Gaussian 09 GINC-KIMIK2062 CBGUSER 000138373 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:9,4,5,6,7,3,8,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14865.inp" -scrdir="/scratch/" chk=000138373.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 000138373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 3 4 6 10 3 5 7 11 12 13 5 14 15 16 17 8 18 19 8 20 21 9 22 23 1.5291 1.5381 1.5434 1.0948 1.5291 1.5381 1.5434 1.0948 1.0948 1.0967 1.5375 1.095 1.0967 1.0967 1.0949 1.5126 1.0973 1.0969 1.5126 1.0969 1.0973 1.341 1.0847 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 12 1 1 1 5 5 14 2 2 2 4 4 16 1 1 1 8 8 18 2 2 2 8 8 20 6 6 7 8 8 22 1 1 1 1 1 1 2 2 2 2 2 2 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 4 6 10 6 10 10 5 7 11 7 11 11 2 12 13 12 13 13 5 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 9 9 22 23 23 102.199 109.4461 111.8911 111.8715 111.5415 109.712 102.2049 109.4274 111.8928 111.8714 111.5485 109.7156 100.5774 113.1124 110.8192 113.1173 110.823 108.2865 105.3621 112.7264 110.0436 112.0882 109.2487 107.355 105.3691 110.0452 112.7329 109.2447 112.0891 107.3433 112.0859 109.0732 109.1209 108.5619 110.7799 107.0773 112.0834 109.1239 109.076 110.7756 108.5649 107.0751 116.0208 121.9421 121.948 121.2874 121.2889 117.4235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 5 5 5 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 5 5 5 11 11 11 1 1 1 14 14 14 15 15 15 1 1 18 18 19 19 2 2 20 20 21 21 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 12 13 2 12 13 2 12 13 5 14 15 5 14 15 5 14 15 8 18 19 8 18 19 8 18 19 1 12 13 1 12 13 1 12 13 4 16 17 4 16 17 4 16 17 8 20 21 8 20 21 8 20 21 2 16 17 2 16 17 2 16 17 7 9 7 9 7 9 6 9 6 9 6 9 22 23 22 23 46.8018 167.7294 -70.4495 -71.9174 49.0102 170.8313 166.2554 -72.817 49.004 -28.9074 -151.4458 88.7484 88.0811 -34.4573 -154.2631 -148.6063 88.8553 -30.9505 56.4728 -63.7782 179.5594 -56.059 -176.31 67.0276 179.6007 59.3497 -57.3127 -46.7783 -167.7024 70.4702 71.9356 -48.9884 -170.8159 -166.2444 72.8316 -48.9959 28.8477 -88.808 151.3958 -88.1223 154.222 34.4257 148.5554 30.8997 -88.8966 -56.5172 -179.599 63.738 56.0109 -67.0709 176.2661 -179.6373 57.2809 -59.3821 0.0367 118.2315 -122.9241 122.9842 -118.8209 0.0235 -118.1546 0.0402 118.8847 -37.7748 138.8552 82.7732 -100.5968 -159.9203 16.7098 37.8001 -138.8297 159.9448 -16.685 -82.7519 100.6183 -178.3069 1.8758 -1.8761 178.3065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3371 LenP2D= 12542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.32D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00369 0.01020 0.01195 0.01414 0.02160 0.02779 0.02869 0.02937 0.03380 0.03713 0.04275 0.04413 0.04652 0.04841 0.05024 0.05099 0.05521 0.05556 0.05737 0.06475 0.06635 0.06741 0.07092 0.07381 0.07436 0.08374 0.08795 0.09163 0.09187 0.09457 0.09727 0.10139 0.14132 0.16000 0.16032 0.16645 0.18549 0.24979 0.25934 0.26060 0.26360 0.27045 0.27136 0.27486 0.30420 0.30511 0.31735 0.33777 0.33987 0.34027 0.34038 0.34046 0.34054 0.34173 0.34245 0.34256 0.34266 0.34453 0.34984 0.35425 0.35458 0.58161 RFO step: Lambda=-1.91307539D-07. 1 2 0.00044934 0.00000016 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.93255 2.95109 2.94499 2.08982 2.93255 2.95111 2.94500 2.08982 2.09103 2.09272 2.97234 2.08812 2.08953 2.08952 2.08812 2.88482 2.10034 2.09083 2.88482 2.09083 2.10033 2.56761 2.07296 2.07296 1.78626 1.90101 1.96463 1.94571 1.95554 1.90809 1.78627 1.90100 1.96463 1.94568 1.95555 1.90810 1.76110 1.97505 1.93234 1.97504 1.93234 1.88674 1.83656 1.94416 1.92451 1.95207 1.93234 1.87508 1.83655 1.92454 1.94414 1.93235 1.95206 1.87509 1.94335 1.88697 1.93158 1.91312 1.91930 1.86764 1.94334 1.93158 1.88697 1.91931 1.91312 1.86764 2.01061 2.13609 2.13609 2.12349 2.12349 2.03617 0.81303 2.92844 -1.23347 -1.24851 0.86690 2.98818 2.91554 -1.25224 0.86904 -0.49993 -2.61853 1.58445 1.52961 -0.58899 -2.66920 -2.60872 1.55586 -0.52435 1.02260 -1.07995 -3.12016 -0.93558 -3.03812 1.20485 -3.10733 1.07331 -0.96690 -0.81300 -2.92841 1.23350 1.24852 -0.86689 -2.98816 -2.91553 1.25224 -0.86903 0.49984 -1.58455 2.61841 -1.52969 2.66910 0.58888 2.60865 0.52426 -1.55596 -1.02263 3.12013 1.07992 0.93555 -1.20487 3.03810 3.10731 0.96688 -1.07333 0.00005 2.07924 -2.11334 2.11349 -2.09051 0.00009 -2.07910 0.00008 2.09069 -0.74587 2.36594 1.34121 -1.83017 -2.89334 0.21846 0.74588 -2.36592 2.89334 -0.21846 -1.34120 1.83018 -3.13052 0.02084 -0.02084 3.13052 0.00000 -0.00011 0.00004 0.00000 0.00000 -0.00011 0.00004 0.00000 -0.00003 -0.00001 0.00006 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00004 -0.00003 0.00000 -0.00003 -0.00004 0.00007 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00006 -0.00011 0.00010 -0.00005 0.00006 -0.00011 0.00010 -0.00005 -0.00012 -0.00006 0.00034 -0.00010 -0.00010 -0.00009 -0.00010 0.00007 -0.00007 -0.00014 0.00007 -0.00014 -0.00007 0.00020 -0.00006 -0.00006 -0.00015 0.00003 0.00008 -0.00002 0.00001 0.00003 -0.00015 0.00003 0.00008 -0.00002 0.00001 0.00003 0.00014 -0.00005 0.00007 -0.00005 0.00007 -0.00016 0.00001 0.00014 -0.00031 0.00030 0.00012 -0.00027 0.00002 -0.00032 0.00015 0.00012 0.00030 -0.00027 -0.00003 -0.00005 -0.00025 0.00020 0.00012 0.00000 -0.00003 -0.00025 -0.00005 0.00012 0.00019 0.00000 -0.00012 0.00005 0.00005 0.00001 0.00001 -0.00003 0.00014 0.00014 -0.00005 0.00023 0.00023 0.00004 0.00011 0.00011 -0.00008 -0.00003 -0.00049 -0.00004 -0.00008 -0.00054 -0.00009 -0.00004 -0.00050 -0.00005 0.00006 -0.00014 0.00003 0.00023 0.00003 0.00019 0.00020 0.00000 0.00017 -0.00014 -0.00014 0.00004 -0.00022 -0.00022 -0.00004 -0.00011 -0.00011 0.00008 0.00003 0.00004 0.00049 0.00008 0.00009 0.00055 0.00004 0.00006 0.00051 -0.00007 -0.00003 0.00013 -0.00024 -0.00020 -0.00004 -0.00021 -0.00017 -0.00001 0.00000 -0.00031 -0.00037 0.00036 0.00005 -0.00001 0.00030 -0.00001 -0.00007 -0.00038 -0.00106 -0.00033 -0.00101 -0.00013 -0.00081 0.00039 0.00107 0.00014 0.00082 0.00033 0.00101 -0.00007 0.00080 -0.00080 0.00007 -0.00004 -0.00023 0.00015 0.00002 -0.00004 -0.00023 0.00015 0.00002 0.00004 0.00003 -0.00015 0.00001 0.00017 0.00017 0.00000 -0.00020 -0.00007 0.00004 -0.00020 0.00004 -0.00007 -0.00006 0.00000 0.00000 -0.00007 0.00004 0.00017 0.00009 0.00002 -0.00023 -0.00007 0.00004 0.00017 0.00010 0.00002 -0.00023 -0.00005 -0.00006 0.00013 -0.00006 0.00013 -0.00006 0.00002 0.00023 -0.00003 0.00007 -0.00021 -0.00008 0.00002 -0.00004 0.00024 -0.00021 0.00007 -0.00009 -0.00024 -0.00014 -0.00021 0.00031 0.00010 0.00020 -0.00024 -0.00021 -0.00014 0.00010 0.00031 0.00019 0.00009 -0.00004 -0.00003 -0.00011 -0.00011 0.00021 0.00013 -0.00001 -0.00004 0.00004 -0.00010 -0.00013 0.00020 0.00006 0.00003 -0.00008 -0.00031 -0.00033 -0.00003 -0.00027 -0.00029 -0.00025 -0.00048 -0.00050 0.00024 0.00009 0.00005 0.00025 0.00011 0.00007 0.00032 0.00018 0.00014 -0.00014 0.00000 0.00003 -0.00005 0.00009 0.00012 -0.00020 -0.00006 -0.00003 0.00010 0.00036 0.00034 0.00006 0.00031 0.00029 0.00026 0.00052 0.00050 -0.00024 -0.00006 -0.00009 -0.00025 -0.00007 -0.00011 -0.00032 -0.00014 -0.00018 -0.00001 -0.00016 -0.00036 0.00032 0.00018 -0.00002 0.00013 -0.00002 -0.00022 -0.00059 -0.00009 -0.00071 -0.00021 -0.00023 0.00027 0.00059 0.00009 0.00024 -0.00026 0.00072 0.00022 -0.00032 -0.00022 0.00022 0.00032 0.00002 -0.00034 0.00025 -0.00003 0.00002 -0.00034 0.00025 -0.00003 -0.00009 -0.00003 0.00018 -0.00010 0.00008 0.00008 -0.00010 -0.00013 -0.00014 -0.00010 -0.00013 -0.00010 -0.00014 0.00014 -0.00006 -0.00006 -0.00022 0.00007 0.00025 0.00007 0.00004 -0.00020 -0.00022 0.00007 0.00025 0.00008 0.00003 -0.00020 0.00009 -0.00012 0.00020 -0.00011 0.00020 -0.00022 0.00003 0.00038 -0.00035 0.00038 -0.00008 -0.00036 0.00004 -0.00036 0.00039 -0.00009 0.00038 -0.00036 -0.00026 -0.00018 -0.00046 0.00051 0.00022 0.00020 -0.00026 -0.00046 -0.00019 0.00022 0.00050 0.00020 -0.00002 0.00001 0.00001 -0.00009 -0.00009 0.00018 0.00027 0.00013 -0.00009 0.00027 0.00013 -0.00009 0.00031 0.00017 -0.00005 -0.00011 -0.00080 -0.00037 -0.00011 -0.00080 -0.00038 -0.00029 -0.00098 -0.00055 0.00030 -0.00005 0.00008 0.00049 0.00014 0.00026 0.00053 0.00018 0.00030 -0.00028 -0.00014 0.00008 -0.00027 -0.00013 0.00009 -0.00031 -0.00017 0.00005 0.00013 0.00040 0.00083 0.00014 0.00040 0.00084 0.00031 0.00057 0.00101 -0.00031 -0.00009 0.00004 -0.00049 -0.00027 -0.00015 -0.00053 -0.00032 -0.00019 -0.00001 -0.00046 -0.00072 0.00068 0.00023 -0.00003 0.00043 -0.00002 -0.00028 -0.00097 -0.00116 -0.00104 -0.00122 -0.00036 -0.00054 0.00098 0.00116 0.00038 0.00056 0.00105 0.00123 -0.00039 0.00058 -0.00058 0.00039 2.93257 2.95076 2.94524 2.08979 2.93257 2.95077 2.94525 2.08978 2.09094 2.09269 2.97252 2.08803 2.08961 2.08960 2.08803 2.88469 2.10020 2.09073 2.88469 2.09073 2.10020 2.56775 2.07290 2.07290 1.78604 1.90108 1.96487 1.94578 1.95558 1.90790 1.78605 1.90107 1.96488 1.94577 1.95559 1.90790 1.76119 1.97493 1.93254 1.97493 1.93254 1.88652 1.83659 1.94454 1.92417 1.95245 1.93226 1.87473 1.83659 1.92418 1.94453 1.93227 1.95244 1.87473 1.94308 1.88678 1.93112 1.91363 1.91953 1.86784 1.94308 1.93112 1.88678 1.91953 1.91363 1.86784 2.01059 2.13609 2.13609 2.12339 2.12339 2.03635 0.81331 2.92858 -1.23355 -1.24824 0.86703 2.98809 2.91585 -1.25207 0.86898 -0.50004 -2.61933 1.58408 1.52950 -0.58979 -2.66957 -2.60901 1.55489 -0.52490 1.02291 -1.07999 -3.12007 -0.93509 -3.03799 1.20511 -3.10680 1.07348 -0.96660 -0.81328 -2.92856 1.23358 1.24825 -0.86702 -2.98808 -2.91584 1.25208 -0.86898 0.49997 -1.58416 2.61924 -1.52955 2.66951 0.58972 2.60896 0.52483 -1.55495 -1.02294 3.12004 1.07995 0.93506 -1.20514 3.03795 3.10677 0.96657 -1.07352 0.00004 2.07878 -2.11406 2.11417 -2.09028 0.00006 -2.07868 0.00006 2.09040 -0.74684 2.36478 1.34018 -1.83139 -2.89370 0.21792 0.74686 -2.36476 2.89372 -0.21790 -1.34015 1.83141 -3.13090 0.02143 -0.02142 3.13090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000022 0.001636 0.000449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.235491e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 3 4 6 10 3 5 7 11 12 13 5 14 15 16 17 8 18 19 8 20 21 9 22 23 1.5518 1.5617 1.5584 1.1059 1.5518 1.5617 1.5584 1.1059 1.1065 1.1074 1.5729 1.105 1.1057 1.1057 1.105 1.5266 1.1115 1.1064 1.5266 1.1064 1.1114 1.3587 1.097 1.097 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 12 1 1 1 5 5 14 2 2 2 4 4 16 1 1 1 8 8 18 2 2 2 8 8 20 6 6 7 8 8 22 1 1 1 1 1 1 2 2 2 2 2 2 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 4 6 10 6 10 10 5 7 11 7 11 11 2 12 13 12 13 13 5 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 9 9 22 23 23 102.3451 108.92 112.5649 111.4807 112.0444 109.3257 102.3459 108.9195 112.5651 111.4795 112.045 109.3258 100.9036 113.1619 110.715 113.1617 110.7149 108.1021 105.2273 111.3924 110.2665 111.8455 110.7152 107.4342 105.2268 110.268 111.3911 110.7157 111.8449 107.4346 111.3455 108.1152 110.6714 109.6138 109.9679 107.0078 111.3451 110.6711 108.1153 109.9681 109.6138 107.0081 115.1996 122.3887 122.3887 121.6668 121.6669 116.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 5 5 5 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 5 5 5 11 11 11 1 1 1 14 14 14 15 15 15 1 1 18 18 19 19 2 2 20 20 21 21 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 2 12 13 2 12 13 2 12 13 5 14 15 5 14 15 5 14 15 8 18 19 8 18 19 8 18 19 1 12 13 1 12 13 1 12 13 4 16 17 4 16 17 4 16 17 8 20 21 8 20 21 8 20 21 2 16 17 2 16 17 2 16 17 7 9 7 9 7 9 6 9 6 9 6 9 22 23 22 46.5834 167.7874 -70.6725 -71.5342 49.6698 171.2098 167.048 -71.748 49.792 -28.6438 -150.0306 90.7821 87.6405 -33.7464 -152.9336 -149.4688 89.1444 -30.0429 58.5908 -61.8763 -178.7717 -53.6046 -174.0717 69.0329 -178.0369 61.4959 -55.3995 -46.5816 -167.7858 70.6744 71.5347 -49.6694 -171.2092 -167.0475 71.7483 -49.7915 28.6388 -90.7882 150.0239 -87.6448 152.9283 33.7404 149.4648 30.0379 -89.15 -58.5922 178.7705 61.8748 53.6033 -69.034 174.0703 178.0356 55.3983 -61.4974 0.0031 119.1316 -121.0856 121.0939 -119.7776 0.0052 -119.1237 0.0048 119.7876 -42.7351 135.5581 76.8459 -104.8608 -165.7762 12.5171 42.7358 -135.5575 165.7764 -12.5168 -76.8452 104.8616 -179.3653 1.1943 -1.1941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,4,5,6,7,3,8,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352600 0.000000 1.529096 1.529115 0.000000 1.538050 2.446031 2.386974 0.000000 2.445902 1.538069 2.387104 1.537500 0.000000 1.543438 2.901511 2.508337 2.552738 3.234111 0.000000 2.901388 1.543379 2.508016 3.234674 2.552702 2.565800 0.000000 2.534884 2.534841 2.946492 2.996275 2.995743 1.512571 1.512622 0.000000 3.693915 3.693788 4.271684 3.886532 3.885857 2.496509 2.496626 1.341036 0.000000 1.094764 3.343209 2.187447 2.191028 3.364858 2.172684 3.949990 3.474607 4.558224 0.000000 3.343223 1.094793 2.187507 3.364835 2.191155 3.950245 2.172699 3.474645 4.558125 4.241500 0.000000 2.202484 2.202561 1.094789 3.383498 3.383595 2.706239 2.705763 3.158538 4.486240 2.654090 2.654309 0.000000 2.175525 2.175590 1.096692 2.704517 2.704905 3.468831 3.468589 3.998763 5.301777 2.476226 2.476300 1.776161 0.000000 2.205873 3.228359 3.335121 1.094989 2.197510 2.667878 3.630437 3.017928 3.554412 2.756788 4.197275 4.234817 3.776647 0.000000 2.173579 3.168792 2.869167 1.096656 2.162933 3.459200 4.214984 4.074512 4.972246 2.379540 3.904752 3.899361 2.765582 1.765800 0.000000 3.169223 2.173628 2.869884 2.162894 1.096673 4.214855 3.459053 4.074065 4.971447 3.905519 2.379522 3.900073 2.766774 2.907540 2.260501 0.000000 3.227796 2.205927 3.335038 2.197478 1.094933 3.629090 2.667785 3.016728 3.552925 4.196834 2.757225 4.234656 3.776950 2.361001 2.907889 1.765636 0.000000 2.166330 3.434894 2.765187 3.491756 4.102924 1.097255 2.991952 2.132718 3.069880 2.491272 4.360948 2.519370 3.719230 3.726013 4.292561 5.025297 4.583437 0.000000 2.166688 3.832009 3.458107 2.843563 3.822535 1.096907 3.478342 2.160633 2.632427 2.478823 4.914833 3.735444 4.306349 2.566272 3.660423 4.795228 4.074924 1.764672 0.000000 3.832141 2.166663 3.457886 3.823604 2.843921 3.478340 1.096891 2.160613 2.632454 4.914863 2.478676 3.734916 4.306251 4.076956 4.795944 3.660350 2.566875 3.992023 4.246500 0.000000 3.434356 2.166324 2.764504 4.103123 3.491744 2.991831 1.097268 2.132811 3.070179 4.360136 2.491545 2.518395 3.718611 4.584436 5.024920 4.292574 3.726083 3.019500 3.992043 1.764645 0.000000 4.559991 4.053472 4.919239 4.587411 4.264711 3.492898 2.728404 2.118003 1.084734 5.504600 4.736627 5.130302 5.927454 4.271465 5.672031 5.288789 3.722395 4.025017 3.707988 2.424157 3.256555 0.000000 4.053670 4.559912 4.919358 4.265292 4.586631 2.728300 3.493059 2.118065 1.084789 4.736838 5.504555 5.130484 5.927547 3.723578 5.289706 5.671181 4.269711 3.256161 2.424154 3.708087 4.025329 1.854000 0.000000 2.5462546 1.6132849 1.4510262 -9.87708 -9.87504 -9.87495 -9.86968 -0.78489 -0.71028 -0.67671 -0.64058 -0.59865 -0.57451 -0.49982 -0.48790 -0.46430 -0.43130 -0.40857 -0.39334 -0.38575 -0.36496 -0.34963 -0.34012 -0.33510 -0.30792 -0.29006 -0.28579 -0.27076 -0.25967 -0.25954 -0.25434 -0.20615 -0.00764 0.09412 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112 113 114 115 116 117 118 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 -9.89766 -9.88859 -9.88859 -9.88363 -9.88362 -9.87708 -9.87504 -9.87495 -9.86968 -0.78489 -0.71028 -0.67671 -0.64058 -0.59865 -0.57451 -0.49982 -0.48790 -0.46430 -0.43130 -0.40857 -0.39334 -0.38575 -0.36496 -0.34963 -0.34012 -0.33510 -0.30792 -0.29006 -0.28579 -0.27076 -0.25967 -0.25954 -0.25434 -0.20615 -0.00764 0.09412 0.11222 0.11283 0.11580 0.12566 0.12939 0.13044 0.14429 0.14766 0.16497 0.16872 0.17650 0.17952 0.18350 0.20247 0.21008 0.21632 0.21872 0.22980 0.25247 0.26989 0.27638 0.28768 0.29325 0.30087 0.30606 0.31154 0.32459 0.33854 0.34118 0.35871 0.37318 0.40229 0.41598 0.41854 0.45293 0.46906 0.48005 0.48150 0.48940 0.50329 0.50558 0.52805 0.55411 0.57485 0.58193 0.62189 0.64469 0.65879 0.66278 0.71918 0.75419 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.17432 0.81413 0.72586 0.55504 0.86195 0.90447 0.85816 0.04001 0.14715 0.02765 1.17432 0.81413 0.72586 0.55504 0.86197 0.90449 0.85812 0.03998 0.14724 0.02756 1.17427 0.81416 0.72420 0.63429 0.91477 0.86148 0.90163 0.22463 0.06008 0.19517 1.17427 0.81421 0.72548 0.60969 0.92439 0.86578 0.88455 0.24024 0.10114 0.12386 1.17427 0.81421 0.72547 0.60970 0.92441 0.86575 0.88458 0.24017 0.10111 0.12392 1.17425 0.81412 0.72503 0.66627 0.87489 0.88929 0.92566 0.13396 0.16293 0.26163 1.17425 0.81412 0.72503 0.66627 0.87491 0.88927 0.92565 0.13398 0.16292 0.26167 1.17446 0.81399 0.76288 0.32125 0.88875 0.88407 0.78497 -0.06030 -0.26362 0.08476 1.17437 0.81419 0.74601 0.62607 0.89473 0.93588 0.81886 0.18374 0.34949 0.26410 0.52436 0.25018 0.52434 0.25019 0.52010 0.25897 0.51950 0.25979 0.51916 0.26358 0.52107 0.25580 0.52106 0.25584 0.51918 0.26347 0.51647 0.27008 0.51816 0.25711 0.51817 0.25705 0.51647 0.27010 0.51931 0.25354 0.51929 0.25358 0.7421 0.0000 -0.2934 0.7980 -56.9512 -54.4695 -56.5609 -0.0005 -0.6129 -0.0001 -0.9574 1.5244 -0.5670 -0.0005 -0.6129 -0.0001 7.9640 -0.0014 -6.3932 -3.2905 -0.0019 4.0896 -0.8533 -0.0001 -0.0260 -0.0015 -739.1454 -403.9970 -312.1684 0.0036 -10.0806 -0.0076 -0.0004 7.3973 -0.0030 -181.3181 -179.5360 -119.2907 -0.0062 -4.3128 -0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,4,5,6,7,3,8,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393215 0.000000 1.551840 1.551840 0.000000 1.561651 2.490590 2.425534 0.000000 2.490592 1.561661 2.425557 1.572894 0.000000 1.558421 2.932246 2.530853 2.578725 3.271759 0.000000 2.932247 1.558426 2.530848 3.271791 2.578717 2.577866 0.000000 2.547752 2.547750 2.975098 2.982566 2.982529 1.526582 1.526582 0.000000 3.709858 3.709853 4.311574 3.848257 3.848207 2.529566 2.529565 1.358720 0.000000 1.105884 3.398503 2.224470 2.226682 3.427143 2.189145 3.989483 3.496759 4.581084 0.000000 3.398503 1.105884 2.224473 3.427130 2.226697 3.989486 2.189150 3.496758 4.581077 4.315050 0.000000 2.232356 2.232353 1.106523 3.432605 3.432621 2.734774 2.734759 3.216420 4.566778 2.691112 2.691114 0.000000 2.202351 2.202350 1.107420 2.746078 2.746117 3.501635 3.501632 4.031336 5.339924 2.521329 2.521328 1.792277 0.000000 2.217788 3.263597 3.366425 1.104986 2.233483 2.666163 3.644626 2.963187 3.459022 2.782270 4.251689 4.271779 3.821727 0.000000 2.204009 3.239426 2.932439 1.105730 2.219690 3.490680 4.272708 4.073269 4.936302 2.419537 4.002054 3.970709 2.837229 1.782070 0.000000 3.239488 2.204034 2.932534 2.219694 1.105728 4.272714 3.490669 4.073236 4.936231 4.002143 2.419561 3.970798 2.837366 2.969302 2.355147 0.000000 3.263534 2.217782 3.366408 2.233477 1.104987 3.644492 2.666093 2.963040 3.458851 4.251640 2.782307 4.271745 3.821754 2.395226 2.969347 1.782073 0.000000 2.177411 3.436170 2.757441 3.522961 4.129799 1.111450 2.974326 2.169074 3.151567 2.511092 4.364188 2.505321 3.726040 3.740698 4.333411 5.072710 4.589565 0.000000 2.206855 3.892536 3.504059 2.908862 3.901113 1.106422 3.507007 2.169843 2.645166 2.508561 4.983073 3.773009 4.366148 2.607411 3.721764 4.895853 4.133775 1.782944 0.000000 3.892542 2.206856 3.504054 3.901161 2.908855 3.507010 1.106422 2.169846 2.645168 4.983077 2.508556 3.772990 4.366144 4.133936 4.895871 3.721719 2.607364 3.982908 4.296166 0.000000 3.436154 2.177416 2.757423 4.129811 3.522959 2.974319 1.111449 2.169073 3.151570 4.364162 2.511110 2.505289 3.726024 4.589679 5.072670 4.333423 3.740642 2.952548 3.982902 1.782947 0.000000 4.590736 4.075050 4.970805 4.559841 4.225480 3.537762 2.775283 2.148110 1.096965 5.542815 4.760815 5.224173 5.975748 4.190580 5.645951 5.241964 3.617613 4.108697 3.737131 2.438047 3.371680 0.000000 4.075060 4.590732 4.970810 4.225531 4.559788 2.775287 3.537763 2.148112 1.096965 4.760829 5.542810 5.224182 5.975754 3.617768 5.242057 5.645880 4.190399 3.371677 2.438049 3.737134 4.108700 1.867265 0.000000 2.4553714 1.5959882 1.4438121 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3369 LenP2D= 12511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.51D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -350.599149955980 -350.660836127832 -0.061686171852 -350.831596849333 -0.170760721501 -350.830368511340 0.001228337992 -350.836392785555 -0.006024274215 -350.836700280837 -0.000307495282 -350.836712523717 -0.000012242880 -350.836862500807 -0.000149977090 -350.836862626489 -0.000000125682 -350.836862622030 0.000000004459 -350.836862645645 -0.000000023615 -350.836862648767 -0.000000003122 -350.836862648780 -0.000000000013 -350.836862648784 -0.000000000003 -350.836862649 14 3.493858838608e+02 -1.764127033842e+03 5.886681307167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25718516. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91973306e-01 -1.62178821e-06 -1.15423563e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000793781 0.007643532 -0.002993318 -0.000793479 -0.007617467 -0.003021391 0.001642679 0.000004639 -0.005466383 0.002752589 0.008543757 0.006285112 0.002831106 -0.008552361 0.006298877 0.001655542 0.001638521 -0.000058490 0.001588633 -0.001641982 -0.000035987 0.010667438 -0.000010250 0.002569933 -0.009423954 0.000019599 0.005427824 0.001371486 0.007193949 -0.001985665 0.001362230 -0.007174751 -0.001969110 -0.001682137 -0.000010605 -0.007210571 0.006813444 0.000001191 -0.000713507 -0.004270814 0.003665750 0.003223861 0.004618931 0.004676867 0.001605815 0.004609944 -0.004677788 0.001604781 -0.004315522 -0.003669582 0.003235293 0.000136090 0.003284977 -0.008781066 -0.004613769 0.003749467 0.002830490 -0.004621436 -0.003757533 0.002838803 0.000139607 -0.003279262 -0.008771841 -0.004848831 -0.006241019 0.002548759 -0.004825993 0.006210350 0.002537782 0.010667438 0.004585825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -350.841325257171 -350.841354627358 -0.000029370188 -350.841354608887 0.000000018471 -350.841354758439 -0.000000149551 -350.841354763046 -0.000000004608 -350.841354763520 -0.000000000474 -350.841354763625 -0.000000000105 -350.841354763635 -0.000000000009 -350.841354764 8 3.488498405633e+02 -1.753925429303e+03 5.839056370806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25717794. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 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 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 -9.902785 -9.894736 -9.894731 -9.888498 -9.888482 -9.883026 -9.881287 -9.881227 -9.875948 -0.774541 -0.702427 -0.671734 -0.634082 -0.595269 -0.570642 -0.497487 -0.487233 -0.459899 -0.427473 -0.403610 -0.389605 -0.383559 -0.359778 -0.347592 -0.335289 -0.334352 -0.307435 -0.287901 -0.283974 -0.270007 -0.261028 -0.259853 -0.255215 -0.205968 -0.011793 0.093877 0.106175 0.110993 0.111564 0.120256 0.124155 0.125549 0.139476 0.143653 0.159369 0.163904 0.171199 0.172241 0.179402 0.196805 0.205442 0.211775 0.211838 0.228961 0.245310 0.263925 0.265198 0.278928 0.293576 0.294318 0.305486 0.310111 0.322538 0.334576 0.337198 0.358841 0.366743 0.405031 0.409852 0.413310 0.439619 0.446509 0.468707 0.469202 0.478419 0.487388 0.496391 0.521090 0.546679 0.564252 0.566925 0.618567 0.646352 0.657535 0.666047 0.723328 0.748139 0.865401 0.911693 0.937611 0.976517 1.008931 1.018310 1.037930 1.056041 1.057210 1.102428 1.154084 1.165650 1.171903 1.198521 1.201032 1.218966 1.249595 1.256445 1.348991 1.369485 1.408623 1.531333 22.404335 22.533251 22.603359 22.617968 22.652632 22.686666 22.687465 22.701657 22.723821 15.956975 15.958938 15.959617 15.955935 15.957645 15.957266 15.959155 15.957442 15.955727 1.281592 1.482258 1.408952 1.390501 1.465966 1.405835 1.347727 1.308805 1.089150 1.059863 0.952811 1.027572 1.049430 1.054676 1.242769 1.048904 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-0.81875 0.27566 0.08177 0.13597 -0.24655 -0.20555 -0.66923 -3.20463 0.98311 1.07732 -0.45628 -0.25639 -1.07131 0.88515 -0.05060 -0.02223 0.05739 -0.01241 -0.01372 -0.02274 -0.01229 -0.09806 0.05623 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.17438 0.81414 0.72513 0.57099 0.85267 0.89533 0.84874 0.04945 0.14667 0.03252 1.17438 0.81414 0.72513 0.57099 0.85266 0.89535 0.84873 0.04941 0.14674 0.03249 1.17433 0.81418 0.72323 0.64646 0.90747 0.85014 0.89265 0.21683 0.06561 0.19091 1.17433 0.81423 0.72421 0.63112 0.91934 0.85180 0.87339 0.22185 0.11024 0.12385 1.17433 0.81423 0.72421 0.63113 0.91934 0.85178 0.87341 0.22184 0.11022 0.12389 1.17429 0.81414 0.72341 0.68109 0.86858 0.88276 0.91646 0.13426 0.16332 0.25775 1.17429 0.81414 0.72341 0.68109 0.86859 0.88275 0.91647 0.13428 0.16328 0.25779 1.17451 0.81401 0.76230 0.34391 0.87137 0.87769 0.78710 -0.04197 -0.26261 0.07190 1.17441 0.81422 0.74563 0.63557 0.87880 0.92776 0.82015 0.19148 0.33744 0.26218 0.51929 0.26359 0.51929 0.26359 0.51517 0.27251 0.51493 0.27052 0.51480 0.27578 0.51678 0.26646 0.51678 0.26645 0.51480 0.27577 0.51079 0.28373 0.51444 0.26456 0.51444 0.26456 0.51079 0.28373 0.51388 0.26504 0.51388 0.26504 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 C C C C C C C C C H H H H H H H H H H H H H H -0.110019 -0.110023 -0.481804 -0.444379 -0.444382 -0.616069 -0.616076 0.601795 -0.787650 0.217119 0.217118 0.212329 0.214555 0.209426 0.216759 0.216764 0.209430 0.205479 0.221000 0.221002 0.205481 0.221072 0.221073 0.00000 2.72209711e-01 -5.87808593e-05 -1.24006136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6919 -0.0001 -0.3152 0.7603 -57.1249 -54.4532 -56.7055 0.0002 -0.7771 -0.0004 -1.0304 1.6413 -0.6109 0.0002 -0.7771 -0.0004 6.9128 -0.0021 -7.4539 -3.3401 -0.0021 4.6498 -1.3964 -0.0025 -0.0517 -0.0003 -738.9708 -412.6161 -328.4421 0.0236 -6.1688 0.0144 0.0101 12.1693 0.0073 -181.8009 -180.3925 -123.4592 0.0001 -2.7091 0.0106 0 -350.8413548 8.985E-9 5.711E-5 -0.7660642,1.220282,-0.4542178,0.0001388,-0.5777366,-0.0002842 C01 [X(C9H14)] 0.2722097 -0.0000588 -0.1240061 @ 0.000093845 0.000019105 0.000063194 0.000093659 -0.000019017 0.000064589 0.000026834 0.000000142 0.000080697 -0.000110836 0.000015926 -0.000106504 -0.000113383 -0.000015350 -0.000108623 -0.000181807 -0.000000617 -0.000064693 -0.000180440 0.000000500 -0.000064537 0.000138851 -0.000000248 -0.000011008 -0.000072874 -0.000000129 0.000121185 -0.000029777 0.000013593 0.000005453 -0.000029587 -0.000013605 0.000005817 0.000004243 0.000000160 0.000024603 -0.000014049 0.000000316 -0.000040754 0.000063857 0.000023012 -0.000002015 0.000019873 0.000030396 -0.000009263 0.000020866 -0.000030864 -0.000009528 0.000064890 -0.000023130 -0.000001561 0.000037426 0.000011516 0.000037872 0.000050398 -0.000011049 0.000005188 0.000049943 0.000010981 0.000004782 0.000037611 -0.000011457 0.000037635 0.000015267 0.000004881 -0.000016281 0.000015190 -0.000005063 -0.000016252 108.0963 AuxInfo=1/0/N:9,4,5,6,7,3,8,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000138373 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,4,5,6,7,3,8,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11342.inp" -scrdir="/scratch/" chk=000138373-Freq.chk nprocshared=8 mem=21GB #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 000138373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000209 0.000064 0.004638 0.001390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.233293e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 470.3285626243 118 272 118 34 34 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 23 23 23 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 0 108.0963 AuxInfo=1/0/N:9,4,5,6,7,3,8,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393215 0.000000 1.551840 1.551840 0.000000 1.561650 2.490591 2.425534 0.000000 2.490592 1.561661 2.425557 1.572895 0.000000 1.558421 2.932246 2.530853 2.578725 3.271760 0.000000 2.932247 1.558425 2.530848 3.271791 2.578717 2.577866 0.000000 2.547752 2.547750 2.975099 2.982566 2.982529 1.526583 1.526582 0.000000 3.709858 3.709853 4.311575 3.848257 3.848208 2.529567 2.529565 1.358719 0.000000 1.105884 3.398503 2.224470 2.226681 3.427143 2.189145 3.989483 3.496760 4.581084 0.000000 3.398504 1.105884 2.224473 3.427130 2.226697 3.989487 2.189150 3.496759 4.581078 4.315051 0.000000 2.232357 2.232353 1.106524 3.432605 3.432622 2.734775 2.734760 3.216421 4.566779 2.691113 2.691115 0.000000 2.202351 2.202350 1.107420 2.746078 2.746118 3.501635 3.501632 4.031337 5.339924 2.521329 2.521328 1.792277 0.000000 2.217788 3.263598 3.366425 1.104987 2.233484 2.666162 3.644626 2.963186 3.459022 2.782270 4.251690 4.271779 3.821727 0.000000 2.204008 3.239427 2.932439 1.105730 2.219690 3.490680 4.272708 4.073269 4.936302 2.419537 4.002055 3.970709 2.837229 1.782070 0.000000 3.239488 2.204035 2.932534 2.219695 1.105727 4.272714 3.490668 4.073236 4.936231 4.002144 2.419561 3.970798 2.837367 2.969302 2.355147 0.000000 3.263535 2.217783 3.366409 2.233478 1.104987 3.644492 2.666093 2.963040 3.458851 4.251641 2.782308 4.271746 3.821755 2.395227 2.969348 1.782073 0.000000 2.177411 3.436171 2.757442 3.522961 4.129800 1.111450 2.974326 2.169075 3.151567 2.511093 4.364189 2.505322 3.726041 3.740698 4.333411 5.072711 4.589566 0.000000 2.206854 3.892536 3.504059 2.908861 3.901114 1.106422 3.507008 2.169844 2.645167 2.508561 4.983074 3.773010 4.366148 2.607411 3.721764 4.895853 4.133775 1.782943 0.000000 3.892543 2.206856 3.504054 3.901162 2.908856 3.507011 1.106422 2.169846 2.645168 4.983078 2.508556 3.772991 4.366145 4.133937 4.895872 3.721720 2.607365 3.982909 4.296167 0.000000 3.436154 2.177416 2.757423 4.129811 3.522959 2.974319 1.111450 2.169073 3.151571 4.364162 2.511110 2.505288 3.726024 4.589680 5.072670 4.333423 3.740642 2.952548 3.982902 1.782947 0.000000 4.590735 4.075050 4.970806 4.559841 4.225481 3.537763 2.775283 2.148109 1.096965 5.542815 4.760816 5.224173 5.975749 4.190580 5.645951 5.241964 3.617613 4.108697 3.737131 2.438046 3.371681 0.000000 4.075059 4.590732 4.970810 4.225531 4.559788 2.775287 3.537763 2.148111 1.096965 4.760828 5.542810 5.224182 5.975754 3.617767 5.242057 5.645880 4.190399 3.371676 2.438049 3.737134 4.108700 1.867265 0.000000 C9H14 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 0 108.0963 AuxInfo=1/0/N:9,4,5,6,7,3,8,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2;s6s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4553709 1.5959882 1.4438119 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= 3403 NPrTT= 16884 LenC2= 3369 LenP2D= 12511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.51D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -350.622449838099 -350.678811716030 -0.056361877931 -350.836539921631 -0.157728205600 -350.834554935223 0.001984986408 -350.840869876676 -0.006314941454 -350.841117601824 -0.000247725148 -350.841129546370 -0.000011944545 -350.841307039525 -0.000177493155 -350.841307200429 -0.000000160903 -350.841307204808 -0.000000004380 -350.841307229975 -0.000000025167 -350.841307231430 -0.000000001456 -350.841307231477 -0.000000000047 -350.841307231476 0.000000000001 -350.841307231 14 3.488500658943e+02 -1.753925577493e+03 5.839056417429e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25718230. IVT= 62220 IEndB= 62220 NGot= 2818572288 MDV= 2793859338 LenX= 2793859338 LenY= 2793844973 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25722873. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.97D-15 1.39D-09 XBig12= 1.17D+02 7.15D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.97D-15 1.39D-09 XBig12= 1.61D+01 1.45D+00. 69 vectors produced by pass 2 Test12= 3.97D-15 1.39D-09 XBig12= 6.19D-02 4.09D-02. 69 vectors produced by pass 3 Test12= 3.97D-15 1.39D-09 XBig12= 1.02D-05 5.95D-04. 31 vectors produced by pass 4 Test12= 3.97D-15 1.39D-09 XBig12= 1.30D-09 5.24D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.39D-09 XBig12= 6.88D-14 3.85D-08. 1 vectors produced by pass 6 Test12= 3.97D-15 1.39D-09 XBig12= 9.18D-17 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 311 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.893 0.000 85.147 8.624 0.000 81.594 165.058 0.000 135.910 25.646 0.000 139.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT514.100S 2017-07-12T15:39:03.000+02:00 -9.90278 -9.89473 -9.89473 -9.88849 -9.88848 -9.88303 -9.88129 -9.88123 -9.87594 -0.77454 -0.70243 -0.67173 -0.63408 -0.59527 -0.57064 -0.49749 -0.48723 -0.45989 -0.42747 -0.40361 -0.38960 -0.38356 -0.35978 -0.34759 -0.33529 -0.33435 -0.30743 -0.28790 -0.28398 -0.27001 -0.26103 -0.25986 -0.25522 -0.20596 -0.01178 0.09388 0.10617 0.11099 0.11157 0.12026 0.12415 0.12555 0.13948 0.14365 0.15937 0.16390 0.17120 0.17224 0.17940 0.19681 0.20544 0.21178 0.21184 0.22896 0.24531 0.26393 0.26520 0.27893 0.29358 0.29432 0.30548 0.31012 0.32254 0.33458 0.33720 0.35884 0.36675 0.40503 0.40985 0.41332 0.43962 0.44651 0.46871 0.46922 0.47842 0.48739 0.49644 0.52111 0.54668 0.56426 0.56693 0.61857 0.64635 0.65753 0.66604 0.72332 0.74822 0.86542 0.91169 0.93761 0.97652 1.00893 1.01831 1.03794 1.05605 1.05721 1.10242 1.15408 1.16564 1.17191 1.19853 1.20103 1.21898 1.24959 1.25644 1.34900 1.36950 1.40861 1.53133 22.40434 22.53325 22.60336 22.61797 22.65263 22.68667 22.68746 22.70166 22.72383 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 C C C C C C C C C H H H H H H H H H H H H H H -0.109850 -0.109852 -0.481853 -0.444491 -0.444493 -0.616142 -0.616150 0.601899 -0.787599 0.217096 0.217095 0.212306 0.214561 0.209446 0.216782 0.216787 0.209449 0.205461 0.220992 0.220995 0.205462 0.221050 0.221050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.107246 0.107243 -0.054986 -0.018263 -0.018257 -0.189689 -0.189694 0.601899 -0.345499 0.00000 -2.77024263e-01 -2.33718378e-06 -1.12910495e-01 1.00892982e+02 -3.49570003e-05 8.51468365e+01 8.62413112e+00 -9.48240272e-05 8.15941336e+01 -15.4111 -4.9202 0.0002 0.0004 0.0004 27.6500 102.5316 138.0388 305.9470 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 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 102.5061 137.9023 305.9390 341.7403 363.2353 389.1989 434.9931 449.3103 562.8794 694.1448 718.1615 731.4611 776.2082 806.4548 810.5858 872.1219 878.5591 888.4786 924.2520 945.2550 945.8583 979.5409 1000.4398 1005.2413 1019.2102 1053.7240 1093.0544 1096.5330 1143.5014 1152.1225 1177.8043 1194.2970 1227.9230 1250.2337 1278.2974 1282.4218 1283.1628 1286.7700 1312.6178 1317.1750 1337.5555 1347.4946 1433.3443 1451.3250 1458.4141 1464.5937 1468.7940 1484.6200 1666.1339 2948.7784 2952.5249 2983.0861 2989.0974 3002.2802 3016.4935 3025.6228 3028.5451 3035.1128 3045.4421 3048.9789 3071.1969 3080.8713 3182.2004 3.0336 1.9433 1.9259 2.1198 3.1810 2.1939 2.9754 1.6015 3.4727 1.2251 2.9131 3.2644 1.4136 2.4036 3.6739 2.3897 2.7192 1.6069 1.4917 1.6237 1.6828 1.8667 1.6867 2.1543 2.3034 1.3478 1.7268 1.1195 1.1594 1.1225 1.1931 1.3584 1.4159 1.5541 1.7543 1.7467 1.7308 1.4416 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