Gaussian 09 GINC-KIMIK2020 CBGUSER 000240116 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,8,12,13,9,10,6,11,4,5,7,1,2,3/E:(1,2)(4,5)(14,15)/CRV:7.3,9.3/rA:39OOOCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s9;s10;s2;s3;s11;s11;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30773.inp" -scrdir="/scratch/" chk=000240116.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000240116 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 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R36 R37 R38 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 27 7 12 7 13 5 6 8 16 7 17 9 18 19 20 21 22 23 10 24 25 11 26 14 15 28 29 30 31 32 33 34 35 36 37 38 39 1.4372 0.9866 1.4182 1.4434 1.4346 1.4426 1.5459 1.5401 1.5308 1.1207 1.5494 1.1146 1.537 1.1097 1.1066 1.1084 1.1004 1.0944 1.0946 1.4995 1.1085 1.1096 1.3424 1.0884 1.4995 1.4976 1.095 1.0934 1.096 1.0936 1.0957 1.0953 1.0981 1.097 1.0988 1.1007 1.0984 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 7 7 5 5 5 6 6 8 1 1 1 4 4 7 4 4 4 9 9 18 2 2 2 3 3 5 4 4 4 21 21 22 6 6 6 10 10 24 9 9 11 10 10 14 2 2 2 28 28 29 3 3 3 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 27 12 13 6 8 16 8 16 16 4 7 17 7 17 17 9 18 19 18 19 19 3 5 20 5 20 20 21 22 23 22 23 23 10 24 25 24 25 25 11 26 26 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.0825 116.7316 114.8786 109.895 111.0813 107.275 110.5438 109.3001 108.6647 107.298 107.4913 107.8761 112.1043 111.4374 110.4117 112.6058 109.3342 109.8272 110.0699 109.3639 105.3879 109.6138 115.032 102.6429 102.4101 112.4148 114.9816 110.6056 111.7345 111.6456 107.4042 107.7796 107.4697 110.8376 109.9089 110.1035 109.7183 110.5897 105.5517 124.8337 114.3249 120.8367 121.2603 123.4628 115.2759 110.5612 109.4637 102.756 111.5974 111.1207 110.9976 109.7132 103.0092 110.1641 111.1776 111.3164 111.1566 111.1873 112.8474 110.8506 107.1856 107.3987 107.1028 111.5686 110.8433 112.6931 107.2339 106.902 107.3158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 27 27 27 12 12 12 7 7 7 13 13 13 7 7 7 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 1 1 1 4 4 4 17 17 17 4 4 4 18 18 18 19 19 19 6 6 24 24 25 25 9 9 26 26 10 10 10 15 15 15 10 10 10 14 14 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 7 7 7 12 12 12 7 7 7 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 4 7 17 3 5 20 28 29 30 2 5 20 31 32 33 1 7 17 1 7 17 1 7 17 9 18 19 9 18 19 9 18 19 21 22 23 21 22 23 21 22 23 2 3 20 2 3 20 2 3 20 10 24 25 10 24 25 10 24 25 11 26 11 26 11 26 14 15 14 15 34 35 36 34 35 36 37 38 39 37 38 39 176.5137 55.7588 -63.3101 -57.0188 57.7028 -176.6748 44.9281 -78.4058 163.5813 -67.806 169.6226 45.668 -70.0541 171.4796 52.8299 74.3157 -167.8927 -43.568 -48.3322 69.4594 -166.2159 -166.9569 -49.1653 75.1594 71.1376 -51.5485 -166.727 -165.8976 71.4163 -43.7622 -46.3364 -169.0225 75.799 52.8213 -66.7756 172.8336 -69.4509 170.9522 50.5614 170.6055 51.0086 -69.3822 177.2461 -63.9312 58.2944 59.5697 178.3924 -59.382 -65.3233 53.4994 175.7249 -177.1019 61.4448 -54.4176 -54.8297 -176.283 67.8546 60.5015 -60.9519 -176.8142 86.6726 -92.5443 -151.762 29.021 -35.7292 145.0539 179.8809 0.2629 -0.9501 179.4318 -125.5523 -5.0757 115.0543 54.0954 174.5719 -65.2981 -43.1191 76.3129 -163.3947 137.2419 -103.3261 16.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8756 LenP2D= 28189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.47D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00177 0.00216 0.00308 0.00344 0.00422 0.00579 0.00759 0.01013 0.01122 0.01237 0.01315 0.01408 0.01566 0.01677 0.02962 0.03250 0.03515 0.04111 0.04348 0.04699 0.04793 0.04931 0.05041 0.05433 0.05491 0.05574 0.05645 0.06789 0.06997 0.07082 0.07261 0.07416 0.07869 0.08695 0.09536 0.09728 0.10029 0.10142 0.10556 0.10624 0.12291 0.12752 0.15365 0.15827 0.15927 0.15995 0.15998 0.16000 0.16000 0.16001 0.16003 0.16006 0.16021 0.16031 0.16084 0.16109 0.16175 0.16358 0.16494 0.16873 0.17309 0.18171 0.19108 0.19826 0.21491 0.22134 0.22899 0.23819 0.24610 0.25055 0.25957 0.27963 0.28161 0.28393 0.29140 0.29850 0.30970 0.31504 0.32196 0.32456 0.32592 0.32793 0.32836 0.32889 0.32961 0.33085 0.33345 0.33624 0.33787 0.33830 0.33889 0.34010 0.34041 0.34132 0.34159 0.34180 0.34231 0.34307 0.34346 0.34416 0.34428 0.34718 0.35037 0.39120 0.39300 0.39827 0.41469 0.43966 0.50211 0.58368 RFO step: Lambda=-1.99971294D-08. 1 2 0.00129957 0.00000096 0.00000072 0.00000001 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 R36 R37 R38 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D82 2.78359 1.87869 2.74764 2.78781 2.77609 2.77950 2.92264 2.93578 2.92495 2.09989 2.91665 2.09923 2.93763 2.08950 2.09522 2.09127 2.08723 2.08799 2.08877 2.86754 2.09889 2.08787 2.57945 2.08163 2.87421 2.87164 2.08956 2.09213 2.08072 2.09543 2.08030 2.08891 2.09520 2.08663 2.09509 2.08251 2.09531 2.09451 1.85042 2.01154 1.97670 1.93295 1.96336 1.85916 1.92352 1.88925 1.89264 1.88751 1.89262 1.90312 1.99374 1.90944 1.87595 2.00762 1.90088 1.88839 1.89610 1.89892 1.86704 1.95437 2.01066 1.80885 1.82227 1.91702 1.95290 1.92383 1.95553 1.92205 1.89860 1.88722 1.87468 1.95928 1.90116 1.90773 1.90432 1.92468 1.86408 2.21627 2.01510 2.05122 2.11232 2.16673 2.00412 1.93600 1.94567 1.83850 1.91569 1.91878 1.90772 1.93324 1.85207 1.93286 1.91678 1.90679 1.92167 1.93847 1.95148 1.93857 1.88602 1.85926 1.88648 1.97415 1.93391 1.92465 1.89078 1.87710 1.85870 2.98578 0.81507 -1.22260 -1.08574 0.99312 3.13228 0.77979 -1.36077 2.85517 -1.19181 2.90458 0.80794 -1.09315 3.11049 1.02529 0.99625 3.10518 -1.07453 -1.16495 0.94398 3.04745 3.04687 -1.12739 0.97608 0.97383 -1.15890 3.10072 -3.12547 1.02499 -0.99858 -1.05827 3.09219 1.06862 0.92818 -1.18875 3.00903 -1.23825 2.92800 0.84259 2.97981 0.86288 -1.22253 3.13766 -0.99482 1.07759 1.03158 -3.10091 -1.02850 -1.09044 1.06026 3.13266 3.00972 0.89871 -1.13209 -1.13817 3.03401 1.00321 0.88854 -1.22247 3.02992 1.67083 -1.43248 -2.50317 0.67670 -0.46095 2.71893 -3.12496 0.00975 -0.02235 3.11237 -2.13253 -0.02421 2.08476 1.01533 3.12365 -1.05056 -0.06662 2.06041 -2.16928 3.06848 -1.08767 0.96582 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00014 0.00016 0.00014 0.00017 0.00012 0.00007 0.00007 0.00002 -0.00003 0.00006 0.00001 -0.00004 -0.00113 -0.00079 -0.00103 -0.00069 -0.00104 -0.00071 0.00026 0.00005 -0.00008 -0.00029 0.00050 0.00050 0.00051 0.00070 0.00069 0.00070 0.00072 0.00071 0.00071 0.00053 0.00052 0.00051 0.00002 0.00002 -0.00006 -0.00004 -0.00005 0.00000 -0.00006 -0.00003 0.00005 0.00000 0.00002 0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00005 -0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00006 0.00002 -0.00004 -0.00004 -0.00005 0.00008 0.00002 0.00003 -0.00009 0.00001 -0.00002 0.00005 0.00003 0.00008 -0.00009 -0.00001 -0.00004 0.00006 0.00000 0.00001 0.00003 0.00006 -0.00002 0.00005 -0.00013 -0.00006 0.00004 -0.00001 0.00009 -0.00008 0.00001 -0.00006 0.00012 -0.00002 -0.00002 -0.00002 0.00002 -0.00007 0.00008 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00005 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00003 0.00006 -0.00005 -0.00001 0.00006 -0.00004 -0.00003 -0.00008 -0.00001 0.00000 -0.00009 -0.00009 -0.00019 0.00014 0.00017 0.00018 -0.00014 -0.00017 -0.00004 -0.00117 -0.00118 -0.00114 -0.00005 -0.00016 -0.00010 0.00003 -0.00009 -0.00003 0.00004 -0.00007 -0.00001 -0.00046 -0.00040 -0.00034 -0.00053 -0.00046 -0.00041 -0.00048 -0.00041 -0.00036 0.00011 0.00000 -0.00004 0.00014 0.00004 0.00000 0.00005 -0.00005 -0.00009 0.00008 0.00009 0.00007 0.00013 0.00014 0.00012 0.00005 0.00006 0.00004 0.00030 0.00029 0.00021 0.00021 0.00020 0.00012 0.00022 0.00021 0.00013 -0.00141 -0.00123 -0.00131 -0.00114 -0.00132 -0.00115 0.00003 -0.00005 -0.00014 -0.00023 0.00151 0.00146 0.00149 0.00158 0.00154 0.00157 0.00145 0.00154 0.00146 0.00137 0.00146 0.00139 2.78361 1.87871 2.74758 2.78777 2.77604 2.77950 2.92258 2.93575 2.92500 2.09989 2.91666 2.09924 2.93757 2.08950 2.09522 2.09127 2.08724 2.08796 2.08878 2.86758 2.09886 2.08789 2.57944 2.08161 2.87422 2.87160 2.08956 2.09213 2.08071 2.09542 2.08030 2.08891 2.09520 2.08663 2.09507 2.08249 2.09531 2.09453 1.85046 2.01152 1.97664 1.93297 1.96333 1.85912 1.92347 1.88933 1.89266 1.88753 1.89253 1.90312 1.99372 1.90949 1.87598 2.00770 1.90080 1.88837 1.89606 1.89899 1.86704 1.95437 2.01069 1.80891 1.82225 1.91707 1.95277 1.92377 1.95558 1.92205 1.89869 1.88714 1.87469 1.95922 1.90127 1.90771 1.90430 1.92465 1.86409 2.21620 2.01517 2.05121 2.11231 2.16677 2.00408 1.93600 1.94567 1.83852 1.91567 1.91880 1.90770 1.93321 1.85211 1.93282 1.91678 1.90684 1.92164 1.93846 1.95145 1.93858 1.88601 1.85927 1.88651 1.97421 1.93386 1.92464 1.89084 1.87706 1.85867 2.98570 0.81505 -1.22260 -1.08583 0.99303 3.13209 0.77993 -1.36060 2.85535 -1.19195 2.90441 0.80790 -1.09432 3.10932 1.02415 0.99621 3.10502 -1.07463 -1.16493 0.94389 3.04742 3.04691 -1.12746 0.97607 0.97336 -1.15929 3.10037 -3.12600 1.02453 -0.99899 -1.05875 3.09178 1.06827 0.92829 -1.18875 3.00899 -1.23811 2.92804 0.84259 2.97987 0.86283 -1.22262 3.13774 -0.99473 1.07766 1.03170 -3.10077 -1.02838 -1.09039 1.06032 3.13271 3.01002 0.89900 -1.13187 -1.13796 3.03421 1.00333 0.88875 -1.22226 3.03005 1.66942 -1.43371 -2.50449 0.67556 -0.46227 2.71778 -3.12493 0.00970 -0.02249 3.11214 -2.13103 -0.02275 2.08625 1.01691 3.12518 -1.04900 -0.06517 2.06195 -2.16782 3.06985 -1.08622 0.96721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.007587 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.137950e-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 R36 R37 R38 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 27 7 12 7 13 5 6 8 16 7 17 9 18 19 20 21 22 23 10 24 25 11 26 14 15 28 29 30 31 32 33 34 35 36 37 38 39 1.473 0.9942 1.454 1.4752 1.469 1.4708 1.5466 1.5535 1.5478 1.1112 1.5434 1.1109 1.5545 1.1057 1.1087 1.1067 1.1045 1.1049 1.1053 1.5174 1.1107 1.1049 1.365 1.1016 1.521 1.5196 1.1057 1.1071 1.1011 1.1089 1.1008 1.1054 1.1087 1.1042 1.1087 1.102 1.1088 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 7 7 5 5 5 6 6 8 1 1 1 4 4 7 4 4 4 9 9 18 2 2 2 3 3 5 4 4 4 21 21 22 6 6 6 10 10 24 9 9 11 10 10 14 2 2 2 28 28 29 3 3 3 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 27 12 13 6 8 16 8 16 16 4 7 17 7 17 17 9 18 19 18 19 19 3 5 20 5 20 20 21 22 23 22 23 23 10 24 25 24 25 25 11 26 26 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 106.0215 115.253 113.2566 110.75 112.4925 106.5219 110.2094 108.2459 108.4403 108.1462 108.4391 109.0405 114.2328 109.4026 107.484 115.0282 108.9126 108.1966 108.6385 108.8004 106.9736 111.9771 115.2024 103.6394 104.4083 109.8369 111.8928 110.2276 112.0437 110.1254 108.7818 108.1299 107.4111 112.2587 108.9283 109.305 109.1096 110.2759 106.8036 126.9829 115.4566 117.5264 121.0268 124.1447 114.8275 110.9249 111.4784 105.3386 109.761 109.9381 109.3043 110.7668 106.1156 110.7444 109.8231 109.2507 110.1038 111.0664 111.8116 111.0721 108.0611 106.5275 108.0872 113.1103 110.8048 110.2744 108.3336 107.5497 106.4958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 27 27 27 12 12 12 7 7 7 13 13 13 7 7 7 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 1 1 1 4 4 4 17 17 17 4 4 4 18 18 18 19 19 19 6 6 24 24 25 25 9 9 26 26 10 10 10 15 15 15 10 10 10 14 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 5 5 5 7 7 7 12 12 12 7 7 7 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 4 7 17 3 5 20 28 29 30 2 5 20 31 32 33 1 7 17 1 7 17 1 7 17 9 18 19 9 18 19 9 18 19 21 22 23 21 22 23 21 22 23 2 3 20 2 3 20 2 3 20 10 24 25 10 24 25 10 24 25 11 26 11 26 11 26 14 15 14 15 34 35 36 34 35 36 37 38 39 37 38 171.0727 46.6999 -70.05 -62.2081 56.9015 179.4664 44.6784 -77.9666 163.5891 -68.2856 166.4202 46.2913 -62.6331 178.2182 58.7448 57.0811 177.9138 -61.5662 -66.7469 54.0858 174.6058 174.5725 -64.5948 55.9252 55.7961 -66.4 177.658 -179.0761 58.7278 -57.2143 -60.6342 177.1697 61.2277 53.1809 -68.1104 172.4045 -70.9467 167.762 48.2768 170.7307 49.4394 -70.0458 179.775 -56.9989 61.7412 59.105 -177.6688 -58.9288 -62.4778 60.7484 179.4884 172.4442 51.4926 -64.8638 -65.2122 173.8362 57.4798 50.9094 -70.0423 173.6014 95.7314 -82.075 -143.4213 38.7722 -26.4104 155.7832 -179.0473 0.5588 -1.2807 178.3254 -122.1852 -1.3873 119.4479 58.174 178.9719 -60.1929 -3.8173 118.0528 -124.2906 175.8108 -62.3191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,8,12,13,9,10,6,11,4,5,7,1,2,3/E:(1,2)(4,5)(14,15)/CRV:7.3,9.3/rA:39OOOCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s9;s10;s2;s3;s11;s11;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.703064 0.000000 2.719672 2.331349 0.000000 2.403463 3.049173 3.738566 0.000000 1.437227 2.504256 2.326805 1.545884 0.000000 3.023668 4.377901 4.839439 1.540142 2.526304 0.000000 2.409316 1.418182 1.434594 2.567670 1.549384 3.906648 0.000000 2.772541 3.780516 4.373752 1.530829 2.536849 2.523929 3.137189 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2.807797 0.000000 3.571576 3.111122 4.209597 2.213661 2.919479 3.512636 2.822733 1.104915 4.809320 6.038893 6.973479 4.307825 4.871807 8.263034 7.119953 2.471979 3.884972 3.820676 3.697657 2.270642 1.796284 0.000000 3.957183 4.486670 5.455853 2.189708 3.522559 2.695161 4.112180 1.105331 4.181031 5.071861 5.997733 5.373954 6.372543 7.099265 6.388555 2.576499 4.353439 2.962060 2.423488 3.797900 1.789273 1.781426 0.000000 4.110796 4.702185 5.335063 2.803438 3.299635 2.184111 4.562415 4.237193 1.110687 2.154010 3.380835 4.284783 6.733700 4.619029 4.077618 2.594561 2.772275 3.087894 2.572015 5.299227 4.824117 4.908658 4.424772 0.000000 2.990479 4.847983 4.619663 2.909119 2.759760 2.184690 4.214892 4.312851 1.104853 2.164554 2.764981 4.599764 6.089996 4.261488 2.781041 3.287350 2.183662 2.485494 3.090203 4.966752 4.509002 5.091476 4.764057 1.778719 0.000000 5.557518 6.982995 7.447206 4.418561 5.223641 3.052800 6.660972 5.458772 2.225527 1.101552 2.113388 6.717297 8.881208 2.678136 3.525420 4.477621 4.910375 3.506258 2.827617 7.212969 5.855785 6.376487 5.245960 2.450884 3.094898 0.000000 0.994159 3.871649 2.195790 3.288836 1.991599 3.837048 2.477026 3.849404 4.231289 5.420525 5.711392 4.426084 3.370944 7.186616 4.979683 4.107065 2.404639 3.539267 4.879382 2.832269 3.446708 4.209770 4.847139 4.783326 3.541927 6.353294 0.000000 4.315251 2.136403 2.583302 4.180040 3.190195 5.214385 2.658357 5.218913 5.018721 6.460230 7.307117 1.105749 3.327908 8.761975 7.165901 3.845703 2.662383 5.814597 6.007346 3.666944 5.704783 5.021340 6.088235 4.594513 4.565162 7.023704 4.144969 0.000000 4.331825 2.144311 3.613462 3.214029 2.912281 4.151151 2.912101 4.379434 3.974894 5.385589 6.463545 1.107106 4.599239 7.834474 6.684472 2.506286 2.419850 5.004887 4.715620 3.823138 5.131196 4.294425 5.009022 3.303260 3.906528 5.732075 4.571737 1.810014 0.000000 5.437134 2.061082 3.824956 4.547024 4.081095 5.750443 3.351509 5.345823 5.748022 7.180569 8.241506 1.101069 4.244869 9.629718 8.368883 3.851245 3.808651 6.537104 6.279971 4.074062 6.078177 4.897672 6.041672 5.098866 5.614599 7.512800 5.467353 1.807037 1.801111 0.000000 4.069303 3.468596 2.132956 5.161595 4.024984 6.435867 2.753813 5.112071 7.067709 8.482521 9.037888 4.478008 1.108853 10.538818 8.456666 5.538913 4.576125 6.426159 7.264624 2.452599 4.907037 4.634145 6.183927 7.231772 6.556906 9.244462 3.510007 4.272486 5.311235 5.002825 0.000000 4.508735 3.947813 2.067401 5.849219 4.437895 6.967909 3.368453 6.229234 7.219937 8.611690 9.075870 4.392991 1.100848 10.586891 8.373982 6.142784 4.568690 7.008463 7.924454 3.637687 6.095725 5.903920 7.328591 7.319276 6.505033 9.444947 3.714325 3.765711 5.270017 4.913217 1.808128 0.000000 4.733961 2.693011 2.130041 5.293535 4.160914 6.655563 2.721746 5.565549 7.039647 8.532731 9.245732 3.321632 1.105401 10.763188 8.824292 5.324909 4.389673 6.922702 7.459546 2.912363 5.701313 4.992711 6.599114 6.933758 6.550366 9.205647 4.248219 3.060892 4.348498 3.586221 1.805469 1.808401 0.000000 7.141236 9.542695 9.234177 7.082841 7.375985 5.635436 8.897023 8.121162 4.626595 3.257044 2.180577 9.194085 10.691753 1.108730 2.829965 7.444851 6.923364 5.491621 5.771710 9.508526 8.142800 9.138218 8.077269 5.207941 4.742262 3.475635 7.688929 9.141474 8.329987 10.111211 11.083308 10.965897 11.249930 0.000000 7.084667 9.132209 9.241379 6.457853 7.111226 4.950041 8.629049 7.370236 4.155164 2.638896 2.186458 8.865429 10.700995 1.104197 3.518741 6.702212 6.786248 4.977750 4.758523 9.154179 7.536124 8.385264 7.113802 4.616873 4.681579 2.328777 7.809071 9.029263 7.914143 9.713124 11.032920 11.145023 11.158602 1.790991 0.000000 6.773399 9.471222 9.191713 6.674187 7.169104 5.142743 8.709890 7.421424 4.606675 3.241784 2.180605 9.390417 10.617349 1.108671 2.845244 7.189741 6.981759 4.777516 5.120546 9.132280 7.320901 8.503052 7.246248 5.394384 4.895633 3.438509 7.441832 9.455657 8.566696 10.346788 10.837256 10.991225 11.230645 1.777020 1.791239 0.000000 3.491951 6.501082 5.642040 4.366028 4.088602 3.361232 5.530112 5.410482 2.716690 2.721709 2.199600 6.436056 7.045859 3.526442 1.102017 5.067406 3.778270 2.910601 4.172805 6.105465 5.198113 6.330363 5.821499 3.690205 2.090695 3.812371 3.893819 6.229082 5.891618 7.503828 7.367716 7.276395 7.750448 3.862902 4.369557 3.839765 0.000000 5.256102 8.065220 7.203660 5.998334 5.768626 4.847261 7.194079 7.107554 3.869097 3.260675 2.176130 7.789332 8.600221 2.857189 1.108791 6.564336 5.281745 4.498046 5.474884 7.845834 6.942036 8.048229 7.414983 4.667014 3.367928 4.165331 5.559785 7.502500 7.157005 8.811089 9.006744 8.714898 9.287338 2.677285 3.856436 3.248267 1.792360 0.000000 4.839674 8.090178 7.250391 5.611057 5.605143 4.353076 7.068187 6.394843 3.923826 3.287637 2.169087 8.125854 8.609262 2.795938 1.108365 6.375258 5.457817 3.674560 4.862342 7.492044 6.050370 7.422434 6.591499 4.954013 3.661569 4.168813 5.304137 7.984131 7.533382 9.187322 8.803296 8.842462 9.369900 3.132968 3.818676 2.626927 1.783122 1.776456 0.000000 1.0281003 0.2317452 0.2229761 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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8622 LenP2D= 27625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.85D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -695.995364527762 -696.103514105600 -0.108149577838 -696.359050911923 -0.255536806323 -696.366834553953 -0.007783642030 -696.370814465854 -0.003979911901 -696.371045586963 -0.000231121109 -696.371070054554 -0.000024467591 -696.371072981422 -0.000002926868 -696.371110736053 -0.000037754631 -696.371110973732 -0.000000237679 -696.371110985637 -0.000000011906 -696.371111033828 -0.000000048191 -696.371111035229 -0.000000001401 -696.371111035347 -0.000000000118 -696.371111035352 -0.000000000005 -696.371111035 15 6.935884296078e+02 -3.817973089099e+03 1.331646047517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.22396595e-01 -6.34654637e-01 -4.20173626e-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 35 36 37 38 39 8 8 8 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 1 1 1 1 1 1 1 0.007753471 -0.004899032 0.021998083 -0.014306753 0.021771951 -0.004642142 0.010047491 -0.013429608 0.009534333 0.000504664 0.000958714 -0.005640079 -0.006506686 0.011546966 -0.003977404 -0.001715853 0.001643864 0.003595570 0.011339472 -0.002706277 -0.001060216 -0.003377646 0.000088002 0.006521466 -0.003331831 -0.002781264 -0.004516995 -0.008584286 0.009805113 -0.011090876 0.014746762 -0.004183572 0.003095494 -0.003437990 0.003220431 -0.004858098 0.001196837 -0.008209316 -0.001603706 0.007504412 0.002976618 -0.000328360 -0.010464426 -0.004678802 0.004933116 0.002767730 -0.003014271 0.004855468 -0.006310825 0.004458142 -0.004188849 -0.001326271 0.000247732 -0.001757830 -0.000214621 0.001220887 -0.001591724 0.005169280 -0.001659133 0.005046528 0.000920498 -0.001257262 0.001096246 -0.007247014 0.002275188 -0.000315228 0.003722493 0.005760613 -0.002347755 -0.000776933 0.001469916 0.001011648 0.001288869 0.000449274 0.001222737 0.008098697 0.003436207 -0.001265797 -0.002649261 -0.002952120 -0.001917848 0.001778814 -0.006952800 -0.001946905 0.008876496 -0.001416141 -0.005848323 0.002499542 -0.002525743 -0.007259058 -0.008114354 0.002176289 0.006045403 -0.008035489 -0.003425151 0.000206219 -0.006309154 0.001864724 -0.003901403 0.002309412 -0.006228894 -0.001486499 0.000791791 0.004603041 -0.002627522 0.002698642 -0.002108107 0.006034013 -0.003533427 -0.000397831 0.000984689 -0.002546110 -0.005092564 -0.003979983 0.004773555 -0.002055780 0.001971587 0.021998083 0.005908082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.384850876620 -696.384863432764 -0.000012556144 -696.384863087697 0.000000345066 -696.384863546510 -0.000000458813 -696.384863551648 -0.000000005138 -696.384863553783 -0.000000002135 -696.384863553896 -0.000000000113 -696.384863553911 -0.000000000014 -696.384863554 8 6.928245353610e+02 -3.770088585223e+03 1.308207517990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 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 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 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2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13235 0.85946 0.94244 0.92992 1.23334 1.07995 1.12302 0.46300 0.30795 0.39603 1.13240 0.85936 0.94711 0.89718 1.26180 1.21088 0.93779 0.45325 0.41739 0.13150 1.13238 0.85938 0.94037 0.91789 1.02189 1.06264 1.32717 0.25825 0.30327 0.48390 1.17434 0.81408 0.72461 0.56565 0.86643 0.85266 0.89413 0.01609 0.02336 0.07676 1.17443 0.81399 0.73863 0.60578 0.87284 0.87460 0.80241 0.04378 0.12134 0.07436 1.17433 0.81416 0.72533 0.63853 0.84950 0.90236 0.89486 0.07089 0.16262 0.16127 1.17460 0.81386 0.75870 0.55772 0.90828 0.72682 0.83487 0.07960 0.07940 0.17548 1.17423 0.81430 0.72238 0.71588 0.91439 0.90267 0.89304 0.22908 0.21829 0.19002 1.17426 0.81418 0.72356 0.65255 0.87199 0.91418 0.88570 0.09916 0.18661 0.15391 1.17444 0.81404 0.74797 0.50998 0.88682 0.88230 0.81355 0.09680 0.17781 0.23159 1.17448 0.81411 0.75659 0.37447 0.88616 0.86108 0.79267 -0.11174 -0.05250 0.11739 1.17435 0.81435 0.74619 0.67682 0.94701 0.94664 0.74001 0.20213 0.19609 0.09020 1.17436 0.81429 0.74794 0.67036 0.70951 0.96649 0.95351 0.06779 0.20870 0.19430 1.17423 0.81431 0.72565 0.72383 0.87756 0.92222 0.91850 0.15107 0.24548 0.23568 1.17421 0.81430 0.72289 0.73435 0.93081 0.88858 0.90575 0.24269 0.18609 0.20674 0.51497 0.28301 0.51964 0.23932 0.51121 0.24945 0.51456 0.28460 0.51700 0.22721 0.50789 0.25038 0.51296 0.26450 0.51104 0.27867 0.51341 0.30072 0.51660 0.25579 0.51713 0.26913 0.47874 0.16803 0.50995 0.25435 0.51416 0.27257 0.51393 0.25262 0.51243 0.27574 0.51379 0.25361 0.51124 0.25303 0.50786 0.27897 0.51175 0.26169 0.50802 0.27668 0.51171 0.24108 0.50787 0.27727 0.50773 0.27485 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 35 36 37 38 39 O O O 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 H H H H H H H -0.467471 -0.248648 -0.307147 -0.008098 -0.122169 -0.393868 -0.109326 -0.774290 -0.476115 -0.335290 0.387284 -0.533791 -0.507268 -0.788536 -0.806414 0.202017 0.241038 0.239345 0.200846 0.255791 0.241737 0.222544 0.210295 0.185866 0.227609 0.213731 0.353224 0.235699 0.213274 0.233448 0.211822 0.232602 0.235730 0.213173 0.226561 0.215297 0.247211 0.214860 0.217424 0.00000 -6.72962776e-01 -3.60904030e-01 -4.11290744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7105 -0.9173 -1.0454 2.2046 -84.7864 -93.1698 -92.5851 5.4688 0.0198 -1.4750 5.3941 -2.9894 -2.4047 5.4688 0.0198 -1.4750 -47.1889 -7.2963 -10.6217 -0.3921 -35.1464 15.7387 -22.2183 1.7708 4.3568 -2.4546 -5133.1271 -882.1447 -657.6524 178.6438 -68.6367 89.9472 7.0091 8.4737 -3.4520 -1019.6536 -975.3050 -261.6078 -17.7959 -35.1936 22.1276 0 -696.3848636 6.84E-9 1.241E-5 4.0103537,-2.2225316,-1.7878221,4.0659527,0.0147354,-1.0966177 C01 [X(C12H24O3)] -0.6729628 -0.360904 -0.4112907 @ -0.000001463 0.000001877 -0.000019045 0.000015189 -0.000025940 0.000005091 -0.000000655 0.000007346 -0.000001872 0.000021621 -0.000034609 -0.000012052 0.000023179 0.000030831 0.000010876 0.000005557 -0.000007700 0.000003181 -0.000039254 0.000009244 -0.000034539 -0.000039777 0.000008695 0.000027631 -0.000027922 0.000017063 0.000008772 0.000016090 0.000012702 -0.000007372 -0.000020155 0.000002147 0.000001177 -0.000014088 0.000016912 0.000020889 0.000018787 0.000000795 -0.000006988 0.000018392 -0.000000068 -0.000001465 -0.000011434 0.000002117 -0.000007229 -0.000005926 0.000001858 0.000010337 -0.000000878 -0.000003458 -0.000009579 -0.000005706 -0.000005981 0.000000699 -0.000003131 -0.000001015 0.000011369 0.000009550 -0.000003811 0.000009888 0.000014221 -0.000014123 0.000004394 0.000014429 -0.000003733 0.000009249 0.000000715 -0.000007073 0.000015169 0.000008371 0.000003329 0.000012117 0.000001121 -0.000009729 -0.000008860 0.000003328 -0.000006810 0.000004309 -0.000009269 -0.000017901 0.000000391 0.000004320 0.000010897 -0.000002171 0.000003675 0.000009479 0.000000753 0.000004619 0.000015145 0.000003340 0.000000074 -0.000005590 -0.000006002 -0.000003008 0.000000917 -0.000014416 -0.000000205 0.000002481 -0.000006588 -0.000001854 0.000004927 -0.000004685 -0.000006217 0.000001618 0.000006488 -0.000005088 -0.000008792 -0.000001798 0.000006346 -0.000000390 -0.000006763 0.000006578 0.000005230 -0.000011393 -0.000000132 -0.000008886 -0.000003302 192.12659999999994 AuxInfo=1/0/N:14,15,8,12,13,9,10,6,11,4,5,7,1,2,3/E:(1,2)(4,5)(14,15)/CRV:7.3,9.3/rA:39OOOCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s9;s10;s2;s3;s11;s11;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000240116 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,8,12,13,9,10,6,11,4,5,7,1,2,3/E:(1,2)(4,5)(14,15)/CRV:7.3,9.3/rA:39OOOCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s9;s10;s2;s3;s11;s11;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31627.inp" -scrdir="/scratch/" chk=000240116-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 000240116 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 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000182 0.000062 0.087389 0.027746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.646606e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.6716354509 198 456 198 60 60 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 39 39 39 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 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,8,12,13,9,10,6,11,4,5,7,1,2,3/E:(1,2)(4,5)(14,15)/CRV:7.3,9.3/rA:39OOOCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s9;s10;s2;s3;s11;s11;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.777435 0.000000 2.729717 2.422990 0.000000 2.445558 3.104762 3.807117 0.000000 1.473013 2.531285 2.380884 1.546596 0.000000 2.896817 4.550276 4.924821 1.553547 2.551076 0.000000 2.447470 1.453990 1.469041 2.594921 1.543422 3.953939 0.000000 3.028337 3.609715 4.371395 1.547817 2.572798 2.543736 3.057769 0.000000 3.491632 4.998153 5.228178 2.621734 3.065675 1.554527 4.529856 3.965511 0.000000 4.678082 6.508928 6.660501 3.954507 4.512703 2.550727 6.013305 5.088447 1.517436 0.000000 5.068106 7.477686 7.242149 4.921640 5.255822 3.484512 6.792062 5.964110 2.580284 1.364987 0.000000 4.378816 1.475248 2.978995 3.656900 3.034166 4.823980 2.473988 4.598625 4.813942 6.283134 7.281126 0.000000 3.989003 3.004063 1.470848 5.016330 3.729830 6.264047 2.455160 5.285521 6.671735 8.116288 8.699654 3.711973 0.000000 6.534176 8.934980 8.762395 6.287885 6.747503 4.781205 8.286587 7.222973 3.962571 2.513308 1.520964 8.708251 10.218397 0.000000 4.524114 7.452856 6.726075 5.126198 5.062557 3.893248 6.547340 6.135925 3.131125 2.549681 1.519607 7.329005 8.139835 2.561930 0.000000 3.384082 2.791903 4.132132 1.111215 2.145748 2.174699 2.838970 2.172242 2.861643 4.210874 5.363675 3.110966 5.269810 6.677510 5.765318 0.000000 2.114576 2.792254 2.589118 2.183452 1.110862 2.800031 2.155551 3.523541 2.704770 4.169344 4.914333 2.715196 4.029251 6.419301 4.734307 2.441759 0.000000 2.584211 5.128162 5.059179 2.179375 2.832947 1.105717 4.251804 2.759092 2.176661 2.828421 3.351309 5.548855 6.372106 4.624073 3.456765 3.085450 3.232084 0.000000 3.913004 5.169161 5.872140 2.172236 3.498098 1.108742 4.757204 2.736610 2.181004 2.719989 3.760928 5.467124 7.149695 4.808705 4.487685 2.491035 3.788857 1.779805 0.000000 2.741226 2.024260 2.118046 2.874215 2.209205 4.294966 1.106652 2.733526 5.172514 6.598298 7.356917 3.361898 2.616864 8.817814 7.107060 3.246354 3.097764 4.457973 4.977113 0.000000 2.659092 4.185675 4.364700 2.190403 2.774576 2.880298 3.286868 1.104514 4.323178 5.347002 6.001745 5.251187 5.230554 7.255160 5.951908 3.089618 3.817576 2.652796 3.221620 2.807797 0.000000 3.571577 3.111122 4.209597 2.213662 2.919480 3.512636 2.822733 1.104915 4.809320 6.038893 6.973479 4.307825 4.871808 8.263035 7.119954 2.471980 3.884973 3.820677 3.697658 2.270642 1.796285 0.000000 3.957184 4.486670 5.455853 2.189707 3.522560 2.695161 4.112180 1.105331 4.181031 5.071860 5.997733 5.373954 6.372544 7.099265 6.388555 2.576499 4.353440 2.962060 2.423487 3.797901 1.789274 1.781427 0.000000 4.110796 4.702185 5.335063 2.803438 3.299635 2.184111 4.562415 4.237194 1.110687 2.154009 3.380835 4.284783 6.733701 4.619028 4.077618 2.594561 2.772275 3.087894 2.572015 5.299227 4.824117 4.908659 4.424772 0.000000 2.990479 4.847982 4.619662 2.909118 2.759760 2.184690 4.214892 4.312851 1.104853 2.164554 2.764981 4.599764 6.089996 4.261488 2.781041 3.287350 2.183661 2.485493 3.090203 4.966751 4.509001 5.091476 4.764057 1.778719 0.000000 5.557518 6.982995 7.447206 4.418560 5.223641 3.052800 6.660972 5.458772 2.225527 1.101552 2.113388 6.717297 8.881208 2.678136 3.525420 4.477621 4.910375 3.506258 2.827617 7.212968 5.855784 6.376488 5.245959 2.450884 3.094898 0.000000 0.994159 3.871649 2.195790 3.288836 1.991599 3.837048 2.477025 3.849405 4.231289 5.420525 5.711392 4.426085 3.370944 7.186615 4.979682 4.107066 2.404639 3.539267 4.879382 2.832269 3.446708 4.209770 4.847139 4.783326 3.541926 6.353294 0.000000 4.315251 2.136403 2.583302 4.180041 3.190195 5.214385 2.658358 5.218913 5.018721 6.460230 7.307117 1.105748 3.327908 8.761975 7.165902 3.845703 2.662384 5.814597 6.007346 3.666944 5.704783 5.021341 6.088235 4.594513 4.565162 7.023704 4.144969 0.000000 4.331826 2.144312 3.613463 3.214030 2.912281 4.151151 2.912102 4.379435 3.974893 5.385589 6.463545 1.107106 4.599240 7.834473 6.684472 2.506285 2.419851 5.004887 4.715620 3.823138 5.131196 4.294426 5.009022 3.303260 3.906528 5.732074 4.571737 1.810014 0.000000 5.437134 2.061082 3.824955 4.547024 4.081094 5.750443 3.351509 5.345823 5.748022 7.180569 8.241506 1.101069 4.244869 9.629718 8.368883 3.851245 3.808651 6.537105 6.279972 4.074062 6.078176 4.897672 6.041672 5.098867 5.614598 7.512800 5.467353 1.807037 1.801111 0.000000 4.069304 3.468596 2.132956 5.161596 4.024984 6.435867 2.753813 5.112072 7.067709 8.482521 9.037888 4.478008 1.108852 10.538818 8.456666 5.538913 4.576125 6.426159 7.264624 2.452599 4.907038 4.634146 6.183928 7.231773 6.556906 9.244462 3.510007 4.272485 5.311236 5.002824 0.000000 4.508735 3.947814 2.067401 5.849219 4.437895 6.967908 3.368454 6.229235 7.219936 8.611689 9.075870 4.392991 1.100848 10.586891 8.373982 6.142784 4.568691 7.008463 7.924455 3.637687 6.095725 5.903920 7.328592 7.319276 6.505033 9.444947 3.714326 3.765711 5.270018 4.913217 1.808128 0.000000 4.733960 2.693011 2.130041 5.293535 4.160913 6.655562 2.721746 5.565549 7.039647 8.532730 9.245731 3.321632 1.105401 10.763187 8.824291 5.324909 4.389673 6.922702 7.459546 2.912363 5.701313 4.992711 6.599114 6.933758 6.550366 9.205646 4.248219 3.060892 4.348498 3.586220 1.805468 1.808401 0.000000 7.141235 9.542695 9.234176 7.082841 7.375985 5.635436 8.897022 8.121161 4.626595 3.257044 2.180577 9.194085 10.691753 1.108730 2.829965 7.444851 6.923364 5.491620 5.771710 9.508525 8.142800 9.138219 8.077268 5.207941 4.742262 3.475635 7.688929 9.141474 8.329987 10.111211 11.083308 10.965897 11.249929 0.000000 7.084668 9.132209 9.241380 6.457853 7.111226 4.950041 8.629049 7.370236 4.155164 2.638897 2.186458 8.865429 10.700996 1.104198 3.518742 6.702212 6.786248 4.977751 4.758524 9.154179 7.536124 8.385265 7.113802 4.616874 4.681580 2.328777 7.809071 9.029263 7.914143 9.713125 11.032920 11.145024 11.158602 1.790991 0.000000 6.773399 9.471222 9.191713 6.674187 7.169105 5.142743 8.709890 7.421424 4.606675 3.241784 2.180605 9.390418 10.617350 1.108671 2.845245 7.189742 6.981759 4.777517 5.120546 9.132280 7.320901 8.503053 7.246249 5.394384 4.895633 3.438509 7.441832 9.455658 8.566696 10.346789 10.837256 10.991225 11.230645 1.777019 1.791239 0.000000 3.491951 6.501081 5.642040 4.366028 4.088602 3.361232 5.530112 5.410483 2.716689 2.721708 2.199599 6.436056 7.045860 3.526441 1.102016 5.067406 3.778270 2.910601 4.172805 6.105465 5.198113 6.330364 5.821499 3.690205 2.090695 3.812370 3.893819 6.229083 5.891618 7.503828 7.367717 7.276395 7.750447 3.862901 4.369557 3.839765 0.000000 5.256102 8.065221 7.203660 5.998335 5.768627 4.847262 7.194080 7.107555 3.869098 3.260676 2.176130 7.789333 8.600222 2.857189 1.108792 6.564337 5.281745 4.498047 5.474885 7.845835 6.942036 8.048230 7.414984 4.667014 3.367929 4.165331 5.559785 7.502500 7.157005 8.811090 9.006745 8.714898 9.287338 2.677285 3.856436 3.248267 1.792361 0.000000 4.839674 8.090178 7.250391 5.611057 5.605143 4.353076 7.068187 6.394843 3.923827 3.287638 2.169087 8.125854 8.609263 2.795938 1.108366 6.375259 5.457817 3.674559 4.862342 7.492044 6.050369 7.422435 6.591499 4.954014 3.661569 4.168813 5.304137 7.984131 7.533382 9.187323 8.803297 8.842462 9.369900 3.132968 3.818677 2.626928 1.783122 1.776457 0.000000 C12H24O3 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 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,8,12,13,9,10,6,11,4,5,7,1,2,3/E:(1,2)(4,5)(14,15)/CRV:7.3,9.3/rA:39OOOCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s3s5;s4;s6;s9;s10;s2;s3;s11;s11;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0281001 0.2317453 0.2229761 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= 9591 NPrTT= 47358 LenC2= 8622 LenP2D= 27625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.85D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -696.031852419782 -696.129634161536 -0.097781741754 -696.369574343908 -0.239940182373 -696.379085477590 -0.009511133681 -696.384343467322 -0.005257989732 -696.384684204877 -0.000340737556 -696.384718796061 -0.000034591183 -696.384722071362 -0.000003275301 -696.384877927120 -0.000155855759 -696.384878113167 -0.000000186047 -696.384878164029 -0.000000050862 -696.384878219370 -0.000000055341 -696.384878221257 -0.000000001887 -696.384878221558 -0.000000000301 -696.384878221606 -0.000000000048 -696.384878221606 0.000000000000 -696.384878222 16 6.928245633033e+02 -3.770088988731e+03 1.308207911755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026057. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 1.50D+02 6.46D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 2.32D+01 1.42D+00. 117 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.73D-02 2.64D-02. 117 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 5.34D-06 1.83D-04. 48 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 2.93D-10 1.12D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 1.03D-14 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.868 5.081 136.606 -2.633 -6.214 121.237 232.788 22.474 234.433 -11.008 -19.993 197.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2359.600S Fri Feb 2 05:18:01 2018 -18.77911 -18.77284 -18.74912 -9.99416 -9.94452 -9.94289 -9.93827 -9.89750 -9.89542 -9.88234 -9.87837 -9.87801 -9.87731 -9.87620 -9.87083 -0.97194 -0.92048 -0.91045 -0.73240 -0.71668 -0.68019 -0.65711 -0.63013 -0.61114 -0.60767 -0.59440 -0.54800 -0.52943 -0.49068 -0.47176 -0.45229 -0.44861 -0.44428 -0.40781 -0.40667 -0.39236 -0.38653 -0.38269 -0.37966 -0.37198 -0.37123 -0.36088 -0.34846 -0.34121 -0.32767 -0.32365 -0.31622 -0.31424 -0.30710 -0.29975 -0.29616 -0.28506 -0.27402 -0.26987 -0.26647 -0.25478 -0.23380 -0.22705 -0.20485 -0.18756 0.00286 0.03481 0.04663 0.07627 0.08154 0.09214 0.09691 0.10664 0.11171 0.11689 0.12777 0.12954 0.13205 0.13976 0.14339 0.14441 0.15238 0.15844 0.16002 0.16375 0.16501 0.16974 0.17483 0.17784 0.17842 0.19037 0.19373 0.19945 0.20570 0.20943 0.21475 0.21931 0.22762 0.23254 0.23690 0.24041 0.24207 0.25293 0.26127 0.26627 0.27683 0.28372 0.29245 0.29698 0.30215 0.31599 0.32792 0.33866 0.34350 0.34701 0.35704 0.36307 0.37102 0.38445 0.39561 0.39786 0.40410 0.41229 0.42247 0.43802 0.45448 0.46274 0.46965 0.48284 0.49855 0.50631 0.51023 0.51863 0.53342 0.55527 0.57259 0.61838 0.63517 0.65324 0.67335 0.70350 0.72832 0.74643 0.77051 0.80778 0.82461 0.85890 0.86804 0.87798 0.89179 0.89804 0.92689 0.94260 0.96313 0.96751 0.98496 0.99525 1.01646 1.02458 1.03603 1.04365 1.05395 1.06516 1.06968 1.08637 1.09095 1.10740 1.11650 1.12201 1.12779 1.13714 1.14673 1.15671 1.15948 1.17633 1.22968 1.23989 1.26875 1.28703 1.32728 1.33554 1.34852 1.38422 1.40932 1.51862 1.67158 1.73811 1.78130 22.41673 22.46268 22.51648 22.54008 22.58390 22.61110 22.63483 22.64677 22.66352 22.68705 22.70873 22.75362 41.51685 41.53806 41.55151 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 35 36 37 38 39 O O O 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 H H H H H H H -0.467614 -0.248699 -0.307212 -0.008762 -0.121443 -0.393543 -0.109480 -0.774166 -0.476375 -0.335401 0.387445 -0.533692 -0.507294 -0.788506 -0.806395 0.202138 0.240982 0.239283 0.200829 0.255842 0.241715 0.222523 0.210281 0.185921 0.227637 0.213777 0.353225 0.235662 0.213274 0.233425 0.211854 0.232615 0.235723 0.213172 0.226553 0.215270 0.247185 0.214853 0.217399 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 O O O C C C C C C C C C C C C -0.114389 -0.248699 -0.307212 0.193377 0.119539 0.046569 0.146362 -0.099648 -0.062817 -0.121623 0.387445 0.148668 0.172898 -0.133512 -0.126958 0.00000 -6.75021039e-01 2.93504980e-01 4.58920779e-01 1.72867565e+02 5.08081752e+00 1.36605977e+02 -2.63330000e+00 -6.21404994e+00 1.21237245e+02 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