1.096009 6.867529 2.180921 6.951932 5.580026 4.821481 6.293982 5.015106 4.960684 2.514845 6.310631 7.290300 6.036656 4.347812 6.609122 0.000000 4.750603 7.930755 4.742609 5.872073 3.444111 6.137446 7.094759 3.915435 6.010954 2.176061 6.470934 8.226817 3.437449 7.308045 1.096229 8.321725 2.178518 5.260381 6.862860 6.504116 7.312064 5.011890 5.303018 2.519885 6.057854 6.242943 9.175353 4.346255 7.673137 0.000000 6.147071 7.783683 5.467082 3.936643 6.249163 6.193850 3.442542 6.147290 3.443568 7.438074 7.365980 2.180033 7.256790 2.183507 8.375237 1.095941 8.303111 5.908542 5.288695 6.606989 4.348688 5.422614 4.354004 7.772303 8.259621 7.279944 2.512460 7.471776 2.513330 9.325326 0.000000 6.095834 9.688989 5.471243 6.256937 3.939469 7.531166 7.256440 3.443659 6.378925 3.447495 8.256303 8.216961 2.182602 7.451500 2.182380 8.305598 1.096011 5.891519 8.061444 7.790734 7.476533 4.347457 5.876174 4.358253 8.007891 8.097984 9.066695 2.515548 7.805477 2.513609 9.207523 0.000000 4.111558 1.023584 5.208950 5.340933 6.502926 2.814020 5.686740 7.725879 5.649966 6.745393 2.118022 6.297118 8.947349 6.255708 8.116261 6.562907 9.124346 5.375451 2.632202 3.224291 5.824361 7.848345 5.758575 6.021044 2.994593 2.510619 6.849699 9.883875 6.785597 8.513854 7.281799 10.166461 0.000000 4.505685 1.021989 5.771529 6.304944 6.887998 3.354840 6.777647 8.222409 6.744423 6.847569 2.120474 7.609507 9.326149 7.571811 8.141360 7.977016 9.295757 5.827031 3.704829 3.548189 6.761907 8.512957 6.699118 5.961477 2.350200 2.692599 8.183761 10.333256 8.125516 8.365266 8.785728 10.283191 1.700766 0.000000 0.4874148 0.3540909 0.2271541 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8463 LenP2D= 27690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.66D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.488837089669 -710.592527071837 -0.103689982168 -710.761510621664 -0.168983549826 -710.764022563580 -0.002511941916 -710.768671609890 -0.004649046311 -710.769333216433 -0.000661606542 -710.769344768604 -0.000011552171 -710.769348963154 -0.000004194550 -710.769409329746 -0.000060366591 -710.769409651391 -0.000000321646 -710.769409571267 0.000000080124 -710.769409777960 -0.000000206693 -710.769409780115 -0.000000002156 -710.769409780240 -0.000000000124 -710.769409780256 -0.000000000016 -710.769409780288 -0.000000000032 -710.769409780 16 7.082807933847e+02 -3.945393984618e+03 1.380735157014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.53844973e-01 -4.14035613e-01 -3.84809217e-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 32 33 34 8 7 6 6 6 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 0.018441544 0.006572777 -0.024501044 -0.012924942 0.002043953 0.006212237 0.013091213 0.007852284 0.015361569 0.004585906 -0.002180754 0.000501967 -0.046312694 0.005358102 0.004194088 -0.021148432 0.021196444 0.011043943 0.000574419 -0.003949042 0.006605120 0.014091408 -0.007912915 0.012531671 -0.001879891 -0.002220291 -0.014360962 0.008156287 0.008334109 -0.022364076 0.010626955 0.003964750 -0.005283752 0.000776779 -0.008919532 0.006750960 0.008626060 -0.006725934 0.008506115 -0.003816186 -0.000632673 -0.008022296 0.004815254 0.004444200 -0.010097160 -0.007031827 -0.011923966 -0.003441645 0.013400794 0.000109612 -0.003545220 0.000486982 -0.004604233 0.011158435 -0.003266342 -0.011344921 -0.003064280 -0.003224807 0.000659566 0.010111196 0.003447647 0.002234667 0.005877716 -0.003952160 -0.001964039 0.005707042 0.001917305 0.007816109 0.000122027 -0.007154382 0.002542666 0.000796128 0.003271012 0.003950649 0.003617157 0.009448193 -0.003997558 -0.012961665 0.000039225 -0.005327190 0.004029540 0.004601083 -0.002731996 0.004093758 -0.003341292 -0.000270654 -0.005868206 0.002457382 0.002838297 -0.005698110 -0.003472205 -0.005807747 -0.001529966 0.006678698 -0.000042374 -0.001338631 -0.006843980 -0.010617492 0.002388916 -0.005165005 0.011255125 0.002467428 0.046312694 0.009324950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.791605381615 -710.791632847109 -0.000027465494 -710.791632793253 0.000000053856 -710.791632982331 -0.000000189078 -710.791632996501 -0.000000014170 -710.791633003508 -0.000000007007 -710.791633003622 -0.000000000114 -710.791633003652 -0.000000000030 -710.791633003659 -0.000000000008 -710.791633004 9 7.070573924099e+02 -3.898797922343e+03 1.358403243692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 V V V V V V V V V V V V V V V V V V V V V -18.759023 -13.971913 -9.956082 -9.930978 -9.917425 -9.913000 -9.908942 -9.908618 -9.908604 -9.907983 -9.907452 -9.903918 -9.899435 -9.898697 -9.898149 -9.897442 -9.892713 -0.928998 -0.796133 -0.779925 -0.767797 -0.710033 -0.676025 -0.670974 -0.665102 -0.648646 -0.597557 -0.551660 -0.545254 -0.533648 -0.529610 -0.508629 -0.465378 -0.454654 -0.450856 -0.435568 -0.419874 -0.407923 -0.397481 -0.391921 -0.387946 -0.376997 -0.372521 -0.370333 -0.366355 -0.362616 -0.333044 -0.324083 -0.317412 -0.311940 -0.305103 -0.299002 -0.293936 -0.290543 -0.261019 -0.230155 -0.227987 -0.217217 -0.211226 -0.202945 -0.173988 -0.044682 -0.040890 -0.031846 -0.026266 0.050266 0.079780 0.088209 0.096742 0.102364 0.106106 0.114424 0.127019 0.129189 0.132596 0.136985 0.137240 0.139756 0.148153 0.152706 0.154986 0.158452 0.167253 0.172830 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22.622095 22.642646 22.652836 22.673967 22.691990 22.703201 22.778177 22.787357 31.454630 41.573231 29.117418 22.050519 15.958038 15.958574 15.959366 15.954434 15.955885 15.956099 15.954631 15.954887 15.955909 15.954428 15.955767 15.956022 15.956046 15.954601 15.954487 2.443013 1.779945 1.523351 1.497489 1.586886 1.602854 1.627759 1.617519 1.677128 1.662380 1.434411 1.463327 1.500703 1.490315 1.456818 1.024255 1.068838 1.262666 1.309538 1.309610 1.376734 1.183477 1.366933 1.396783 1.287588 1.247546 1.284288 1.398575 1.321675 1.293623 1.119867 1.331092 1.095158 1.277331 1.298645 1.418463 1.445665 2.034498 1.196982 1.185494 1.145114 1.266940 2.063918 1.646387 1.473735 1.368743 1.394934 1.423771 1.601966 1.590119 1.359333 1.310513 1.328488 1.220201 1.335663 1.258517 1.380269 1.365864 1.272135 1.178388 1.259314 1.263970 1.233013 1.307137 1.345257 1.456189 1.369495 1.373841 1.389046 1.459382 1.503990 1.186121 1.397571 0.985004 1.075924 1.543090 1.234642 1.321593 1.372638 1.257112 1.320065 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Fri May 5 07:12:54 2017 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 32 33 34 O N C C C 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 -0.276936 -0.529917 -0.295521 0.453619 0.474052 -0.249592 -0.421725 -0.420080 -0.382962 -0.397756 -0.445394 -0.234658 -0.247170 -0.243637 -0.235504 -0.248816 -0.247274 0.207353 0.206612 0.208694 0.230918 0.231274 0.270743 0.263419 0.232201 0.192707 0.230507 0.229709 0.231295 0.229387 0.233477 0.231723 0.250683 0.268568 0.00000 -9.91300 -9.90894 -9.90862 -9.90860 -9.90798 -9.90745 -9.90392 -9.89943 -9.89870 -9.89815 -9.89744 -9.89271 -0.92900 -0.79613 -0.77993 -0.76780 -0.71003 -0.67602 -0.67097 -0.66510 -0.64865 -0.59756 -0.55166 -0.54525 -0.53365 -0.52961 -0.50863 -0.46538 -0.45465 -0.45086 -0.43557 -0.41987 -0.40792 -0.39748 -0.39192 -0.38795 -0.37700 -0.37252 -0.37033 -0.36635 -0.36262 -0.33304 -0.32408 -0.31741 -0.31194 -0.30510 -0.29900 -0.29394 -0.29054 -0.26102 -0.23016 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1.33775 1.36911 1.40365 1.41290 1.50316 1.51204 1.82705 22.29501 22.38665 22.51530 22.54232 22.55598 22.56135 22.57141 22.62210 22.64265 22.65284 22.67397 22.69199 22.70320 22.77818 22.78736 31.45463 41.57323 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75902 -13.97191 -9.95608 -9.93098 -9.91742 -9.91300 -9.90894 -9.90862 -9.90860 -9.90798 -9.90745 -9.90392 -9.89943 -9.89870 -9.89815 -9.89744 -9.89271 -0.92900 -0.79613 -0.77993 -0.76780 -0.71003 -0.67602 -0.67097 -0.66510 -0.64865 -0.59756 -0.55166 -0.54525 -0.53365 -0.52961 -0.50863 -0.46538 -0.45465 -0.45086 -0.43557 -0.41987 -0.40792 -0.39748 -0.39192 -0.38795 -0.37700 -0.37252 -0.37033 -0.36635 -0.36262 -0.33304 -0.32408 -0.31741 -0.31194 -0.30510 -0.29900 -0.29394 -0.29054 -0.26102 -0.23016 -0.22799 -0.21722 -0.21123 -0.20295 -0.17399 -0.04468 -0.04089 -0.03185 -0.02627 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13239 0.85935 0.94125 0.93115 1.03013 1.15251 1.22667 0.24067 0.36883 0.41584 1.15926 0.83131 0.82760 0.75489 0.90561 0.95426 1.22661 0.17057 0.18224 0.57656 1.17441 0.81386 0.73581 0.66922 0.85928 0.79669 0.90589 0.04470 0.07379 0.19851 1.17440 0.81393 0.75586 0.39500 0.80124 0.86702 0.91752 0.15502 -0.07354 -0.28677 1.17440 0.81392 0.75359 0.43686 0.88189 0.90071 0.79977 -0.10811 -0.14244 0.12665 1.17444 0.81412 0.75045 0.58872 0.73834 0.92447 0.91441 0.05246 0.08717 0.15450 1.17439 0.81405 0.75145 0.55935 0.79536 0.88653 0.93022 0.21157 0.12327 0.20504 1.17438 0.81402 0.75064 0.55379 0.91284 0.90454 0.79896 0.03456 0.19286 0.25061 1.17439 0.81400 0.75343 0.55264 0.79466 0.88684 0.92976 0.19257 0.10292 0.15033 1.17438 0.81401 0.75144 0.56711 0.92064 0.90579 0.78638 0.08156 0.21598 0.20862 1.17433 0.81428 0.73188 0.62329 0.79840 0.90785 0.91944 0.06806 0.16858 0.20699 1.17442 0.81415 0.75484 0.52416 0.79540 0.88331 0.92551 0.21236 0.09364 0.04754 1.17441 0.81413 0.75473 0.52218 0.91405 0.89987 0.79064 0.05616 0.11182 0.19137 1.17442 0.81414 0.75512 0.53047 0.79070 0.87997 0.93382 0.18046 0.04970 0.11999 1.17442 0.81413 0.75438 0.52339 0.90860 0.90012 0.79416 -0.00180 0.11814 0.23231 1.17443 0.81417 0.75540 0.53972 0.79543 0.89524 0.90934 0.21586 0.16102 -0.01737 1.17442 0.81416 0.75481 0.53483 0.92691 0.88339 0.79189 0.14653 0.02193 0.19986 0.51231 0.28224 0.51441 0.29060 0.51369 0.28305 0.51581 0.24953 0.51569 0.24142 0.51363 0.23109 0.51209 0.20915 0.51514 0.26801 0.51298 0.28212 0.51608 0.25756 0.51645 0.26020 0.51593 0.25801 0.51647 0.26083 0.51584 0.25603 0.51624 0.25836 0.50249 0.23066 0.50237 0.21540 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 32 33 34 O N C C C 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 -0.298793 -0.588905 -0.272152 0.480323 0.362766 -0.199074 -0.451225 -0.387214 -0.351527 -0.425919 -0.413093 -0.225336 -0.229369 -0.228788 -0.217838 -0.243242 -0.248737 0.205452 0.194992 0.203254 0.234663 0.242886 0.255288 0.278757 0.216848 0.204903 0.226367 0.223347 0.226064 0.222694 0.228126 0.225406 0.266843 0.282232 0.00000 -6.01569436e-01 -1.36746165e-01 -1.07785367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5290 -0.3476 -0.2740 1.5918 -91.4170 -90.5471 -98.8530 -1.6230 2.1336 -4.4720 2.1887 3.0586 -5.2473 -1.6230 2.1336 -4.4720 18.4924 11.5628 4.6395 -30.8677 13.1273 -29.2671 1.3245 -17.1755 -13.1065 4.3721 -3210.8995 -2283.9183 -459.5972 -141.4678 164.1896 -37.8638 11.5591 148.4394 42.2959 -844.3022 -729.8550 -496.4777 -87.9518 70.1475 51.1503 0 -710.791633 2.532E-9 1.899E-5 1.6272137,2.2740012,-3.9012149,-1.2066839,1.5862912,-3.3248307 C01 [X(C15H17N1O1)] -0.6015694 -0.1367462 -0.1077854 @ 0.000035814 0.000034930 -0.000043559 -0.000033170 -0.000011023 0.000068363 0.000000166 -0.000036220 0.000029594 0.000007590 -0.000001674 0.000004270 0.000024789 -0.000000928 -0.000000168 -0.000075101 0.000007032 0.000024235 0.000003507 0.000008727 -0.000006133 -0.000038863 0.000005135 0.000000957 0.000009218 0.000018435 0.000011560 -0.000012339 -0.000002295 0.000004423 0.000096016 -0.000021483 -0.000036662 -0.000007877 -0.000007491 -0.000004967 0.000006198 0.000005595 0.000004150 -0.000000541 0.000003938 -0.000007935 0.000008620 0.000001003 -0.000000216 -0.000000484 -0.000004780 0.000007645 -0.000000633 0.000000629 -0.000003722 -0.000003552 0.000001523 -0.000003315 0.000008988 0.000007188 -0.000000281 0.000005721 0.000001265 -0.000002739 -0.000000634 -0.000000469 -0.000000014 0.000009224 -0.000006263 0.000000027 0.000001796 -0.000015117 -0.000008033 0.000000552 -0.000003327 0.000001211 -0.000007558 0.000002819 -0.000005598 -0.000006876 -0.000000686 0.000004840 -0.000000259 0.000000372 -0.000000312 -0.000001462 -0.000003609 0.000005030 0.000000315 -0.000000664 -0.000000632 0.000002378 -0.000000718 0.000003281 -0.000001647 0.000000690 -0.000001518 0.000000775 -0.000002471 0.000002617 -0.000021512 -0.000007700 -0.000029617 -0.000009159 0.000027634 -0.000016781 210.1665999999999 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,11,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s4;s5;s2s6;s7;s8;s9;s10;s12s14;s13s15;s3;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036060 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,11,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s4;s5;s2s6;s7;s8;s9;s10;s12s14;s13s15;s3;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25798.inp" -scrdir="/scratch/" chk=000036060-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 000036060 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 16 14 12 12 12 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 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 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 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| 0.000173 0.000041 0.097453 0.029709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.526531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.5456603556 204 476 204 61 61 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 34 34 34 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 0 0 0 210.1665999999999 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,11,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s4;s5;s2s6;s7;s8;s9;s10;s12s14;s13s15;s3;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.723545 0.000000 1.475994 4.914729 0.000000 2.483659 5.337208 1.530570 0.000000 2.423900 6.126835 1.532636 2.562836 0.000000 1.470022 2.458116 2.461639 3.025969 3.763208 0.000000 3.562035 5.776283 2.560850 1.414822 3.668198 3.660684 0.000000 3.750422 7.416269 2.552120 3.027920 1.418179 4.988608 3.841043 0.000000 3.084462 5.795949 2.555923 1.418360 3.146369 3.726187 2.442845 3.523760 0.000000 2.728574 6.242372 2.568415 3.767884 1.415642 4.160051 4.979866 2.443345 4.117696 0.000000 2.418762 1.475323 3.773716 4.420632 4.816011 1.535238 5.152312 6.164092 4.846999 4.810578 0.000000 4.747472 6.588546 3.864087 2.458408 4.858101 4.731496 1.414996 4.847623 2.826360 6.169262 6.125895 0.000000 4.873345 8.582942 3.855686 4.395047 2.457701 6.213575 5.221868 1.411884 4.683394 2.825101 7.251852 6.140746 0.000000 4.392959 6.597736 3.855544 2.454989 4.472971 4.774786 2.821313 4.598690 1.410555 5.491725 5.862964 2.447208 5.688902 0.000000 4.138303 7.592767 3.866101 4.932377 2.454108 5.570971 6.107895 2.819219 5.141328 1.414036 6.143485 7.228377 2.442624 6.428262 0.000000 5.086021 6.965468 4.371149 2.840706 5.186639 5.206730 2.448167 5.168964 2.450724 6.385037 6.439524 1.412960 6.346676 1.416805 7.368074 0.000000 5.033943 8.665374 4.375306 5.193129 2.843458 6.462461 6.215485 2.449812 5.386087 2.453716 7.248511 7.223766 1.414710 6.521469 1.413460 7.359338 0.000000 2.110044 4.996296 1.116322 2.152703 2.162432 2.641045 2.599835 2.937931 3.452276 3.166642 4.028017 4.013126 4.225340 4.607576 4.389063 4.833913 4.820381 0.000000 2.128884 2.696079 2.768401 2.721652 4.194658 1.111298 3.161178 5.259832 3.261928 4.811721 2.187773 3.984125 6.566931 4.056596 6.213683 4.372917 6.977608 3.045039 0.000000 2.131644 2.734716 2.701385 3.393315 4.032438 1.110558 3.707828 5.160608 4.396686 4.521613 2.180746 4.876353 6.404594 5.412585 5.903925 5.619702 6.724310 2.395621 1.800267 0.000000 3.794606 5.800198 2.761533 2.176496 3.901668 3.742990 1.097804 4.074412 3.437571 5.198743 5.267803 2.180413 5.443858 3.919101 6.330269 3.442056 6.439174 2.330087 3.426764 3.459118 0.000000 4.145102 7.635797 2.746401 2.747883 2.179785 5.178512 3.205921 1.096563 3.346385 3.437213 6.512719 4.072482 2.176074 4.183999 3.915693 4.496321 3.441757 2.973195 5.264132 5.271608 3.435610 0.000000 2.949873 5.831446 2.742338 2.172655 2.971681 3.849630 3.431770 3.517626 1.095871 3.606266 4.719720 3.922194 4.480021 2.182463 4.544785 3.447422 4.926118 3.810659 3.586405 4.671228 4.336723 3.656847 0.000000 2.311555 5.448990 2.756016 4.046484 2.164329 3.637941 5.288049 3.427879 4.380293 1.093046 3.991714 6.502118 3.918055 5.781554 2.188036 6.711174 3.449421 3.345274 4.423136 4.080446 5.489707 4.331714 3.802489 0.000000 2.682957 2.106359 4.033218 4.990394 4.854353 2.159847 5.773657 6.245564 5.528765 4.611660 1.104854 6.885173 7.212165 6.673168 5.856043 7.282649 7.051768 4.167412 3.088909 2.470968 5.764512 6.721930 5.314299 3.686004 0.000000 2.572730 2.188311 4.001102 4.524650 4.863259 2.161768 5.450488 6.213584 4.624567 4.725585 1.114379 6.317366 7.219300 5.610900 5.985924 6.389009 7.127470 4.524751 2.564820 3.085977 5.767770 6.631452 4.294775 3.873236 1.784084 0.000000 5.644699 7.174658 4.739828 3.449032 5.761426 5.472990 2.180266 5.664171 3.922222 7.107642 6.872586 1.095867 6.936344 3.441950 8.157002 2.179328 8.090181 4.690490 4.709444 5.455914 2.509432 4.792039 5.018043 7.449959 7.628369 7.166709 0.000000 5.860089 9.558828 4.726259 5.054500 3.447762 7.150120 5.697017 2.175261 5.301849 3.921105 8.262610 6.464250 1.096020 6.119352 3.437944 6.656079 2.180892 5.015050 7.423630 7.297312 5.905841 2.501418 5.202617 5.014026 8.259193 8.242232 7.168118 0.000000 5.113165 7.193603 4.730438 3.446726 5.180511 5.543164 3.917321 5.284184 2.175697 6.043266 6.456465 3.440221 6.215640 1.096010 6.867529 2.180921 6.951932 5.580026 4.821481 6.293982 5.015106 4.960684 2.514845 6.310631 7.290300 6.036656 4.347812 6.609123 0.000000 4.750603 7.930755 4.742609 5.872073 3.444112 6.137445 7.094759 3.915434 6.010955 2.176061 6.470934 8.226818 3.437449 7.308045 1.096230 8.321725 2.178518 5.260380 6.862860 6.504116 7.312063 5.011890 5.303018 2.519885 6.057854 6.242943 9.175354 4.346256 7.673138 0.000000 6.147071 7.783682 5.467082 3.936644 6.249163 6.193851 3.442541 6.147290 3.443568 7.438073 7.365980 2.180033 7.256790 2.183506 8.375237 1.095941 8.303111 5.908542 5.288695 6.606989 4.348687 5.422615 4.354003 7.772302 8.259621 7.279944 2.512460 7.471776 2.513329 9.325326 0.000000 6.095835 9.688989 5.471243 6.256937 3.939469 7.531166 7.256441 3.443659 6.378926 3.447495 8.256304 8.216962 2.182602 7.451501 2.182380 8.305598 1.096011 5.891519 8.061444 7.790735 7.476533 4.347457 5.876175 4.358254 8.007891 8.097984 9.066696 2.515548 7.805477 2.513609 9.207523 0.000000 4.111558 1.023585 5.208950 5.340933 6.502926 2.814020 5.686740 7.725880 5.649966 6.745392 2.118022 6.297117 8.947349 6.255708 8.116261 6.562907 9.124346 5.375451 2.632201 3.224292 5.824360 7.848345 5.758575 6.021044 2.994594 2.510619 6.849699 9.883875 6.785597 8.513854 7.281798 10.166462 0.000000 4.505685 1.021989 5.771529 6.304944 6.887999 3.354840 6.777647 8.222409 6.744423 6.847568 2.120475 7.609507 9.326150 7.571810 8.141360 7.977016 9.295757 5.827031 3.704830 3.548189 6.761907 8.512958 6.699119 5.961477 2.350201 2.692599 8.183761 10.333256 8.125516 8.365266 8.785728 10.283191 1.700766 0.000000 C15H17NO 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 0 0 0 210.1665999999999 AuxInfo=1/0/N:16,17,12,14,13,15,7,9,8,10,11,6,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s4;s5;s4;s5;s2s6;s7;s8;s9;s10;s12s14;s13s15;s3;s6;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4874148 0.3540909 0.2271541 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= 9316 NPrTT= 47379 LenC2= 8463 LenP2D= 27690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.66D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.535937496115 -710.630213968439 -0.094276472324 -710.780171825173 -0.149957856734 -710.783813596064 -0.003641770892 -710.790599860356 -0.006786264292 -710.791492834570 -0.000892974214 -710.791511286305 -0.000018451735 -710.791518376783 -0.000007090478 -710.791604857504 -0.000086480721 -710.791605012057 -0.000000154554 -710.791605081854 -0.000000069796 -710.791605186084 -0.000000104230 -710.791605190569 -0.000000004485 -710.791605190907 -0.000000000339 -710.791605190944 -0.000000000037 -710.791605190955 -0.000000000011 -710.791605191 16 7.070575507877e+02 -3.898797980667e+03 1.358403164333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941954. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 3.01D+02 6.82D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 7.05D+01 1.44D+00. 102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 3.03D-01 5.18D-02. 102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 6.53D-05 9.22D-04. 64 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.58D-08 1.31D-05. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 1.02D-12 9.90D-08. 3 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 6.23D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.797 -18.034 184.802 10.322 -9.375 126.353 289.238 -38.765 335.568 30.569 -31.535 252.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2275.300S Fri May 5 07:22:39 2017 -18.75904 -13.97190 -9.95609 -9.93098 -9.91742 -9.91299 -9.90894 -9.90861 -9.90860 -9.90797 -9.90744 -9.90391 -9.89945 -9.89870 -9.89815 -9.89745 -9.89272 -0.92900 -0.79613 -0.77992 -0.76780 -0.71003 -0.67602 -0.67098 -0.66511 -0.64865 -0.59756 -0.55166 -0.54525 -0.53365 -0.52961 -0.50863 -0.46537 -0.45465 -0.45085 -0.43557 -0.41987 -0.40792 -0.39748 -0.39192 -0.38795 -0.37700 -0.37252 -0.37034 -0.36636 -0.36262 -0.33304 -0.32408 -0.31741 -0.31194 -0.30510 -0.29900 -0.29394 -0.29055 -0.26103 -0.23016 -0.22798 -0.21722 -0.21123 -0.20296 -0.17398 -0.04468 -0.04089 -0.03186 -0.02627 0.05026 0.07978 0.08821 0.09674 0.10237 0.10610 0.11443 0.12702 0.12919 0.13260 0.13699 0.13724 0.13976 0.14815 0.15270 0.15499 0.15845 0.16725 0.17282 0.17957 0.19525 0.20044 0.21037 0.21638 0.22042 0.22646 0.23528 0.23596 0.24882 0.25376 0.27344 0.27664 0.27819 0.28168 0.28653 0.29182 0.30341 0.31416 0.32319 0.32558 0.33164 0.34306 0.35189 0.35578 0.36267 0.36316 0.36750 0.37354 0.37466 0.38669 0.39311 0.40309 0.40521 0.41039 0.41715 0.41843 0.42587 0.43518 0.44090 0.45072 0.45846 0.47139 0.47758 0.48369 0.49800 0.50732 0.51620 0.51981 0.54156 0.55964 0.57401 0.58984 0.61255 0.62044 0.62225 0.63037 0.63400 0.64129 0.65570 0.67936 0.69644 0.71234 0.73301 0.75036 0.75573 0.82465 0.86415 0.88564 0.89372 0.90490 0.91187 0.92183 0.92892 0.93139 0.94363 0.95074 0.97196 0.97668 1.01072 1.02459 1.03297 1.04777 1.05083 1.08272 1.09411 1.11304 1.12103 1.12739 1.15462 1.17488 1.19520 1.22285 1.23481 1.26056 1.30364 1.33775 1.36910 1.40363 1.41291 1.50316 1.51204 1.82702 22.29501 22.38665 22.51530 22.54233 22.55598 22.56134 22.57140 22.62210 22.64265 22.65284 22.67397 22.69199 22.70320 22.77818 22.78735 31.45464 41.57321 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 32 33 34 O N C C C 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 -0.298709 -0.588848 -0.272754 0.480782 0.363018 -0.198998 -0.451243 -0.387354 -0.351731 -0.425727 -0.413156 -0.225380 -0.229389 -0.228753 -0.217794 -0.243288 -0.248733 0.205531 0.194955 0.203249 0.234654 0.242868 0.255335 0.278674 0.216865 0.204908 0.226378 0.223340 0.226036 0.222682 0.228137 0.225409 0.266824 0.282211 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 15 16 17 O N C C C C C C C C C C C C C C C -0.298709 -0.039813 -0.067223 0.480782 0.363018 0.199206 -0.216589 -0.144486 -0.096396 -0.147053 0.008617 0.000998 -0.006049 -0.002717 0.004889 -0.015150 -0.023324 0.00000 -5.78242927e-01 1.73114274e-01 1.66724899e-01 1.82797316e+02 -1.80342243e+01 1.84801728e+02 1.03224561e+01 -9.37512611e+00 1.26352595e+02 -10.8563 -6.5564 -3.7113 -0.0008 -0.0007 -0.0001 17.2232 28.2287 38.1929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0709 28.0673 38.1900 47.5422 62.0673 75.2929 116.9986 180.0803 191.8561 205.2864 213.7638 266.7537 268.5438 306.6596 401.5866 404.1629 415.8522 460.1845 472.3121 562.1822 580.8516 606.5367 614.9603 616.6209 652.7924 705.0759 705.5249 741.0146 769.8635 808.9538 828.1658 855.3565 859.8278 861.4816 920.7632 934.3306 943.6927 966.1976 977.8197 985.0370 990.0993 990.6838 996.3232 999.2876 1022.9578 1027.0140 1032.8081 1070.4649 1079.6443 1084.8736 1116.1574 1151.8412 1170.0009 1171.8315 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