Gaussian 09 GINC-KIMIK2066 CBGUSER 000092569 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:7,11,12,5,3,4,6,10,9,8,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.1/rA:30OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8s9;s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25596.inp" -scrdir="/scratch/" chk=000092569.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092569 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 16 16 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 15.9949146 15.9949146 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 6 8 8 4 5 13 14 6 15 16 7 17 18 19 20 21 22 23 10 10 11 12 24 25 26 27 28 29 30 1.4207 1.3663 1.2195 1.5271 1.5284 1.0968 1.0968 1.5221 1.0972 1.0973 1.5204 1.0962 1.0962 1.0964 1.0964 1.0947 1.0947 1.0946 1.4823 1.3453 1.5075 1.5031 1.0878 1.0951 1.0952 1.095 1.0917 1.0947 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 1 1 1 4 4 19 5 5 5 21 21 22 1 1 2 10 10 11 8 8 9 9 9 9 25 25 26 9 9 9 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 2 10 10 11 12 12 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.8839 111.3349 109.6458 109.514 109.6578 109.4704 107.1224 111.6761 110.2735 110.2446 109.4196 109.2079 105.8454 111.4939 109.8491 109.8895 109.2232 109.0543 107.2288 108.8627 109.3953 109.4782 110.0202 109.9963 109.0736 111.0127 110.9926 110.2657 108.3079 108.0686 108.0868 126.2672 107.6873 126.04 119.7082 126.3273 113.9604 125.4105 115.1361 119.4399 110.1654 112.4635 110.3038 107.5864 108.5498 107.64 113.5826 110.1161 110.088 108.3187 106.3176 108.2205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 2 2 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 19 20 2 10 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 9 24 9 24 8 24 8 24 25 26 27 25 26 27 28 29 30 28 29 30 179.994 -59.7522 59.7196 0.0158 -179.1693 -178.2815 59.8325 -56.6851 60.191 -61.695 -178.2126 -57.0785 -178.9644 64.5179 178.6166 -60.161 57.5798 -59.8629 61.3595 179.1003 57.3882 178.6105 -63.6487 179.3633 59.4963 -60.6828 -58.26 -178.127 61.6938 57.1695 -62.6974 177.1234 -60.3365 60.1819 179.9275 178.0773 -61.4043 58.3414 61.1863 -178.2952 -58.5496 -151.9075 26.7421 28.9051 -152.4453 179.9992 1.403 0.7742 -177.822 121.5729 1.5633 -118.6101 -59.1103 -179.1199 60.7066 12.6368 -109.0387 131.7191 -166.6266 71.6979 -47.5444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5127 LenP2D= 16777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.01D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00163 0.00264 0.00392 0.00452 0.00495 0.00526 0.00591 0.01423 0.02042 0.02151 0.02789 0.03542 0.03565 0.03672 0.04853 0.04882 0.04918 0.05348 0.05540 0.05553 0.05621 0.06155 0.06674 0.06925 0.07318 0.07576 0.08268 0.08387 0.08430 0.11224 0.12107 0.12226 0.12257 0.13607 0.15815 0.15965 0.15998 0.16000 0.16003 0.16008 0.16057 0.16093 0.16175 0.16377 0.21708 0.21885 0.21935 0.22606 0.23361 0.24112 0.24789 0.25039 0.26913 0.29639 0.29940 0.30134 0.30969 0.31525 0.32020 0.32348 0.33987 0.33998 0.34034 0.34041 0.34067 0.34084 0.34103 0.34150 0.34195 0.34221 0.34250 0.34257 0.34273 0.34295 0.34356 0.34566 0.35007 0.37141 0.40415 0.43340 0.51479 0.61909 0.89679 RFO step: Lambda=-1.16897906D-08. 1 2 3 0.00212223 0.00000244 0.00000000 0.00000091 0.00000002 0.00000002 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 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 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 2.81516 2.66310 2.38270 2.92279 2.92150 2.09760 2.09776 2.88935 2.09234 2.09231 2.91727 2.09575 2.09560 2.09067 2.09099 2.09084 2.09088 2.08903 2.79050 2.59178 2.86686 2.86097 2.07057 2.09354 2.08393 2.09326 2.07655 2.09387 2.09443 2.02090 1.96716 1.91418 1.91410 1.90495 1.90454 1.85553 1.95200 1.91725 1.91749 1.90532 1.90429 1.86539 1.96983 1.90490 1.90443 1.91293 1.91296 1.85524 1.86950 1.89757 1.89554 1.95927 1.95775 1.88265 1.93770 1.93765 1.94527 1.87813 1.88113 1.88118 2.12402 1.90218 2.25698 2.09004 2.17830 2.01484 2.20751 1.99043 2.08524 1.92753 1.96210 1.92925 1.89166 1.85693 1.89280 1.95751 1.91921 1.91717 1.90804 1.90358 1.85545 -3.09738 -0.97642 1.06781 0.00068 -3.14021 -3.13361 1.03105 -1.01623 1.02346 -1.09507 3.14085 -1.00807 -3.12660 1.10931 3.14097 -1.01072 1.00977 -1.01089 1.12060 3.14109 1.01003 3.14153 -1.12117 -3.13750 1.06403 -1.05921 -1.01210 -3.09375 1.06619 1.02069 -1.06096 3.09898 -1.04721 1.04127 3.13864 3.10900 -1.08571 1.01166 1.07919 -3.11552 -1.01814 -3.14079 0.00231 0.00157 -3.13852 -3.13732 0.00270 0.00503 -3.13813 2.10001 -0.01512 -2.13294 -1.04227 3.12578 1.00796 -0.02793 -2.15500 2.09202 3.11439 0.98732 -1.04884 -0.00001 0.00004 0.00004 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 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -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 -0.00001 0.00000 -0.00001 -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 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00030 0.00017 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00009 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00007 0.00003 0.00021 -0.00011 -0.00006 -0.00012 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00006 -0.00001 0.00007 0.00000 -0.00005 0.00005 -0.00011 0.00002 0.00009 0.00012 -0.00002 -0.00012 0.00007 0.00000 -0.00005 0.00000 0.00003 -0.00002 0.00015 -0.00017 0.00002 -0.00260 -0.00268 -0.00270 0.00012 0.00015 0.00081 0.00090 0.00086 0.00081 0.00090 0.00087 0.00084 0.00094 0.00090 0.00023 0.00025 0.00025 0.00023 0.00025 0.00025 0.00019 0.00021 0.00020 0.00053 0.00052 0.00080 0.00052 0.00050 0.00078 0.00049 0.00048 0.00076 -0.00039 -0.00041 -0.00040 -0.00040 -0.00043 -0.00042 -0.00039 -0.00041 -0.00041 -0.00017 -0.00005 -0.00014 -0.00002 -0.00005 -0.00018 0.00003 -0.00010 0.00144 0.00127 0.00144 0.00137 0.00120 0.00137 -0.00130 -0.00150 -0.00153 -0.00122 -0.00142 -0.00145 0.00010 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00005 -0.00005 0.00001 0.00008 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00009 0.00001 -0.00010 -0.00003 0.00002 0.00004 0.00003 -0.00004 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00004 0.00002 -0.00060 -0.00064 -0.00065 0.00015 0.00013 -0.00007 -0.00010 -0.00007 -0.00008 -0.00010 -0.00008 -0.00008 -0.00011 -0.00009 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 0.00000 0.00008 -0.00003 0.00000 0.00008 -0.00003 0.00003 0.00011 0.00000 0.00011 0.00012 0.00012 0.00012 0.00013 0.00012 0.00011 0.00012 0.00011 -0.00008 -0.00014 -0.00011 -0.00017 -0.00020 -0.00014 0.00007 0.00013 0.00056 0.00053 0.00052 0.00031 0.00028 0.00027 -0.00027 -0.00026 -0.00031 -0.00001 0.00001 -0.00005 -0.00020 0.00018 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00011 0.00003 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00006 0.00006 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00016 -0.00011 0.00002 -0.00009 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00009 0.00000 0.00009 -0.00001 -0.00005 0.00007 -0.00003 0.00003 -0.00001 0.00009 0.00001 -0.00008 0.00010 -0.00004 -0.00009 -0.00002 0.00004 0.00001 0.00013 -0.00021 0.00004 -0.00321 -0.00332 -0.00335 0.00027 0.00027 0.00074 0.00080 0.00079 0.00073 0.00080 0.00078 0.00076 0.00083 0.00082 0.00027 0.00028 0.00028 0.00026 0.00027 0.00027 0.00024 0.00025 0.00025 0.00053 0.00060 0.00077 0.00052 0.00058 0.00076 0.00053 0.00059 0.00077 -0.00027 -0.00029 -0.00029 -0.00029 -0.00031 -0.00030 -0.00028 -0.00030 -0.00029 -0.00025 -0.00019 -0.00025 -0.00019 -0.00025 -0.00032 0.00010 0.00003 0.00200 0.00180 0.00196 0.00168 0.00148 0.00164 -0.00157 -0.00176 -0.00184 -0.00123 -0.00142 -0.00150 2.81496 2.66327 2.38273 2.92277 2.92148 2.09760 2.09777 2.88938 2.09233 2.09231 2.91727 2.09575 2.09560 2.09070 2.09099 2.09084 2.09088 2.08902 2.79039 2.59182 2.86684 2.86094 2.07056 2.09350 2.08392 2.09331 2.07656 2.09384 2.09444 2.02088 1.96720 1.91415 1.91410 1.90495 1.90454 1.85551 1.95199 1.91727 1.91746 1.90526 1.90435 1.86540 1.96981 1.90492 1.90444 1.91294 1.91296 1.85522 1.86955 1.89755 1.89571 1.95916 1.95777 1.88256 1.93770 1.93764 1.94528 1.87813 1.88113 1.88119 2.12393 1.90218 2.25707 2.09003 2.17825 2.01491 2.20748 1.99047 2.08524 1.92762 1.96211 1.92918 1.89176 1.85689 1.89271 1.95749 1.91926 1.91719 1.90817 1.90337 1.85550 -3.10059 -0.97974 1.06446 0.00095 -3.13994 -3.13288 1.03185 -1.01544 1.02419 -1.09427 -3.14156 -1.00731 -3.12577 1.11013 3.14124 -1.01044 1.01005 -1.01064 1.12087 3.14136 1.01027 -3.14140 -1.12092 -3.13696 1.06463 -1.05844 -1.01158 -3.09317 1.06694 1.02122 -1.06037 3.09975 -1.04748 1.04098 3.13835 3.10871 -1.08601 1.01136 1.07892 -3.11581 -1.01844 -3.14104 0.00212 0.00132 -3.13871 -3.13757 0.00238 0.00513 -3.13810 2.10201 -0.01332 -2.13099 -1.04059 3.12726 1.00960 -0.02950 -2.15676 2.09018 3.11316 0.98590 -1.05035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.009503 0.002122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.061595e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 6 8 8 4 5 13 14 6 15 16 7 17 18 19 20 21 22 23 10 10 11 12 24 25 26 27 28 29 30 1.4897 1.4093 1.2609 1.5467 1.546 1.11 1.1101 1.529 1.1072 1.1072 1.5438 1.109 1.1089 1.1063 1.1065 1.1064 1.1064 1.1055 1.4767 1.3715 1.5171 1.514 1.0957 1.1079 1.1028 1.1077 1.0989 1.108 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 1 1 1 4 4 19 5 5 5 21 21 22 1 1 2 10 10 11 8 8 9 9 9 9 25 25 26 9 9 9 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 2 10 10 11 12 12 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.7892 112.7099 109.6742 109.67 109.1457 109.1223 106.3138 111.8413 109.8501 109.8638 109.1668 109.108 106.8792 112.8632 109.1428 109.1159 109.6027 109.6045 106.2972 107.1147 108.7229 108.6067 112.2577 112.1708 107.868 111.0221 111.0194 111.4556 107.6091 107.7806 107.7837 121.6974 108.987 129.3156 119.7505 124.8074 115.4421 126.4809 114.0434 119.4756 110.4392 112.42 110.538 108.3841 106.3944 108.4493 112.1571 109.9629 109.846 109.3225 109.0669 106.3097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 2 2 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 4 19 20 2 10 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 9 24 9 24 8 24 8 24 25 26 27 25 26 27 28 29 30 28 29 -177.4669 -55.9446 61.181 0.0389 -179.921 -179.5428 59.0747 -58.2255 58.6398 -62.7427 -180.0428 -57.7584 -179.1409 63.559 179.9644 -57.9099 57.8556 -57.9199 64.2058 179.9714 57.8706 -180.0037 -64.2381 -179.7653 60.9647 -60.6882 -57.9889 -177.259 61.0881 58.4815 -60.7885 177.5585 -60.0005 59.6603 179.8309 178.1326 -62.2066 57.964 61.8332 -178.5059 -58.3354 -179.9539 0.1321 0.0901 -179.8239 -179.7553 0.1545 0.2884 -179.8018 120.3219 -0.8665 -122.2086 -59.7177 179.0938 57.7517 -1.6004 -123.4725 119.8639 178.4415 56.5694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:7,11,12,5,3,4,6,10,9,8,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.1/rA:30OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8s9;s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307606 0.000000 3.757164 5.159340 0.000000 2.394460 4.219973 1.527117 0.000000 4.917296 6.587420 1.528390 2.523171 0.000000 1.420685 2.723881 2.523103 1.522118 3.879592 0.000000 6.234347 7.650040 2.519995 3.875977 1.520380 5.042479 0.000000 1.366295 1.219456 4.879518 3.663752 6.165514 2.362172 7.396158 0.000000 3.546949 3.026177 7.267036 5.922352 8.432956 4.802650 9.751274 2.513573 0.000000 2.301018 2.410678 6.056838 4.674898 7.190413 3.629902 8.533071 1.482318 1.345299 0.000000 4.712939 4.505375 8.454144 7.022642 9.497856 6.071114 10.889587 3.879133 1.507482 2.468285 0.000000 4.325131 3.048332 7.806542 6.624454 9.093306 5.329126 10.293133 3.094658 1.503068 2.542595 2.524294 0.000000 4.068450 5.174774 1.096806 2.159010 2.160281 2.767174 2.761354 5.049933 7.527562 6.303457 8.757090 8.032384 0.000000 4.043871 5.136488 1.096830 2.157346 2.157906 2.740537 2.738876 5.017694 7.380511 6.280490 8.648286 7.730697 1.764763 0.000000 2.630457 4.623649 2.167289 1.097214 2.771564 2.152039 4.189319 3.926357 6.057551 4.735635 7.018069 6.950559 2.509688 3.070106 0.000000 2.618698 4.617871 2.166979 1.097288 2.746339 2.149387 4.158093 3.916488 5.900994 4.729444 6.902838 6.633851 3.070975 2.525919 1.750823 0.000000 5.064448 6.879857 2.162270 2.767651 1.096207 4.188521 2.147257 6.354386 8.562032 7.262620 9.529643 9.365937 2.501998 3.065945 2.563440 3.084084 0.000000 5.023883 6.838631 2.162808 2.747778 1.096239 4.157633 2.145118 6.310638 8.410259 7.219515 9.403651 9.089796 3.068064 2.514890 3.091681 2.514135 1.765013 0.000000 2.062780 2.696487 2.765899 2.159096 4.173226 1.096428 5.165096 2.640101 4.965753 3.986414 6.327795 5.214006 3.117654 2.527975 3.062823 2.501291 4.723523 4.348161 0.000000 2.063807 2.697261 2.775007 2.158790 4.197276 1.096425 5.201291 2.641129 5.139912 3.978476 6.440309 5.607092 2.566840 3.092150 2.497446 3.060500 4.399681 4.717309 1.786053 0.000000 6.438043 7.668849 2.782721 4.190236 2.168759 5.186577 1.094700 7.517771 9.861673 8.718878 11.063402 10.263823 3.129300 2.548536 4.742039 4.372641 3.065998 2.500756 5.074714 5.414040 0.000000 6.470328 7.705367 2.781207 4.203630 2.168532 5.211231 1.094731 7.554861 9.992736 8.755455 11.172276 10.510651 2.571202 3.094515 4.414818 4.726062 2.504412 3.064371 5.400812 5.137346 1.774738 0.000000 7.068660 8.629074 3.470787 4.676381 2.159275 5.966712 1.094566 8.292069 10.582269 9.347846 11.649842 11.195713 3.761730 3.745130 4.859558 4.823036 2.473788 2.472561 6.136298 6.175011 1.771923 1.772152 0.000000 2.437598 3.278632 6.062984 4.589127 7.030402 3.840573 8.451454 2.179554 2.105168 1.087808 2.652015 3.511629 6.339841 6.447502 4.427380 4.595081 6.958961 7.030585 4.414238 4.219515 8.753930 8.697257 9.180592 0.000000 5.491499 4.958870 9.247786 7.847741 10.349042 6.806993 11.717062 4.518693 2.147084 3.192351 1.095109 2.778601 9.456527 9.452638 7.807825 7.825212 10.354273 10.325790 7.075122 7.040273 11.903847 11.929585 12.507903 3.428793 0.000000 4.657411 4.911848 8.325634 6.837380 9.248374 6.069410 10.693224 4.079072 2.175663 2.597529 1.095161 3.481928 8.641494 8.643565 6.680977 6.698038 9.168536 9.142042 6.486333 6.452139 10.962807 10.986331 11.386492 2.309378 1.767308 0.000000 5.269175 5.124150 8.926448 7.500292 9.923829 6.605919 11.316033 4.507080 2.148735 3.176922 1.094988 2.792876 9.333823 9.037882 7.583762 7.237789 10.022301 9.720431 6.741080 7.103440 11.424169 11.684581 12.050620 3.389155 1.777981 1.767815 0.000000 3.965515 2.396371 7.151730 6.105534 8.499676 4.736734 9.608035 2.741273 2.182653 2.747622 3.477561 1.091700 7.363644 6.967470 6.569075 6.160014 8.868753 8.527120 4.453864 5.004875 9.501488 9.810734 10.549634 3.820629 3.827767 4.330474 3.730134 0.000000 5.035213 3.470979 8.499562 7.356030 9.837190 5.992451 11.006690 3.714381 2.142292 3.181501 2.876436 1.094714 8.608168 8.455619 7.619539 7.480985 10.068279 9.920673 5.930719 6.096369 11.003127 11.137145 11.938634 4.096858 2.700328 3.852016 3.296160 1.772414 0.000000 5.053291 3.980209 8.473830 7.282719 9.704576 6.069640 10.912192 3.949284 2.142728 3.298674 2.692772 1.095764 8.800731 8.328838 7.662747 7.149716 10.025718 9.594417 5.857605 6.473797 10.825548 11.211932 11.785555 4.162576 2.985720 3.726934 2.514694 1.750630 1.774608 0.000000 3.3136861 0.2438370 0.2326443 -9.89520 -9.89094 -9.88826 -9.88772 -9.88548 -9.88289 -9.87506 -1.02242 -0.94310 -0.75011 -0.73573 -0.69609 -0.65428 -0.62977 -0.61442 -0.55574 -0.52326 -0.51426 -0.47693 -0.44928 -0.44076 -0.41781 -0.40779 -0.39719 -0.39362 -0.37630 -0.37148 -0.36898 -0.34799 -0.34287 -0.33855 -0.32666 -0.32345 -0.31116 -0.29752 -0.29454 -0.29280 -0.28033 -0.27838 -0.25002 -0.22862 -0.21453 -0.05962 0.03307 0.08436 0.08724 0.09043 0.09781 0.10794 0.11236 0.12913 0.13929 0.14507 0.15043 0.15313 0.16268 0.16698 0.17264 0.17668 0.18228 0.18906 0.19066 0.19232 0.20934 0.21181 0.21406 0.21975 0.22666 0.23517 0.24489 0.24829 0.25468 0.25824 0.26916 0.27304 0.27481 0.28700 0.30210 0.30520 0.31130 0.33028 0.33850 0.34346 0.34644 0.35054 0.37094 0.37949 0.38016 0.39579 0.42895 0.43673 0.44453 0.46240 0.48037 0.50008 0.50725 0.50946 0.51237 0.52752 0.53648 0.60730 0.61849 0.68491 0.70513 0.73906 0.76083 0.81000 0.84423 0.85401 0.86024 0.87496 0.90957 0.92809 0.95127 0.96408 0.98817 0.99337 1.00774 1.01175 1.02532 1.04547 1.08201 1.08508 1.09366 1.11507 1.12368 1.14446 1.14825 1.17579 1.17745 1.18601 1.20191 1.21230 1.31032 1.33231 1.37073 1.44789 1.65954 1.77685 22.35285 22.49169 22.51825 22.56723 22.60959 22.62251 22.65325 22.67019 22.68341 22.74310 41.52657 41.55886 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 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0.99834 1.20028 1.26184 0.12323 0.37309 0.45266 1.13246 0.85923 0.97300 0.83985 1.30694 1.07468 1.02565 0.43802 0.19965 0.37768 1.17426 0.81425 0.72605 0.59530 0.86573 0.88695 0.92436 0.04620 0.13315 0.18269 1.17424 0.81419 0.72557 0.60334 0.86470 0.88736 0.93428 0.05341 0.13173 0.20818 1.17426 0.81427 0.72651 0.58859 0.86361 0.88698 0.92514 0.04238 0.13907 0.20268 1.17431 0.81416 0.74683 0.59296 0.76076 0.88550 0.97996 0.00581 0.10193 0.22315 1.17422 0.81433 0.72649 0.67036 0.88991 0.91011 0.92342 0.15866 0.20191 0.22973 1.17452 0.81393 0.80513 0.20660 0.86099 0.88604 0.74545 0.08086 0.06463 0.15743 1.17451 0.81405 0.76712 0.34499 0.91426 0.87884 0.74429 -0.06284 -0.15117 0.12335 1.17432 0.81400 0.74962 0.53645 0.90366 0.90931 0.83197 0.07792 0.23577 0.25837 1.17419 0.81429 0.72783 0.71589 0.91238 0.90272 0.92932 0.20015 0.17992 0.22865 1.17415 0.81429 0.72535 0.72048 0.94104 0.89892 0.91460 0.25301 0.15284 0.19687 0.51822 0.28688 0.51819 0.29053 0.51676 0.27143 0.51651 0.27243 0.51920 0.27814 0.51917 0.27886 0.51830 0.26532 0.51804 0.26167 0.51547 0.27233 0.51545 0.27223 0.51601 0.26475 0.51594 0.23257 0.51093 0.26087 0.51485 0.24839 0.51139 0.26036 0.51049 0.21408 0.50956 0.25662 0.51226 0.27503 0.0310 1.5621 -0.5284 1.6494 -61.1571 -78.6756 -73.3780 3.9854 -2.0454 1.8076 9.9131 -7.6054 -2.3077 3.9854 -2.0454 1.8076 84.7941 7.9864 3.9497 5.4909 9.7444 -3.1292 6.0735 -2.3381 0.5914 3.0573 -5666.0730 -442.2419 -160.9154 -35.9161 -13.5517 4.3224 1.8324 -1.9125 -8.3641 -1041.2451 -986.0337 -93.8643 -3.6964 2.7471 -1.0069 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 0 152.1058 AuxInfo=1/0/N:7,11,12,5,3,4,6,10,9,8,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.1/rA:30OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8s9;s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333033 0.000000 3.826486 5.199942 0.000000 2.428510 4.230735 1.546675 0.000000 5.002751 6.649247 1.545991 2.574601 0.000000 1.489721 2.733101 2.547466 1.528978 3.931012 0.000000 6.355425 7.745359 2.574457 3.954954 1.543754 5.121907 0.000000 1.409250 1.260869 4.992505 3.737229 6.294651 2.456010 7.563474 0.000000 3.673796 3.093602 7.470323 6.100682 8.672932 4.971224 10.021131 2.543592 0.000000 2.349605 2.475820 6.173584 4.762281 7.327834 3.733003 8.703182 1.476667 1.371513 0.000000 4.818771 4.597873 8.641312 7.185297 9.718698 6.231480 11.140040 3.909717 1.517076 2.499509 0.000000 4.483443 3.037277 8.058358 6.850899 9.402244 5.512417 10.631734 3.114174 1.513959 2.558053 2.562614 0.000000 4.140540 5.224588 1.110002 2.186391 2.178951 2.785479 2.799620 5.171203 7.670469 6.426793 8.901835 8.144441 0.000000 4.138726 5.180513 1.110087 2.186401 2.178710 2.778477 2.798898 5.147504 7.647260 6.412685 8.888507 8.103154 1.776695 0.000000 2.641089 4.647001 2.186579 1.107216 2.817752 2.162251 4.255675 3.989984 6.167498 4.816317 7.127230 7.047059 2.540313 3.102778 0.000000 2.644297 4.607213 2.186744 1.107202 2.811280 2.161481 4.251099 3.967064 6.144864 4.803121 7.115101 7.007481 3.102891 2.545932 1.778686 0.000000 5.111851 6.928462 2.178187 2.798043 1.109024 4.220327 2.182174 6.453038 8.725730 7.367529 9.680669 9.553566 2.531979 3.092477 2.585461 3.129069 0.000000 5.109356 6.894345 2.177781 2.797161 1.108946 4.214794 2.182140 6.433049 8.704274 7.354166 9.667336 9.517368 3.092301 2.531452 3.138501 2.577438 1.774805 0.000000 2.121629 2.639686 2.837316 2.200723 4.273810 1.106333 5.301583 2.694518 5.165961 4.051390 6.502548 5.512303 3.172559 2.613329 3.102357 2.536849 4.803402 4.453387 0.000000 2.120265 2.709981 2.833898 2.199775 4.275740 1.106506 5.302016 2.730989 5.196455 4.070658 6.519771 5.565476 2.617014 3.157362 2.538489 3.101297 4.464710 4.800278 1.788725 0.000000 6.585365 7.774777 2.843073 4.281045 2.198363 5.281083 1.106424 7.706239 10.191609 8.911350 11.368420 10.706302 3.165042 2.614283 4.821377 4.476328 3.108651 2.547183 5.227405 5.523789 0.000000 6.584839 7.801392 2.840381 4.279618 2.198343 5.282317 1.106444 7.720001 10.207391 8.920011 11.377682 10.735339 2.612094 3.160006 4.477677 4.816028 2.549602 3.108659 5.526777 5.229076 1.785800 0.000000 7.200086 8.737019 3.537707 4.771950 2.203108 6.061687 1.105464 8.469255 10.872276 9.530081 11.919047 11.565223 3.815089 3.815863 4.943145 4.937587 2.528425 2.530754 6.288435 6.290015 1.786963 1.787014 0.000000 2.404613 3.363650 6.108496 4.598453 7.080600 3.894152 8.538569 2.167839 2.135529 1.095698 2.688123 3.539264 6.461495 6.464075 4.498154 4.504887 7.018404 7.019708 4.371195 4.368126 8.830146 8.827349 9.272249 0.000000 5.512133 5.137728 9.313394 7.877955 10.410158 6.889782 11.817535 4.557279 2.168570 3.228536 1.107851 2.835504 9.469881 9.620312 7.728467 7.917030 10.303295 10.440496 7.234117 7.029931 12.097073 11.975873 12.606263 3.458254 0.000000 4.709876 5.020599 8.447553 6.933246 9.386344 6.188826 10.862269 4.099278 2.189464 2.623896 1.102770 3.520415 8.781536 8.777877 6.776066 6.774032 9.274143 9.269605 6.567769 6.574024 11.154037 11.156220 11.565151 2.339330 1.792778 0.000000 5.528351 5.146059 9.320114 7.882399 10.406718 6.906211 11.816676 4.569216 2.169712 3.240267 1.107707 2.822273 9.646218 9.466978 7.929096 7.714550 10.446771 10.280575 7.033307 7.273050 11.968304 12.110053 12.600207 3.475419 1.774003 1.793396 0.000000 4.105321 2.219241 7.401834 6.329899 8.820331 4.890620 9.957690 2.698051 2.180469 2.713610 3.515248 1.098864 7.420409 7.376747 6.624547 6.584891 9.042120 9.005335 4.791461 4.848073 9.981039 10.010687 10.936671 3.802371 3.833378 4.356455 3.837408 0.000000 5.238089 3.784917 8.791502 7.594980 10.138725 6.257201 11.359240 3.898101 2.159918 3.286764 2.803783 1.108030 8.776484 8.908025 7.684118 7.842331 10.213995 10.326065 6.357815 6.163162 11.490549 11.385897 12.295901 4.183269 2.623954 3.822998 3.139591 1.800274 0.000000 5.202080 3.747507 8.735112 7.539189 10.071112 6.216275 11.292393 3.863992 2.158650 3.266440 2.828610 1.108325 8.903438 8.678125 7.827952 7.578653 10.296150 10.101087 6.068516 6.381406 11.288556 11.461167 12.223562 4.166737 3.204179 3.832394 2.636514 1.797663 1.773658 0.000000 3.5139766 0.2330722 0.2207282 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= 149 149 149 149 150 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5081 LenP2D= 16579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.09D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 148 148 148 148 148 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.227040584824 -541.261044990661 -0.034004405838 -541.456335438476 -0.195290447814 -540.714986225010 0.741349213466 -541.506690184801 -0.791703959791 -541.580650441035 -0.073960256235 -541.582443225926 -0.001792784891 -541.582535305097 -0.000092079171 -541.582561921658 -0.000026616561 -541.582564761174 -0.000002839516 -541.582594082210 -0.000029321036 -541.582594138032 -0.000000055821 -541.582594140564 -0.000000002532 -541.582594194849 -0.000000054285 -541.582594199286 -0.000000004437 -541.582594199403 -0.000000000118 -541.582594199427 -0.000000000023 -541.582594199427 0.000000000000 -541.582594199 18 5.396039384360e+02 -2.619732716835e+03 8.598750431893e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21934301e-02 6.14584536e-01 -2.07903473e-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 8 8 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 0.001271406 0.022314972 0.000535041 -0.006223257 -0.057314164 0.000601940 0.003156685 0.006940826 -0.000620721 0.005835577 0.000608430 0.000324681 -0.000740966 -0.004454628 0.000423429 -0.030255179 -0.009170159 -0.000867724 -0.006053958 0.002103210 -0.000371806 0.034436662 0.050761779 0.000321194 0.017859127 -0.000485866 -0.003515127 -0.015294359 0.000099738 0.004547807 -0.004094631 0.003151091 0.002210397 -0.006675984 -0.001931428 -0.005358288 -0.001652245 -0.004963554 0.006120890 -0.000732622 -0.005803234 -0.005613612 -0.000100002 0.003436173 0.006020716 0.000499202 0.002750541 -0.006365193 0.001376100 0.005739780 0.005293712 0.002552886 0.005051883 -0.005605663 -0.000082278 -0.007264727 -0.003596905 -0.000177580 -0.007051728 0.004448185 -0.000806255 -0.005086980 -0.005183439 -0.001946790 -0.004530131 0.005444876 -0.007498634 0.002582517 -0.000776223 -0.002449821 0.005268096 0.000264317 0.007894864 -0.002366887 0.001878547 -0.002633875 0.004339666 0.002508891 0.005265622 0.001007922 -0.006183607 -0.005397091 -0.004294987 0.003428983 0.005205274 -0.004292635 0.003771686 0.007462126 0.002854486 -0.004086982 0.057314164 0.010801110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.595862247235 -541.595870830674 -0.000008583439 -541.595870843085 -0.000000012411 -541.595870847874 -0.000000004788 -541.595870854575 -0.000000006702 -541.595870855085 -0.000000000510 -541.595870855113 -0.000000000027 -541.595870855118 -0.000000000005 -541.595870855 8 5.387952310885e+02 -2.596529822577e+03 8.488709950024e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 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 -18.791318 -18.745693 -10.016336 -9.943526 -9.936241 -9.905726 -9.899749 -9.893162 -9.892678 -9.890899 -9.886106 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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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13242 0.85925 0.95143 0.90665 0.97363 1.18060 1.25415 0.16618 0.38847 0.46585 1.13252 0.85918 0.97403 0.85767 1.30515 1.04205 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0.51124 0.27156 0.51156 0.23824 0.50559 0.26641 0.51112 0.25151 0.50571 0.26717 0.50300 0.19420 0.50561 0.27616 0.50518 0.27457 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 O O 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 -0.278633 -0.269034 -0.343996 -0.383181 -0.351444 -0.276294 -0.692737 0.240880 0.452508 -0.471305 -0.778312 -0.801536 0.188880 0.188607 0.208119 0.207571 0.196493 0.196653 0.223374 0.221538 0.210382 0.210291 0.217195 0.250204 0.228003 0.237364 0.227119 0.302801 0.218234 0.220255 0.00000 2.01080676e-01 6.18589211e-01 7.56427646e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5111 1.5723 0.1923 1.6644 -57.4411 -78.2575 -74.3692 4.4348 0.1600 -0.7439 12.5815 -8.2349 -4.3466 4.4348 0.1600 -0.7439 98.6513 5.7027 21.7586 6.7324 9.4297 5.8029 5.8114 -4.0346 10.1914 -0.4403 -5855.1212 -451.7575 -131.2936 -16.9570 24.3373 8.6997 -23.6344 36.0553 -19.0532 -1096.9380 -1033.4592 -93.9314 -9.0915 15.8313 -4.1503 0 -541.5958709 7.058E-9 1.255E-5 9.3540546,-6.1224439,-3.2316108,3.2971725,0.118992,-0.5530928 C01 [X(C10H18O2)] 0.2010807 0.6185892 0.0756428 @ -0.000039800 0.000012864 -0.000012943 -0.000001299 -0.000036865 0.000005014 -0.000007930 0.000007892 0.000001871 0.000003474 0.000001698 -0.000001999 0.000005298 -0.000003504 -0.000006432 0.000005131 0.000004359 0.000014054 -0.000000966 0.000003359 -0.000001346 0.000057533 0.000031450 0.000013331 0.000025691 -0.000007696 0.000006884 -0.000038915 -0.000013863 -0.000016839 -0.000013364 -0.000001111 0.000017814 0.000006039 0.000013581 0.000021629 0.000000541 0.000006138 0.000003935 0.000001715 -0.000004481 0.000004067 0.000000814 0.000005977 -0.000007654 -0.000003439 -0.000004777 -0.000006147 0.000000003 0.000008873 -0.000010076 -0.000000284 -0.000002108 -0.000008309 0.000000497 -0.000001426 0.000004561 -0.000000455 0.000000734 0.000001686 0.000000447 -0.000002660 0.000002186 -0.000000460 0.000007750 0.000001006 0.000002118 0.000001865 -0.000006402 0.000006628 -0.000000704 -0.000005009 0.000004627 -0.000000034 -0.000015496 0.000003091 -0.000003138 -0.000011351 0.000000880 -0.000001333 -0.000012567 -0.000003585 -0.000008286 0.000010146 -0.000003839 0.000001132 0.000007584 -0.000010188 -0.000015686 0.000006803 152.1058 AuxInfo=1/0/N:7,11,12,5,3,4,6,10,9,8,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.1/rA:30OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8s9;s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000092569 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:7,11,12,5,3,4,6,10,9,8,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.1/rA:30OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8s9;s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26408.inp" -scrdir="/scratch/" chk=000092569-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092569 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 16 16 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 15.9949146 15.9949146 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 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 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| 0.000192 0.000044 0.106773 0.031550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.157526e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.2677419908 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:7,11,12,5,3,4,6,10,9,8,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.1/rA:30OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8s9;s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333033 0.000000 3.826486 5.199943 0.000000 2.428510 4.230735 1.546675 0.000000 5.002752 6.649248 1.545991 2.574601 0.000000 1.489721 2.733101 2.547467 1.528978 3.931012 0.000000 6.355425 7.745360 2.574457 3.954955 1.543754 5.121907 0.000000 1.409250 1.260869 4.992505 3.737229 6.294651 2.456009 7.563474 0.000000 3.673796 3.093601 7.470323 6.100681 8.672932 4.971223 10.021131 2.543592 0.000000 2.349605 2.475819 6.173584 4.762280 7.327834 3.733002 8.703183 1.476667 1.371513 0.000000 4.818771 4.597872 8.641312 7.185297 9.718698 6.231479 11.140040 3.909716 1.517076 2.499509 0.000000 4.483443 3.037277 8.058359 6.850899 9.402245 5.512417 10.631735 3.114175 1.513960 2.558054 2.562613 0.000000 4.140539 5.224588 1.110003 2.186392 2.178950 2.785480 2.799621 5.171202 7.670469 6.426792 8.901834 8.144441 0.000000 4.138726 5.180513 1.110087 2.186401 2.178710 2.778476 2.798898 5.147504 7.647260 6.412685 8.888506 8.103154 1.776695 0.000000 2.641089 4.647001 2.186579 1.107216 2.817752 2.162251 4.255676 3.989984 6.167498 4.816317 7.127229 7.047060 2.540313 3.102778 0.000000 2.644297 4.607213 2.186744 1.107201 2.811280 2.161481 4.251099 3.967065 6.144864 4.803121 7.115101 7.007482 3.102891 2.545932 1.778685 0.000000 5.111850 6.928462 2.178187 2.798043 1.109024 4.220327 2.182175 6.453038 8.725729 7.367529 9.680668 9.553566 2.531978 3.092477 2.585461 3.129069 0.000000 5.109356 6.894346 2.177780 2.797161 1.108946 4.214794 2.182140 6.433049 8.704274 7.354166 9.667336 9.517368 3.092301 2.531452 3.138501 2.577438 1.774805 0.000000 2.121628 2.639686 2.837316 2.200722 4.273811 1.106332 5.301583 2.694517 5.165960 4.051389 6.502547 5.512302 3.172559 2.613330 3.102357 2.536849 4.803402 4.453388 0.000000 2.120266 2.709982 2.833898 2.199775 4.275740 1.106507 5.302015 2.730989 5.196455 4.070658 6.519771 5.565477 2.617014 3.157362 2.538489 3.101296 4.464709 4.800278 1.788724 0.000000 6.585365 7.774778 2.843073 4.281046 2.198363 5.281083 1.106424 7.706240 10.191609 8.911350 11.368420 10.706302 3.165043 2.614284 4.821377 4.476328 3.108651 2.547183 5.227406 5.523789 0.000000 6.584839 7.801392 2.840381 4.279618 2.198343 5.282317 1.106444 7.720001 10.207390 8.920011 11.377682 10.735339 2.612094 3.160005 4.477677 4.816028 2.549602 3.108659 5.526777 5.229075 1.785800 0.000000 7.200087 8.737020 3.537707 4.771951 2.203108 6.061688 1.105464 8.469255 10.872276 9.530081 11.919048 11.565223 3.815089 3.815864 4.943145 4.937587 2.528426 2.530754 6.288436 6.290015 1.786963 1.787014 0.000000 2.404613 3.363650 6.108496 4.598453 7.080601 3.894152 8.538569 2.167839 2.135529 1.095699 2.688122 3.539265 6.461494 6.464074 4.498154 4.504887 7.018404 7.019708 4.371195 4.368127 8.830147 8.827349 9.272250 0.000000 5.512132 5.137727 9.313393 7.877955 10.410158 6.889781 11.817535 4.557279 2.168569 3.228536 1.107851 2.835504 9.469881 9.620312 7.728467 7.917030 10.303295 10.440496 7.234115 7.029931 12.097073 11.975872 12.606263 3.458254 0.000000 4.709876 5.020599 8.447553 6.933246 9.386345 6.188825 10.862269 4.099279 2.189464 2.623896 1.102770 3.520416 8.781535 8.777877 6.776066 6.774032 9.274143 9.269606 6.567769 6.574025 11.154037 11.156220 11.565152 2.339330 1.792778 0.000000 5.528351 5.146059 9.320114 7.882399 10.406719 6.906211 11.816677 4.569217 2.169713 3.240268 1.107708 2.822274 9.646218 9.466978 7.929096 7.714551 10.446771 10.280576 7.033307 7.273051 11.968305 12.110053 12.600208 3.475419 1.774002 1.793396 0.000000 4.105321 2.219241 7.401834 6.329899 8.820332 4.890620 9.957691 2.698051 2.180469 2.713610 3.515248 1.098863 7.420409 7.376747 6.624547 6.584891 9.042120 9.005335 4.791461 4.848074 9.981039 10.010687 10.936672 3.802371 3.833377 4.356455 3.837408 0.000000 5.238089 3.784917 8.791502 7.594980 10.138725 6.257201 11.359241 3.898102 2.159918 3.286764 2.803783 1.108029 8.776484 8.908025 7.684119 7.842331 10.213995 10.326066 6.357814 6.163162 11.490549 11.385897 12.295902 4.183270 2.623954 3.822998 3.139591 1.800273 0.000000 5.202080 3.747506 8.735112 7.539189 10.071113 6.216275 11.292394 3.863993 2.158651 3.266440 2.828610 1.108325 8.903439 8.678125 7.827952 7.578654 10.296150 10.101087 6.068516 6.381406 11.288557 11.461166 12.223563 4.166738 3.204179 3.832395 2.636515 1.797662 1.773658 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:7,11,12,5,3,4,6,10,9,8,2,1/E:(2,3)/CRV:8.3,9.3,10.3,11.1/rA:30OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1s2;;s8s9;s9;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5139772 0.2330722 0.2207282 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5081 LenP2D= 16579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.09D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 148 148 148 148 148 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.258995102393 -541.253512297628 0.005482804766 -541.439862721071 -0.186350423443 -540.860359257463 0.579503463608 -541.551159955412 -0.690800697949 -541.592325535454 -0.041165580042 -541.595514879030 -0.003189343576 -541.595749001558 -0.000234122528 -541.595777710032 -0.000028708475 -541.595781165726 -0.000003455694 -541.595908099779 -0.000126934053 -541.595908157621 -0.000000057842 -541.595908152249 0.000000005372 -541.595908217556 -0.000000065307 -541.595908224052 -0.000000006496 -541.595908224368 -0.000000000316 -541.595908224388 -0.000000000020 -541.595908224401 -0.000000000013 -541.595908224 18 5.387950372231e+02 -2.596529479908e+03 8.488707924693e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932034. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 2.52D+02 1.24D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 9.21D+01 3.02D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.51D-01 4.10D-02. 89 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 6.97D-05 1.38D-03. 40 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 5.81D-09 9.81D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 3.39D-13 7.21D-08. 1 vectors produced by pass 6 Test12= 5.51D-15 1.08D-09 XBig12= 1.51D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.675 -1.600 105.639 0.707 0.178 81.473 260.355 4.330 190.324 1.782 0.783 133.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT886.600S 2017-06-19T22:46:23.000+02:00 -18.79132 -18.74569 -10.01634 -9.94353 -9.93626 -9.90574 -9.89975 -9.89317 -9.89268 -9.89090 -9.88611 -9.88063 -0.99019 -0.91292 -0.74791 -0.72734 -0.68661 -0.65199 -0.62972 -0.60866 -0.55134 -0.51875 -0.51537 -0.46634 -0.44025 -0.43524 -0.40511 -0.40449 -0.39275 -0.38932 -0.37246 -0.36733 -0.36555 -0.34512 -0.34460 -0.33384 -0.32635 -0.32352 -0.31498 -0.29598 -0.29275 -0.29031 -0.28086 -0.27783 -0.24346 -0.22647 -0.21345 -0.07447 0.03850 0.06335 0.08738 0.08755 0.09353 0.10205 0.10744 0.12545 0.13677 0.14068 0.14758 0.14835 0.16084 0.16151 0.16211 0.16694 0.17831 0.18257 0.18431 0.18476 0.20182 0.20504 0.20570 0.21479 0.21862 0.23328 0.23493 0.24390 0.24513 0.25754 0.27005 0.27203 0.27612 0.28686 0.29120 0.30500 0.30769 0.32510 0.33104 0.34024 0.34466 0.34523 0.35990 0.36922 0.38345 0.38548 0.42591 0.42960 0.43367 0.45144 0.46297 0.47898 0.49168 0.49953 0.50802 0.51545 0.53449 0.57509 0.61182 0.67575 0.71229 0.72950 0.75202 0.81426 0.83954 0.84802 0.86092 0.86774 0.90512 0.92209 0.94389 0.96924 0.97888 0.99489 1.00058 1.00770 1.02237 1.03546 1.07150 1.07499 1.08349 1.09603 1.12065 1.13433 1.13646 1.15166 1.16265 1.19043 1.20438 1.23844 1.29584 1.32400 1.36530 1.45915 1.66985 1.76758 22.33413 22.48601 22.51155 22.56392 22.59935 22.61777 22.64894 22.65857 22.67175 22.72379 41.52287 41.56260 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 O O 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 -0.278640 -0.269044 -0.344009 -0.383248 -0.351447 -0.276281 -0.692746 0.240913 0.452536 -0.471392 -0.778364 -0.801557 0.188892 0.188616 0.208136 0.207588 0.196497 0.196660 0.223358 0.221544 0.210382 0.210297 0.217197 0.250252 0.228032 0.237378 0.227144 0.302809 0.218234 0.220263 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.278640 -0.269044 0.033499 0.032477 0.041710 0.168621 -0.054870 0.240913 0.452536 -0.221140 -0.085810 -0.060250 0.00000 2.01340171e-01 -6.23128918e-01 3.62885616e-03 1.84675114e+02 -1.59971087e+00 1.05639170e+02 7.07432512e-01 1.77697516e-01 8.14733721e+01 -0.0007 -0.0004 -0.0001 4.3751 7.7734 17.3428 26.8807 48.3169 54.5926 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 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 26.8356 47.8291 54.3978 64.9619 93.1870 99.4891 112.1922 139.5003 143.0344 172.1074 209.7773 225.8343 242.3680 245.9731 330.7103 366.3016 388.3974 448.8329 465.8435 495.9901 693.7925 722.9101 730.7504 763.4263 825.0113 843.3286 875.1658 876.2737 908.6946 948.1485 964.9606 970.1967 988.0519 1020.9711 1066.5247 1071.6116 1077.7363 1087.8985 1120.0912 1126.7586 1148.8371 1202.2934 1237.6564 1251.5600 1257.1991 1281.5564 1293.2744 1316.5082 1354.1675 1360.0652 1376.8849 1388.2719 1389.5267 1396.4058 1450.5407 1456.3618 1467.0272 1467.8758 1468.3328 1475.0353 1476.5580 1483.3818 1487.1907 1490.4419 1609.2107 1663.5131 2957.8124 2965.3565 2970.0392 2970.3706 2972.6362 2988.5957 2997.3326 2997.8936 3024.1194 3035.4060 3042.1553 3042.5647 3067.7277 3072.3393 3072.4518 3092.9593 3124.4901 3143.4121 3.7744 1.8097 3.5664 4.0596 1.1312 2.5081 1.6969 1.9723 3.4705 1.3549 4.0799 1.1199 4.0182 3.2074 3.5772 3.5906 3.4315 3.0257 2.2878 3.6664 3.9253 7.1413 1.0683 1.1074 4.1232 1.1796 1.4678 3.0761 2.7520 1.5982 1.1626 3.4800 1.2330 3.6534 2.3207 2.0874 2.5167 1.7347 2.1665 2.5674 1.4793 1.4393 3.2135 1.3128 1.2123 1.1053 1.0853 1.3431 1.4908 1.5661 1.4717 1.3700 1.2488 1.2282 1.0682 1.0499 1.0817 1.0934 1.0784 1.0685 1.0428 1.0746 1.0465 1.0929 9.3312 5.8903 1.0587 1.0386 1.0384 1.0584 1.0372 1.0598 1.0569 1.0987 1.1026 1.0956 1.1041 1.0958 1.1032 1.1050 1.0993 1.0989 1.0975 1.0906 0.0016 0.0024 0.0062 0.0101 0.0058 0.0146 0.0126 0.0226 0.0418 0.0236 0.1058 0.0337 0.1391 0.1143 0.2305 0.2839 0.3050 0.3591 0.2925 0.5314 1.1132 2.1989 0.3361 0.3803 1.6535 0.4943 0.6624 1.3916 1.3388 0.8465 0.6378 1.9299 0.7092 2.2437 1.5553 1.4123 1.7223 1.2096 1.6015 1.9205 1.1503 1.2258 2.9002 1.2115 1.1290 1.0695 1.0695 1.3716 1.6107 1.7069 1.6438 1.5557 1.4206 1.4111 1.3243 1.3120 1.3716 1.3881 1.3699 1.3697 1.3395 1.3931 1.3637 1.4304 14.2369 9.6037 5.4572 5.3807 5.3966 5.5022 5.4002 5.5772 5.5943 5.8179 5.9408 5.9475 6.0201 5.9768 6.1172 6.1453 6.1143 6.1936 6.3124 6.3491 0.2462 0.2643 0.6578 2.6790 0.0063 0.0851 1.2586 0.9920 0.9373 0.0164 0.3628 0.0112 5.2171 3.9314 9.8211 2.0206 2.1670 8.7984 9.3153 0.0967 2.0095 3.6126 11.0675 0.0102 0.3733 1.0745 23.2560 0.5804 24.6123 11.0898 1.4691 46.2179 8.1371 10.9752 315.8224 11.7337 46.4568 7.3413 207.7051 16.9444 0.8310 0.5593 73.6937 8.8191 0.0658 0.3538 0.6001 0.1411 20.7100 17.6790 2.2762 49.0843 5.0657 23.9604 30.1040 6.9243 6.7151 32.7068 12.2502 2.3977 12.7015 0.2567 28.7685 23.7086 154.5492 186.2720 7.2784 8.2659 59.2707 53.6181 30.5958 13.9520 51.5845 1.4004 14.9095 6.2335 11.8724 27.3170 5.1142 154.3551 54.4142 24.9369 1.8349 7.6907 8 8 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 0.00 0.00 0.21 0.00 0.00 0.04 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