Gaussian 09 GINC-KIMIK2072 CBGUSER 000136073 EM64L-G09RevD.01 10-Jul-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 184.14919999999995 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26163.inp" -scrdir="/scratch/" chk=000136073.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 000136073 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 5 4 6 8 5 7 9 10 11 7 16 17 12 18 13 19 14 20 15 21 14 22 15 23 24 25 1.3766 1.3766 1.4018 1.4674 1.403 1.4018 1.4674 1.403 1.3992 1.3994 1.3404 1.0875 1.0876 1.3969 1.0882 1.3969 1.0881 1.3926 1.0869 1.3926 1.0868 1.3924 1.0863 1.3924 1.0861 1.0859 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 5 5 7 1 1 2 1 1 3 2 2 7 3 3 6 2 2 12 3 3 13 4 4 14 5 5 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 8 8 7 9 9 2 10 10 3 11 11 7 16 16 6 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 115.6152 123.0234 118.4372 118.4898 123.0136 118.4361 118.5004 122.839 116.2266 120.7872 122.8474 116.221 120.7834 125.431 116.2086 118.3203 125.44 116.1983 118.3219 120.7836 120.6212 118.5951 120.791 120.621 118.5879 120.0218 120.4195 119.5587 120.0196 120.4116 119.5687 120.1091 119.9044 119.9848 120.107 119.9068 119.9844 119.8483 120.0732 120.076 119.8501 120.0731 120.0745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 6 6 8 8 4 4 8 8 4 4 6 6 7 7 9 9 5 5 9 9 5 5 7 7 1 1 2 2 1 1 3 3 2 2 16 16 2 2 18 18 3 3 19 19 4 4 20 20 5 5 21 21 8 8 22 22 9 9 23 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 2 10 3 11 1 10 1 10 7 16 7 16 12 18 12 18 1 11 1 11 6 17 6 17 13 19 13 19 14 20 14 20 15 21 15 21 3 17 3 17 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 25 62.7441 -121.6401 -62.7402 121.6586 -1.6378 -177.0594 175.7603 0.3387 -33.4733 148.8784 149.1298 -28.5185 0.6438 -179.493 178.1618 -1.975 1.6332 177.0394 -175.7552 -0.349 33.4659 -148.8766 -149.1473 28.5102 -0.6343 179.4907 -178.1425 1.9826 -176.8643 3.0474 -1.152 178.7597 176.8491 -3.0571 1.1506 -178.7556 0.0059 -177.6063 177.6091 -0.0032 -0.8184 179.6485 179.3156 -0.2174 0.8214 -179.6523 -179.3011 0.2251 0.9766 -179.5958 -178.9359 0.4916 -0.9625 179.5921 178.9445 -0.5009 -0.0019 -179.4294 179.5308 0.1033 -0.013 179.4325 -179.5389 -0.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5721 LenP2D= 19949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.69D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00501 0.01029 0.01711 0.01867 0.01885 0.02077 0.02091 0.02093 0.02099 0.02107 0.02119 0.02135 0.02142 0.02145 0.02159 0.02163 0.02170 0.02178 0.02188 0.02319 0.02418 0.02455 0.15607 0.15896 0.15957 0.15995 0.15999 0.15999 0.16000 0.16000 0.16010 0.16145 0.20248 0.21470 0.21972 0.22000 0.22595 0.22825 0.23736 0.23837 0.24184 0.24517 0.32829 0.34810 0.35025 0.35042 0.35097 0.35112 0.35181 0.35249 0.35261 0.35275 0.35292 0.35672 0.40051 0.41084 0.41598 0.41756 0.43429 0.44806 0.45565 0.45947 0.46048 0.46456 0.46742 0.47218 0.48685 0.49610 0.57448 RFO step: Lambda=-2.11416325D-08. 1 2 0.00041549 0.00000009 0.00000238 0.00000238 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 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 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 2.69305 2.69305 2.69426 2.77760 2.69239 2.69426 2.77760 2.69239 2.66062 2.66062 2.58953 2.07574 2.07574 2.66413 2.07271 2.66413 2.07271 2.67100 2.06758 2.67100 2.06758 2.67151 2.06908 2.67151 2.06908 2.06959 2.06959 2.12137 2.16971 2.04173 2.07172 2.16971 2.04173 2.07172 2.14738 2.00785 2.12115 2.14738 2.00785 2.12115 2.24306 2.00004 2.03773 2.24306 2.00004 2.03773 2.13006 2.06333 2.08979 2.13006 2.06333 2.08979 2.09758 2.06532 2.12003 2.09758 2.06532 2.12003 2.08751 2.09533 2.10032 2.08751 2.09533 2.10032 2.08829 2.09153 2.10331 2.08829 2.09153 2.10331 0.98747 -2.27763 -0.98747 2.27763 -0.13411 3.13881 3.00014 -0.01013 -0.37483 2.84364 2.77423 -0.29049 0.01032 -3.13387 -3.13819 0.00080 0.13411 -3.13881 -3.00014 0.01013 0.37483 -2.84364 -2.77423 0.29049 -0.01032 3.13387 3.13819 -0.00081 -3.01542 0.10242 0.00471 3.12255 3.01543 -0.10242 -0.00471 -3.12255 0.00000 -3.06331 3.06331 0.00000 -0.00501 -3.13946 3.13922 0.00477 0.00501 3.13946 -3.13922 -0.00477 0.00103 3.13079 -3.11605 0.01371 -0.00104 -3.13079 3.11605 -0.01371 -0.00090 -3.13058 3.13353 0.00385 0.00090 3.13058 -3.13353 -0.00385 0.00005 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00004 0.00001 -0.00003 0.00004 0.00001 -0.00003 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00015 -0.00010 -0.00001 0.00011 -0.00010 -0.00001 0.00011 -0.00010 0.00006 0.00003 -0.00010 0.00006 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00007 0.00007 -0.00001 -0.00007 0.00008 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00009 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00035 0.00031 -0.00035 -0.00031 0.00018 0.00022 0.00009 0.00012 -0.00043 -0.00047 -0.00034 -0.00038 -0.00005 -0.00006 -0.00013 -0.00014 -0.00018 -0.00022 -0.00009 -0.00012 0.00043 0.00047 0.00034 0.00038 0.00005 0.00006 0.00013 0.00014 -0.00002 -0.00005 -0.00006 -0.00010 0.00002 0.00005 0.00006 0.00010 0.00000 -0.00004 0.00004 0.00000 -0.00009 -0.00007 -0.00008 -0.00006 0.00009 0.00007 0.00008 0.00006 -0.00008 -0.00008 -0.00004 -0.00005 0.00008 0.00008 0.00004 0.00005 0.00015 0.00016 0.00014 0.00014 -0.00015 -0.00016 -0.00014 -0.00014 0.00009 0.00009 -0.00005 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00007 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00007 -0.00009 0.00003 0.00007 -0.00009 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00012 -0.00013 0.00012 0.00013 0.00010 0.00012 -0.00003 -0.00001 -0.00012 -0.00020 0.00001 -0.00006 0.00015 -0.00002 0.00003 -0.00014 -0.00010 -0.00012 0.00003 0.00000 0.00012 0.00019 -0.00001 0.00006 -0.00015 0.00002 -0.00003 0.00014 -0.00012 0.00003 -0.00013 0.00003 0.00012 -0.00003 0.00013 -0.00002 0.00000 -0.00008 0.00008 0.00000 -0.00015 -0.00014 0.00002 0.00003 0.00016 0.00014 -0.00001 -0.00003 0.00013 0.00013 -0.00003 -0.00004 -0.00013 -0.00013 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00015 0.00015 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00021 -0.00011 -0.00003 0.00013 -0.00011 -0.00003 0.00013 -0.00003 -0.00004 0.00006 -0.00003 -0.00004 0.00006 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00005 -0.00004 0.00010 -0.00005 -0.00004 0.00010 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00023 0.00019 -0.00023 -0.00018 0.00028 0.00034 0.00006 0.00012 -0.00055 -0.00067 -0.00032 -0.00044 0.00010 -0.00007 -0.00011 -0.00028 -0.00028 -0.00034 -0.00006 -0.00012 0.00055 0.00067 0.00032 0.00044 -0.00010 0.00007 0.00011 0.00028 -0.00014 -0.00002 -0.00020 -0.00007 0.00014 0.00002 0.00020 0.00007 0.00000 -0.00012 0.00012 0.00000 -0.00025 -0.00021 -0.00007 -0.00003 0.00025 0.00021 0.00007 0.00003 0.00005 0.00004 -0.00007 -0.00008 -0.00005 -0.00004 0.00008 0.00008 0.00016 0.00017 0.00013 0.00014 -0.00017 -0.00017 -0.00013 -0.00014 2.69320 2.69320 2.69426 2.77762 2.69238 2.69426 2.77762 2.69238 2.66061 2.66061 2.58952 2.07575 2.07575 2.66413 2.07271 2.66413 2.07271 2.67102 2.06757 2.67102 2.06757 2.67149 2.06909 2.67149 2.06909 2.06960 2.06960 2.12116 2.16960 2.04170 2.07186 2.16960 2.04170 2.07186 2.14735 2.00781 2.12121 2.14735 2.00781 2.12121 2.24304 2.00005 2.03775 2.24304 2.00005 2.03775 2.13006 2.06332 2.08980 2.13006 2.06332 2.08980 2.09753 2.06528 2.12013 2.09753 2.06528 2.12013 2.08752 2.09535 2.10029 2.08752 2.09535 2.10029 2.08830 2.09154 2.10328 2.08830 2.09154 2.10328 0.98770 -2.27744 -0.98770 2.27744 -0.13383 3.13915 3.00020 -0.01001 -0.37538 2.84297 2.77390 -0.29093 0.01042 -3.13395 -3.13829 0.00052 0.13383 -3.13915 -3.00020 0.01001 0.37538 -2.84297 -2.77390 0.29093 -0.01042 3.13395 3.13829 -0.00052 -3.01557 0.10240 0.00451 3.12248 3.01557 -0.10240 -0.00451 -3.12248 0.00000 -3.06343 3.06343 0.00000 -0.00526 -3.13967 3.13915 0.00474 0.00526 3.13967 -3.13915 -0.00474 0.00109 3.13084 -3.11613 0.01362 -0.00108 -3.13084 3.11613 -0.01362 -0.00073 -3.13040 3.13366 0.00399 0.00073 3.13040 -3.13366 -0.00399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.001733 0.000416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.364120e-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 1 1 2 2 2 3 3 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 5 4 6 8 5 7 9 10 11 7 16 17 12 18 13 19 14 20 15 21 14 22 15 23 24 25 1.4251 1.4251 1.4257 1.4698 1.4248 1.4257 1.4698 1.4248 1.4079 1.4079 1.3703 1.0984 1.0984 1.4098 1.0968 1.4098 1.0968 1.4134 1.0941 1.4134 1.0941 1.4137 1.0949 1.4137 1.0949 1.0952 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 6 5 5 7 1 1 2 1 1 3 2 2 7 3 3 6 2 2 12 3 3 13 4 4 14 5 5 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 8 8 7 9 9 2 10 10 3 11 11 7 16 16 6 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 121.5453 124.3151 116.9826 118.701 124.3151 116.9826 118.701 123.0357 115.0415 121.5331 123.0357 115.0415 121.5331 128.5179 114.5941 116.7531 128.5179 114.5941 116.7531 122.0436 118.2202 119.7361 122.0436 118.2202 119.7361 120.1824 118.3342 121.4689 120.1824 118.3342 121.469 119.6055 120.0539 120.3394 119.6055 120.0538 120.3394 119.6502 119.8356 120.5107 119.6502 119.8356 120.5107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 6 6 8 8 4 4 8 8 4 4 6 6 7 7 9 9 5 5 9 9 5 5 7 7 1 1 2 2 1 1 3 3 2 2 16 16 2 2 18 18 3 3 19 19 4 4 20 20 5 5 21 21 8 8 22 22 9 9 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 2 10 3 11 1 10 1 10 7 16 7 16 12 18 12 18 1 11 1 11 6 17 6 17 13 19 13 19 14 20 14 20 15 21 15 21 3 17 3 17 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 56.5776 -130.4985 -56.5776 130.4984 -7.6837 179.8404 171.8955 -0.5804 -21.4759 162.9288 158.9516 -16.6436 0.5913 -179.5576 -179.8049 0.0461 7.6837 -179.8403 -171.8955 0.5804 21.476 -162.9288 -158.9515 16.6437 -0.5914 179.5576 179.8048 -0.0461 -172.7711 5.8683 0.2697 178.9091 172.7712 -5.8683 -0.2696 -178.9091 -0.0001 -175.5146 175.5145 0.0 -0.2871 -179.8779 179.864 0.2733 0.2871 179.8779 -179.8641 -0.2733 0.0592 179.3812 -178.5367 0.7854 -0.0593 -179.3813 178.5366 -0.7853 -0.0514 -179.3687 179.5382 0.2208 0.0514 179.3688 -179.5381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439823 0.000000 2.439949 3.041900 0.000000 1.376587 1.401759 3.008772 0.000000 1.376574 3.008641 1.401806 2.329900 0.000000 2.949053 1.467352 2.496144 2.521897 3.079399 0.000000 2.949054 2.496043 1.467351 3.079422 2.521820 1.340400 0.000000 3.692958 1.403039 4.339247 2.409674 4.326712 2.466921 3.676263 0.000000 3.693012 4.339334 1.403023 4.326833 2.409687 3.676478 2.467043 5.542900 0.000000 2.356894 2.435222 4.281985 1.399151 3.385097 3.797949 4.459844 2.786225 5.510612 0.000000 2.356989 4.282177 2.435400 3.385343 1.399360 4.460087 3.798070 5.510862 2.786267 4.078200 0.000000 4.158757 2.434349 5.295742 2.785709 4.970081 3.760039 4.887127 1.396915 6.500493 2.410005 5.955196 0.000000 4.158863 5.295954 2.434416 4.970318 2.785843 4.887398 3.760161 6.500686 1.396905 5.955095 2.410081 7.271700 0.000000 3.642157 2.813511 5.273200 2.418005 4.591484 4.279517 5.203705 2.416906 6.487368 1.392611 5.348624 1.392354 7.034862 0.000000 3.642245 5.273472 2.813628 4.591778 2.418175 5.203988 4.279628 6.487705 2.416910 5.348659 1.392630 7.035041 1.392398 6.539300 0.000000 3.938400 2.178396 3.458553 3.413143 4.144408 1.087540 2.088665 2.684483 4.511821 4.572064 5.529877 4.057917 5.806738 4.829178 6.231780 0.000000 3.938407 3.458527 2.178300 4.144474 3.413033 2.088706 1.087569 4.511675 2.684483 5.529694 4.572074 5.806552 4.057865 6.231579 4.829114 2.372300 0.000000 4.598227 2.169806 4.846661 3.405077 5.097081 2.680894 3.932323 1.088198 5.950610 3.874103 6.339711 2.142582 7.035074 3.392612 7.203488 2.490186 4.566011 0.000000 4.598259 4.846785 2.169732 5.097198 3.405032 3.932593 2.681068 5.950624 1.088130 6.339441 3.874074 7.034882 2.142438 7.203135 3.392512 4.566238 2.490275 6.174700 0.000000 2.575711 3.420260 4.736865 2.163088 3.592299 4.680905 5.161664 3.873012 5.879532 1.086899 3.947117 3.392510 6.097735 2.148047 5.263265 5.519238 6.231921 4.960784 6.812339 0.000000 2.575612 4.736866 3.420255 3.592373 2.163081 5.161678 4.680811 5.879657 3.872920 3.947107 1.086763 6.097778 3.392524 5.263232 2.148058 6.231884 5.519053 6.812485 4.960620 3.530600 0.000000 5.244722 3.415664 6.296104 3.871961 6.034778 4.621314 5.803684 2.155076 7.457828 3.394883 7.002298 1.086258 8.249579 2.151829 8.048105 4.746020 6.658864 2.459345 7.926743 4.289022 7.132054 0.000000 5.244696 6.296223 3.415598 6.034895 3.871964 5.803862 4.621339 7.457934 2.154984 7.002073 3.394824 8.249479 1.086126 8.047799 2.151756 6.658964 4.745880 7.926858 2.459158 7.131872 4.288944 9.196600 0.000000 4.508139 3.899425 6.261806 3.402974 5.474147 5.365259 6.273991 3.401449 7.437100 2.152716 6.067787 2.152514 7.875174 1.085916 7.265379 5.892476 7.310340 4.285787 8.191071 2.472974 5.829098 2.479439 8.872542 0.000000 4.508201 6.262065 3.899491 5.474427 3.403116 6.274235 5.365319 7.437461 3.401398 6.067858 2.152689 7.875392 2.152496 7.265417 1.085866 7.310502 5.892351 8.191452 4.285624 5.829137 2.473063 8.872897 2.479362 7.891800 0.000000 1.4047806 0.4520357 0.3715744 -9.90808 -9.90747 -9.90697 -9.90696 -9.90614 -9.90614 -9.90378 -9.90378 -9.90278 -9.90276 -1.00683 -0.79734 -0.78989 -0.74016 -0.70202 -0.69749 -0.67102 -0.64846 -0.59562 -0.56694 -0.55652 -0.53126 -0.52989 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1.29427 1.30658 1.43520 1.45447 1.50002 1.75822 22.24742 22.39924 22.49766 22.54770 22.56705 22.57399 22.58586 22.65897 22.67383 22.68059 22.69144 22.76407 22.78966 22.80569 41.56742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79219 -9.96395 -9.96393 -9.91747 -9.91745 -9.90808 -9.90747 -9.90697 -9.90696 -9.90614 -9.90614 -9.90378 -9.90378 -9.90278 -9.90276 -1.00683 -0.79734 -0.78989 -0.74016 -0.70202 -0.69749 -0.67102 -0.64846 -0.59562 -0.56694 -0.55652 -0.53126 -0.52989 -0.46612 -0.46611 -0.44424 -0.43255 -0.41874 -0.40730 -0.40448 -0.39033 -0.38641 -0.38052 -0.34957 -0.33727 -0.33552 -0.32494 -0.32050 -0.30692 -0.30027 -0.27786 -0.25879 -0.24016 -0.22936 -0.21542 -0.18877 -0.07369 -0.04077 -0.03405 -0.02436 0.02265 0.07862 0.09789 0.10230 0.11575 0.12499 0.13128 0.13174 0.13696 0.13809 0.14507 0.15023 0.15751 0.18382 0.19079 0.21601 0.21971 0.22343 0.23087 0.23135 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AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.505793 0.000000 2.505793 3.201038 0.000000 1.425099 1.425743 3.161456 0.000000 1.425100 3.161456 1.425743 2.487337 0.000000 3.035622 1.469843 2.558689 2.560462 3.156647 0.000000 3.035622 2.558690 1.469843 3.156647 2.560462 1.370322 0.000000 3.762992 1.424751 4.565818 2.430220 4.530714 2.490332 3.775840 0.000000 3.762992 4.565818 1.424751 4.530714 2.430219 3.775840 2.490332 5.878336 0.000000 2.389929 2.472791 4.471678 1.407939 3.573312 3.843426 4.551295 2.809410 5.777890 0.000000 2.389929 4.471677 2.472791 3.573311 1.407939 4.551295 3.843427 5.777889 2.809410 4.336469 0.000000 4.236331 2.479687 5.563614 2.820668 5.218298 3.802365 5.007660 1.409799 6.894851 2.444045 6.291009 0.000000 4.236331 5.563613 2.479687 5.218297 2.820667 5.007659 3.802366 6.894850 1.409799 6.291009 2.444045 7.749034 0.000000 3.701057 2.864212 5.525558 2.445623 4.830207 4.332799 5.322735 2.440350 6.852609 1.413433 5.678538 1.413703 7.486661 0.000000 3.701057 5.525557 2.864212 4.830206 2.445623 5.322734 4.332800 6.852607 2.440351 5.678538 1.413432 7.486660 1.413703 6.975261 0.000000 4.081860 2.170459 3.501843 3.477065 4.237712 1.098436 2.107007 2.643106 4.566662 4.632837 5.629738 4.046484 5.886922 4.864317 6.333868 0.000000 4.081859 3.501843 2.170459 4.237712 3.477065 2.107007 1.098436 4.566663 2.643107 5.629738 4.632838 5.886922 4.046485 6.333869 4.864319 2.359238 0.000000 4.661033 2.170449 5.043682 3.422528 5.274477 2.668870 3.999525 1.096832 6.266371 3.906236 6.583227 2.173599 7.409611 3.434164 7.547239 2.366509 4.569168 0.000000 4.661034 5.043683 2.170449 5.274478 3.422528 3.999525 2.668871 6.266371 1.096832 6.583229 3.906236 7.409612 2.173599 7.547241 3.434164 4.569168 2.366511 6.475364 0.000000 2.554166 3.447984 4.867533 2.154441 3.716723 4.712543 5.221237 3.902969 6.075390 1.094116 4.145893 3.446196 6.360182 2.193056 5.525555 5.585136 6.316152 4.999709 6.991131 0.000000 2.554165 4.867531 3.447984 3.716720 2.154441 5.221236 4.712542 6.075388 3.902969 4.145891 1.094116 6.360180 3.446196 5.525553 2.193057 6.316150 5.585136 6.991129 4.999710 3.687639 0.000000 5.330191 3.465812 6.584466 3.915537 6.299720 4.665597 5.931733 2.175426 7.892458 3.439590 7.368298 1.094910 8.779202 2.181998 8.547525 4.718126 6.735093 2.502188 8.346570 4.359881 7.424048 0.000000 5.330191 6.584465 3.465812 6.299720 3.915536 5.931733 4.665597 7.892457 2.175426 7.368298 3.439590 8.779202 1.094910 8.547525 2.181998 6.735093 4.718128 8.346568 2.502188 7.424050 4.359881 9.791614 0.000000 4.563128 3.959344 6.526695 3.435763 5.720441 5.427923 6.402111 3.437190 7.826379 2.176575 6.419346 2.184051 8.363069 1.095181 7.737098 5.937834 7.422905 4.344749 8.563638 2.529557 6.116567 2.522791 9.418801 0.000000 4.563128 6.526694 3.959345 5.720440 3.435763 6.402110 5.427924 7.826378 3.437191 6.419346 2.176575 8.363068 2.184051 7.737098 1.095181 7.422905 5.937835 8.563636 4.344749 6.116569 2.529558 9.418800 2.522790 8.410189 0.000000 1.4942661 0.4116253 0.3359326 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= 166 167 167 167 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5679 LenP2D= 19673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.61D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -613.652518238513 -613.716344251750 -0.063826013237 -613.806927236719 -0.090582984969 -613.489255583147 0.317671653572 -613.830202757219 -0.340947174072 -613.863181086079 -0.032978328861 -613.863378661433 -0.000197575353 -613.863383532197 -0.000004870764 -613.863385695679 -0.000002163482 -613.863279602588 0.000106093092 -613.863280077263 -0.000000474676 -613.863279954649 0.000000122615 -613.863280264621 -0.000000309972 -613.863280268656 -0.000000004036 -613.863280269368 -0.000000000712 -613.863280269482 -0.000000000113 -613.863280269487 -0.000000000006 -613.863280269 17 6.116338995851e+02 -3.213576643163e+03 1.095337787940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01658803e-04 -2.06701555e-01 -5.12812831e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000007432 0.007642542 0.027814938 0.003965248 -0.018480737 0.003006179 -0.004028844 -0.018400572 0.003030036 -0.024011917 0.008598244 -0.007173883 0.024147023 0.008701223 -0.007203753 -0.019370820 0.002129409 0.001763551 0.019419788 0.002083837 0.001757794 -0.009503895 -0.000747682 -0.003343429 0.009512071 -0.000736692 -0.003338346 0.003193192 0.008369962 0.000725805 -0.003253468 0.008139232 0.000730296 -0.010123232 -0.008179708 -0.006448742 0.010019596 -0.008122614 -0.006384046 -0.007463494 0.009157742 -0.001344600 0.007410682 0.009117622 -0.001355965 -0.004364922 -0.005711414 -0.000571205 0.004347461 -0.005704739 -0.000577201 0.001396224 -0.006103299 0.000157005 -0.001390725 -0.006152529 0.000141485 0.004815971 0.003279845 0.002812974 -0.004828265 0.003371032 0.002833451 -0.005479981 -0.001335268 -0.002799413 0.005558776 -0.001353475 -0.002837654 -0.003788961 0.005204864 -0.000698093 0.003815059 0.005233177 -0.000697184 0.027814938 0.008355727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.875132007596 -613.875166079556 -0.000034071960 -613.875163159642 0.000002919914 -613.875166782581 -0.000003622939 -613.875166812731 -0.000000030150 -613.875166832763 -0.000000020032 -613.875166833511 -0.000000000748 -613.875166833535 -0.000000000024 -613.875166833556 -0.000000000022 -613.875166834 9 6.107026491234e+02 -3.173792342937e+03 1.076013331722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793425 -9.969855 -9.969837 -9.925240 -9.925222 -9.915036 -9.914578 -9.913825 -9.913818 -9.913301 -9.913296 -9.909750 -9.909745 -9.909735 -9.909725 -0.974026 -0.790616 -0.782551 -0.733529 -0.697093 -0.695634 -0.668247 -0.645260 -0.593383 -0.561528 -0.552855 -0.529539 -0.527568 -0.464848 -0.461747 -0.440238 -0.429680 -0.415661 -0.401802 -0.392453 -0.389102 -0.382924 -0.375906 -0.347702 -0.336356 -0.335685 -0.325111 -0.320743 -0.305504 -0.303891 -0.280426 -0.260361 -0.242769 -0.232304 -0.213721 -0.182557 -0.086139 -0.041301 -0.040718 -0.025563 0.021137 0.059579 0.093924 0.094224 0.109098 0.109869 0.122783 0.128545 0.131559 0.134311 0.139377 0.142345 0.149720 0.178180 0.186288 0.204103 0.210858 0.218066 0.223112 0.229730 0.243190 0.244617 0.255133 0.270523 0.270608 0.280989 0.293178 0.296416 0.301349 0.321200 0.324414 0.333143 0.336768 0.355703 0.355816 0.361600 0.363288 0.365803 0.368675 0.377347 0.379552 0.381765 0.391980 0.395344 0.401183 0.418287 0.419047 0.424754 0.427828 0.438771 0.457471 0.460113 0.464081 0.496555 0.501732 0.503646 0.531258 0.544973 0.572821 0.575155 0.580793 0.602194 0.615974 0.619016 0.635215 0.648122 0.664486 0.703732 0.705099 0.728988 0.735292 0.767614 0.807225 0.844667 0.888948 0.921009 0.922331 0.928876 0.932777 0.950592 0.954309 0.980196 0.999253 1.019479 1.023850 1.070456 1.078412 1.117195 1.134636 1.167492 1.171542 1.189143 1.214382 1.279523 1.280076 1.300290 1.426211 1.441455 1.492226 1.738019 22.243481 22.405245 22.488968 22.551269 22.553540 22.568738 22.578904 22.644686 22.664748 22.669617 22.685296 22.757182 22.765407 22.778996 41.554823 29.116212 15.954741 15.956704 15.953028 15.955012 15.953841 15.955496 15.955623 15.956412 15.954465 15.955018 15.953784 15.954750 15.955230 15.955951 2.530017 1.528880 1.566129 1.542028 1.710212 1.609939 1.684287 1.713026 1.648787 1.414524 1.592360 1.547260 1.375551 1.602242 1.110719 1.352873 1.267156 1.343296 1.439667 1.303492 1.275029 1.242984 1.452719 1.322457 1.383373 1.036900 1.477482 1.401149 1.450652 1.419353 1.067290 2.169013 1.147176 1.208746 1.374809 1.553481 1.411748 1.418592 1.461582 1.591199 1.554535 2.270741 1.531760 1.547163 1.475316 1.557832 1.443585 1.237876 1.157029 1.146401 1.273220 1.266419 1.367522 1.498228 1.494880 2.154631 1.171172 1.298055 1.035072 0.998430 1.076631 1.164655 1.216723 1.268820 1.398555 1.526192 1.596944 1.352522 1.483163 1.559268 1.520055 1.972859 1.920403 1.605361 1.857464 1.791401 1.580736 1.616670 1.469650 1.645918 1.793185 1.968446 1.692660 1.731453 1.680589 1.730779 2.299634 2.299960 1.627164 2.049490 1.841126 1.614927 2.010144 2.044136 1.731590 1.919110 1.738853 2.248191 2.140850 2.795716 1.577942 2.183015 3.277687 1.972399 3.173295 1.981941 2.106902 2.743271 2.452635 2.176017 2.661562 2.089014 2.251045 2.708610 2.839391 2.935490 2.964573 2.808794 2.899574 2.843096 2.942881 2.940816 2.884916 3.069253 2.931817 2.819766 2.941314 2.769505 2.563759 3.005414 2.676497 2.584687 2.537407 2.798886 2.639672 3.138060 2.897289 2.845304 2.984076 5.423384 57.411829 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13227 0.85946 0.93699 0.91548 0.95236 1.30884 1.18705 0.16166 0.45195 0.42623 1.17434 0.81391 0.75577 0.42238 0.90998 0.89736 0.80639 -0.09784 -0.22805 0.17505 1.17434 0.81391 0.75577 0.42238 0.90998 0.89736 0.80638 -0.09784 -0.22805 0.17506 1.17446 0.81379 0.77009 0.36767 0.77095 0.94251 0.80809 0.05392 -0.02435 0.17071 1.17446 0.81379 0.77009 0.36767 0.77095 0.94251 0.80809 0.05391 -0.02435 0.17072 1.17439 0.81401 0.75096 0.54890 0.93160 0.91294 0.76390 0.03184 0.10989 0.25517 1.17439 0.81401 0.75096 0.54890 0.93160 0.91294 0.76390 0.03184 0.10989 0.25517 1.17440 0.81403 0.75371 0.55491 0.89616 0.93971 0.77123 0.06619 0.17897 0.23596 1.17440 0.81403 0.75371 0.55491 0.89616 0.93971 0.77123 0.06618 0.17897 0.23596 1.17436 0.81404 0.75196 0.55131 0.90345 0.93391 0.78633 0.03398 0.17508 0.23515 1.17436 0.81404 0.75196 0.55131 0.90345 0.93391 0.78633 0.03398 0.17508 0.23516 1.17439 0.81415 0.75199 0.53645 0.92449 0.90916 0.77873 0.15883 -0.02344 0.23729 1.17439 0.81415 0.75199 0.53645 0.92449 0.90916 0.77873 0.15883 -0.02344 0.23729 1.17442 0.81415 0.75629 0.53260 0.90835 0.92812 0.76436 0.06913 0.05141 0.22304 1.17442 0.81415 0.75629 0.53260 0.90835 0.92812 0.76436 0.06914 0.05141 0.22304 0.51589 0.26945 0.51589 0.26945 0.51581 0.25225 0.51581 0.25225 0.51145 0.23306 0.51145 0.23306 0.51577 0.25325 0.51577 0.25325 0.51536 0.25207 0.51536 0.25207 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 O C C C C C C C C C C C C C C H H H H H H H H H H -0.332286 0.370718 0.370718 0.152155 0.152155 -0.293607 -0.293608 -0.385265 -0.385266 -0.359581 -0.359581 -0.262047 -0.262047 -0.221876 -0.221876 0.214660 0.214660 0.231939 0.231939 0.255494 0.255494 0.230979 0.230979 0.232576 0.232576 0.00000 1.80371548e-06 -2.45596150e-01 -4.53940537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.6242 -1.1538 1.3118 -71.4913 -74.1513 -94.1649 -0.0001 0.0003 -0.1515 8.4445 5.7845 -14.2291 -0.0001 0.0003 -0.1515 -0.0030 -3.1714 14.1626 -0.0017 4.3056 -20.6224 -0.0026 -1.8230 3.6696 0.0006 -2966.5054 -828.7828 -190.5206 0.0240 -0.0151 0.0217 -5.8539 -0.0221 -6.5360 -614.9009 -633.4688 -205.6523 2.3392 -0.0055 0.0093 0 -613.8751668 5.124E-9 1.754E-5 6.2783119,4.300669,-10.5789809,-0.0000515,0.0001964,-0.1126557 C01 [X(C14H10O1)] 0.0000018 -0.2455962 -0.4539405 @ 0.000000289 0.000062677 0.000053295 -0.000004853 -0.000003655 -0.000015970 0.000004868 -0.000003701 -0.000015942 -0.000050915 -0.000049376 -0.000035275 0.000050579 -0.000049172 -0.000035126 0.000007925 0.000004438 0.000003985 -0.000007923 0.000004529 0.000003966 -0.000004343 0.000011288 0.000014145 0.000004411 0.000011323 0.000014088 0.000004628 0.000020925 0.000011592 -0.000004850 0.000020828 0.000011564 0.000009526 0.000004711 -0.000003137 -0.000009528 0.000004723 -0.000003208 -0.000004739 -0.000014471 -0.000002115 0.000004840 -0.000014561 -0.000002005 -0.000001129 -0.000000029 0.000008608 0.000001142 -0.000000031 0.000008584 0.000000379 0.000001787 -0.000000763 -0.000000403 0.000001761 -0.000000746 0.000006393 -0.000006084 -0.000002231 -0.000006279 -0.000006056 -0.000002254 -0.000003073 0.000001148 -0.000004977 0.000003068 0.000001134 -0.000004977 -0.000003656 -0.000002088 -0.000000554 0.000003640 -0.000002047 -0.000000547 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000136073 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31857.inp" -scrdir="/scratch/" chk=000136073-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136073 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000054 0.000017 0.008257 0.003014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.127339e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.2011977193 170 400 170 51 51 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 25 25 25 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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.505792 0.000000 2.505794 3.201038 0.000000 1.425099 1.425742 3.161456 0.000000 1.425100 3.161455 1.425743 2.487337 0.000000 3.035621 1.469843 2.558690 2.560461 3.156646 0.000000 3.035622 2.558690 1.469844 3.156647 2.560462 1.370322 0.000000 3.762991 1.424751 4.565818 2.430219 4.530714 2.490331 3.775840 0.000000 3.762992 4.565818 1.424751 4.530715 2.430220 3.775840 2.490332 5.878336 0.000000 2.389928 2.472790 4.471677 1.407938 3.573311 3.843426 4.551295 2.809410 5.777890 0.000000 2.389929 4.471676 2.472791 3.573310 1.407938 4.551294 3.843427 5.777888 2.809411 4.336468 0.000000 4.236331 2.479687 5.563614 2.820668 5.218297 3.802365 5.007660 1.409799 6.894851 2.444045 6.291009 0.000000 4.236331 5.563613 2.479687 5.218297 2.820668 5.007659 3.802366 6.894850 1.409800 6.291009 2.444045 7.749034 0.000000 3.701056 2.864212 5.525558 2.445623 4.830207 4.332799 5.322735 2.440350 6.852609 1.413433 5.678537 1.413703 7.486661 0.000000 3.701057 5.525557 2.864213 4.830207 2.445624 5.322735 4.332800 6.852608 2.440351 5.678538 1.413433 7.486661 1.413703 6.975261 0.000000 4.081860 2.170459 3.501843 3.477064 4.237711 1.098436 2.107007 2.643106 4.566662 4.632837 5.629737 4.046484 5.886922 4.864317 6.333869 0.000000 4.081860 3.501843 2.170459 4.237712 3.477065 2.107007 1.098436 4.566662 2.643107 5.629738 4.632838 5.886923 4.046486 6.333869 4.864319 2.359238 0.000000 4.661034 2.170450 5.043683 3.422528 5.274477 2.668870 3.999525 1.096832 6.266371 3.906235 6.583227 2.173599 7.409611 3.434164 7.547240 2.366510 4.569168 0.000000 4.661034 5.043683 2.170449 5.274477 3.422528 3.999525 2.668870 6.266371 1.096831 6.583228 3.906236 7.409612 2.173599 7.547241 3.434164 4.569168 2.366511 6.475364 0.000000 2.554165 3.447983 4.867533 2.154441 3.716722 4.712542 5.221237 3.902968 6.075390 1.094116 4.145892 3.446196 6.360182 2.193057 5.525555 5.585136 6.316151 4.999709 6.991131 0.000000 2.554165 4.867530 3.447984 3.716721 2.154441 5.221236 4.712543 6.075388 3.902970 4.145891 1.094116 6.360181 3.446196 5.525553 2.193058 6.316151 5.585137 6.991129 4.999710 3.687639 0.000000 5.330191 3.465812 6.584466 3.915536 6.299720 4.665597 5.931734 2.175426 7.892458 3.439590 7.368297 1.094910 8.779202 2.181998 8.547525 4.718126 6.735093 2.502188 8.346569 4.359881 7.424048 0.000000 5.330191 6.584464 3.465811 6.299720 3.915536 5.931733 4.665597 7.892456 2.175426 7.368297 3.439590 8.779201 1.094910 8.547525 2.181998 6.735092 4.718127 8.346568 2.502188 7.424050 4.359882 9.791614 0.000000 4.563127 3.959345 6.526696 3.435763 5.720441 5.427923 6.402111 3.437191 7.826379 2.176575 6.419345 2.184052 8.363069 1.095182 7.737098 5.937834 7.422905 4.344749 8.563638 2.529557 6.116567 2.522791 9.418801 0.000000 4.563129 6.526694 3.959345 5.720441 3.435763 6.402111 5.427924 7.826378 3.437191 6.419346 2.176576 8.363069 2.184051 7.737098 1.095181 7.422905 5.937836 8.563636 4.344749 6.116569 2.529559 9.418800 2.522791 8.410189 0.000000 C14H10O 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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25OC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4942662 0.4116254 0.3359327 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= 6105 NPrTT= 31720 LenC2= 5679 LenP2D= 19673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.61D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -613.682660277275 -613.734164020872 -0.051503743597 -613.815334452692 -0.081170431820 -613.567512585670 0.247821867022 -613.852813403006 -0.285300817336 -613.874847492972 -0.022034089965 -613.875130614855 -0.000283121884 -613.875143229075 -0.000012614220 -613.875144780756 -0.000001551681 -613.875170973919 -0.000026193163 -613.875171392399 -0.000000418479 -613.875171249973 0.000000142426 -613.875171472961 -0.000000222988 -613.875171477525 -0.000000004563 -613.875171477759 -0.000000000235 -613.875171477794 -0.000000000035 -613.875171477795 -0.000000000001 -613.875171478 17 6.107026240960e+02 -3.173792233641e+03 1.076013240348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.78D-15 1.28D-09 XBig12= 7.94D+02 1.68D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.78D-15 1.28D-09 XBig12= 1.03D+02 2.44D+00. 75 vectors produced by pass 2 Test12= 7.78D-15 1.28D-09 XBig12= 7.70D-01 9.23D-02. 75 vectors produced by pass 3 Test12= 7.78D-15 1.28D-09 XBig12= 3.59D-04 1.92D-03. 59 vectors produced by pass 4 Test12= 7.78D-15 1.28D-09 XBig12= 8.26D-08 2.38D-05. 11 vectors produced by pass 5 Test12= 7.78D-15 1.28D-09 XBig12= 7.25D-12 2.93D-07. 3 vectors produced by pass 6 Test12= 7.78D-15 1.28D-09 XBig12= 1.36D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.836 0.000 159.252 0.000 0.487 66.245 514.446 0.000 350.845 0.000 -3.140 110.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1227.600S 2017-07-10T22:16:52.000+02:00 -18.79343 -9.96986 -9.96984 -9.92524 -9.92522 -9.91504 -9.91458 -9.91383 -9.91382 -9.91330 -9.91330 -9.90975 -9.90975 -9.90974 -9.90973 -0.97403 -0.79062 -0.78255 -0.73353 -0.69709 -0.69563 -0.66825 -0.64526 -0.59338 -0.56153 -0.55286 -0.52954 -0.52757 -0.46485 -0.46175 -0.44024 -0.42968 -0.41566 -0.40180 -0.39245 -0.38910 -0.38292 -0.37591 -0.34770 -0.33636 -0.33569 -0.32511 -0.32074 -0.30551 -0.30389 -0.28043 -0.26036 -0.24277 -0.23230 -0.21372 -0.18256 -0.08614 -0.04130 -0.04072 -0.02556 0.02114 0.05958 0.09392 0.09422 0.10910 0.10987 0.12278 0.12854 0.13156 0.13431 0.13937 0.14234 0.14972 0.17818 0.18629 0.20410 0.21086 0.21806 0.22310 0.22971 0.24318 0.24461 0.25512 0.27052 0.27060 0.28098 0.29317 0.29641 0.30133 0.32119 0.32442 0.33315 0.33677 0.35571 0.35582 0.36162 0.36329 0.36580 0.36869 0.37733 0.37955 0.38176 0.39198 0.39534 0.40118 0.41829 0.41905 0.42475 0.42783 0.43878 0.45747 0.46011 0.46407 0.49654 0.50173 0.50364 0.53126 0.54498 0.57282 0.57516 0.58080 0.60221 0.61598 0.61902 0.63522 0.64811 0.66449 0.70373 0.70511 0.72900 0.73529 0.76761 0.80723 0.84466 0.88894 0.92101 0.92233 0.92887 0.93276 0.95058 0.95430 0.98019 0.99923 1.01948 1.02386 1.07044 1.07839 1.11718 1.13463 1.16750 1.17154 1.18914 1.21438 1.27952 1.28007 1.30029 1.42622 1.44145 1.49222 1.73802 22.24348 22.40524 22.48896 22.55127 22.55354 22.56874 22.57890 22.64469 22.66475 22.66962 22.68529 22.75718 22.76541 22.77900 41.55482 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 O C C C C C C C C C C C C C C H H H H H H H H H H -0.332272 0.370745 0.370746 0.152133 0.152133 -0.293633 -0.293633 -0.385278 -0.385278 -0.359573 -0.359572 -0.262049 -0.262048 -0.221870 -0.221871 0.214665 0.214665 0.231941 0.231942 0.255502 0.255502 0.230977 0.230977 0.232574 0.232574 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.332272 0.370745 0.370746 0.152133 0.152133 -0.078967 -0.078968 -0.153337 -0.153337 -0.104071 -0.104071 -0.031071 -0.031071 0.010704 0.010704 0.00000 -6.46851840e-07 2.58004792e-01 -4.47025563e-01 2.55835568e+02 -1.39706892e-05 1.59252377e+02 -2.30930721e-06 4.87498860e-01 6.62446866e+01 -8.1711 -8.1102 -0.0008 -0.0006 -0.0006 1.1597 47.2657 87.0208 154.5683 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 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 47.2102 87.0164 154.5675 207.5378 239.3000 315.8432 329.9350 330.7259 390.3034 437.3984 471.9038 487.8603 497.0358 547.7574 582.9701 598.8746 606.5634 684.3543 701.3038 711.6556 735.6818 762.1950 763.4100 800.0767 801.6587 806.2599 863.4196 875.5738 900.8953 941.6530 945.4926 976.2726 980.3030 985.9328 1033.9178 1037.0749 1082.6594 1104.9468 1152.6722 1168.1229 1168.7954 1179.1102 1182.7465 1225.0220 1245.3577 1261.4925 1286.3837 1374.8061 1384.2481 1405.8541 1427.6718 1445.2732 1475.4946 1481.2183 1569.7520 1577.7827 1606.4684 1608.6523 1645.4090 3095.9884 3121.1679 3123.5945 3125.4249 3140.0463 3140.3177 3158.1090 3158.7703 3172.6879 3173.4011 5.6776 3.9826 4.1901 4.8385 3.7782 5.2891 5.0128 7.7648 3.4496 3.3539 4.5683 4.0854 4.1547 4.9761 3.3840 7.1923 5.0168 5.3168 5.3508 2.2883 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