Gaussian 09 GINC-KIMIK2064 CBGUSER 000229928 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:14,13,12,11,9,8,10,16,17,6,5,7,15,18,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s6;s9s10;s8;s11s13;s1s4;s15;s16;s2s3s17;s8;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27393.inp" -scrdir="/scratch/" chk=000229928.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229928 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 15 18 29 18 7 15 24 6 7 8 9 11 10 13 19 12 20 12 21 14 22 23 14 25 26 16 17 27 18 28 1.2124 1.3753 0.9971 1.2081 1.4345 1.4052 1.0269 1.4195 1.449 1.4304 1.4307 1.4327 1.3806 1.3727 1.0905 1.3712 1.0883 1.4206 1.0959 1.3716 1.0896 1.0909 1.4244 1.0889 1.0894 1.503 1.3324 1.0994 1.4812 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 7 15 6 6 7 5 5 9 4 4 5 5 5 13 6 6 12 7 7 12 6 6 14 9 9 10 8 8 14 11 11 13 1 1 4 15 15 17 16 16 18 2 2 3 2 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 16 16 16 17 17 17 18 18 18 29 15 24 24 7 8 8 9 11 11 5 10 10 13 19 19 12 20 20 12 21 21 14 22 22 10 23 23 14 25 25 13 26 26 4 16 16 17 27 27 18 28 28 3 17 17 112.5665 125.9382 115.5993 118.4586 118.0454 118.5755 123.3791 120.0595 119.3052 120.6353 117.4606 121.8902 120.6491 121.0226 119.2683 119.7091 120.2222 118.7682 121.0096 120.1255 121.3588 118.5156 120.6911 118.441 120.8678 120.8982 120.9334 118.1684 120.2809 120.901 118.8181 120.1247 121.0247 118.8506 124.5304 122.4974 112.9622 122.8528 114.0245 123.0511 120.7516 124.048 115.1924 120.2961 109.3212 130.3796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 15 15 24 24 7 7 24 24 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 9 9 4 4 5 5 5 5 19 19 6 6 20 20 7 7 21 21 6 6 22 22 8 8 25 25 1 1 4 4 15 15 27 27 16 16 28 28 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 7 7 7 7 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 3 17 5 10 5 10 1 16 1 16 9 11 9 11 4 10 4 10 13 19 13 19 12 20 12 20 14 22 14 22 12 21 12 21 14 25 14 25 10 23 10 23 9 23 9 23 13 26 13 26 11 26 11 26 17 27 17 27 18 28 18 28 2 3 2 3 -1.2204 179.361 -178.799 1.335 0.4709 -179.3951 -0.4367 178.4329 -179.6878 -0.8182 -0.0687 179.9563 179.9033 -0.0717 -179.7757 0.0921 0.2537 -179.8785 0.0537 -179.8873 -179.9759 0.0831 -0.0014 -179.9762 179.9733 -0.0015 0.0395 -179.9737 -179.9354 0.0514 179.817 -0.217 -0.0448 179.9212 -0.0017 -179.9763 179.9391 -0.0355 0.0516 -179.961 -179.9741 0.0133 -0.0284 179.9838 -179.9954 0.0169 0.0131 179.9928 -179.9734 0.0063 -0.0324 179.9875 179.9427 -0.0374 -105.8109 71.1958 75.2933 -107.7 177.4044 -1.5176 0.6665 -178.2555 -175.5121 5.1469 3.5009 -175.8402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 152 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7336 LenP2D= 24216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.85D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00964 0.01031 0.01403 0.01537 0.01609 0.01676 0.01699 0.01717 0.01860 0.01914 0.01933 0.01967 0.02004 0.02018 0.02054 0.02072 0.02098 0.02103 0.02130 0.02178 0.02246 0.02277 0.02984 0.04546 0.05872 0.13512 0.15273 0.15857 0.15999 0.16000 0.16000 0.16000 0.16001 0.16020 0.16035 0.16190 0.19405 0.21901 0.22013 0.22078 0.22560 0.22891 0.23507 0.24135 0.24536 0.24912 0.25070 0.25603 0.26647 0.32901 0.33898 0.34009 0.34170 0.34184 0.34712 0.34743 0.34854 0.34900 0.34945 0.35030 0.36316 0.37477 0.38327 0.39021 0.39726 0.40051 0.41350 0.42788 0.43318 0.44015 0.46267 0.48107 0.48536 0.49158 0.49730 0.50224 0.57788 0.59833 0.85385 0.99920 RFO step: Lambda=-1.68645059D-07. 1 2 3 0.00193470 0.00000238 0.00000000 0.00000187 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.40123 2.65554 1.88089 2.36855 2.68529 2.63779 1.92933 2.73999 2.74582 2.71302 2.70888 2.71037 2.65679 2.64163 2.07384 2.63545 2.07078 2.69274 2.06144 2.63663 2.07187 2.06933 2.69948 2.06970 2.06928 2.82865 2.57818 2.07334 2.80147 2.07108 1.90719 2.24796 2.02570 2.00896 2.06307 2.05905 2.16107 2.09249 2.08225 2.10844 2.05566 2.12514 2.10235 2.11938 2.11924 2.04450 2.09792 2.07670 2.10856 2.09692 2.08162 2.10464 2.11655 2.06557 2.10105 2.11352 2.09917 2.07049 2.10106 2.09178 2.09035 2.08804 2.10358 2.09156 2.18021 2.09338 2.00960 2.19541 2.00171 2.08187 2.10703 2.15166 2.02383 2.13789 1.92412 2.22115 -0.00757 3.13979 -3.07086 0.07905 0.03259 -3.10068 0.05242 -3.08745 -3.05134 0.09197 -0.01114 3.13367 3.12993 -0.00844 -3.11796 0.01543 0.02419 -3.12561 0.00752 -3.12184 -3.13462 0.01920 0.00016 -3.13902 3.13849 -0.00069 0.00321 -3.14012 -3.13513 0.00473 3.12434 -0.02040 -0.00871 3.12973 -0.00119 -3.13925 3.12868 -0.00939 0.00700 -3.13833 -3.13705 0.00081 -0.00273 -3.14064 -3.14113 0.00414 0.00326 3.14104 -3.13656 0.00122 -0.00434 3.14104 3.13373 -0.00407 -2.54091 0.50112 0.59905 -2.64211 3.08541 -0.01545 0.04755 -3.05331 3.13874 0.00327 -0.04072 3.10699 -0.00002 -0.00001 0.00002 -0.00006 0.00003 -0.00003 0.00004 -0.00002 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00010 0.00005 -0.00002 -0.00006 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00006 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00010 0.00004 0.00005 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00003 0.00003 0.00005 0.00000 -0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00005 -0.00004 -0.00006 -0.00001 0.00003 0.00003 -0.00008 0.00005 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00003 -0.00005 0.00005 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00005 -0.00010 0.00016 0.00004 -0.00001 -0.00003 0.00001 0.00007 -0.00008 -0.00009 0.00005 0.00002 0.00019 -0.00028 0.00015 0.00014 0.00009 0.00007 0.00002 0.00025 0.00009 0.00032 -0.00005 -0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00006 -0.00004 0.00001 0.00003 0.00005 0.00007 0.00006 0.00007 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00005 0.00004 0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00003 -0.00003 0.00003 -0.00003 -0.00008 -0.00002 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00096 0.00091 0.00074 0.00069 0.00011 0.00011 0.00017 0.00017 0.00026 -0.00023 0.00027 -0.00023 0.00002 0.00007 0.00003 0.00000 0.00000 -0.00014 0.00008 0.00001 -0.00008 -0.00008 -0.00004 -0.00005 0.00005 0.00001 -0.00004 -0.00004 -0.00002 -0.00007 0.00001 0.00000 -0.00003 -0.00002 -0.00008 -0.00002 -0.00003 -0.00029 0.00004 -0.00002 -0.00010 -0.00001 -0.00016 0.00006 0.00006 -0.00010 0.00001 0.00004 -0.00006 -0.00005 -0.00004 0.00009 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00006 -0.00002 -0.00003 0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00005 -0.00001 -0.00008 0.00008 0.00002 -0.00007 0.00005 0.00021 -0.00012 -0.00009 -0.00015 0.00018 -0.00003 -0.00014 0.00023 -0.00009 -0.00028 0.00010 0.00018 -0.00001 0.00004 0.00171 0.00190 0.00217 0.00236 -0.00065 -0.00062 -0.00111 -0.00108 -0.00047 -0.00042 -0.00042 -0.00036 0.00066 0.00047 0.00060 0.00041 0.00035 0.00086 0.00041 0.00092 0.00018 0.00027 0.00012 0.00021 0.00010 0.00007 0.00016 0.00013 -0.00036 -0.00038 -0.00017 -0.00018 -0.00008 0.00005 -0.00056 -0.00044 0.00013 0.00025 0.00005 0.00017 -0.00014 -0.00026 -0.00012 -0.00024 0.00017 0.00005 0.00021 0.00009 -0.00019 -0.00007 -0.00032 -0.00020 0.00097 0.00107 0.00094 0.00104 -0.00018 -0.00034 -0.00029 -0.00045 0.00012 0.00017 0.00028 0.00033 0.00000 0.00004 0.00005 -0.00003 0.00003 -0.00009 0.00008 -0.00001 -0.00013 -0.00012 -0.00006 -0.00007 0.00006 -0.00001 -0.00005 -0.00007 -0.00004 -0.00010 0.00002 -0.00002 -0.00004 -0.00003 -0.00010 -0.00003 -0.00005 -0.00026 0.00009 -0.00005 -0.00016 -0.00002 -0.00013 0.00008 -0.00003 -0.00005 0.00002 0.00007 -0.00010 -0.00006 -0.00006 0.00012 -0.00004 0.00003 0.00001 -0.00003 -0.00005 0.00008 0.00006 0.00001 -0.00007 -0.00003 -0.00002 0.00005 -0.00001 0.00005 -0.00004 0.00000 -0.00007 0.00007 -0.00001 -0.00009 0.00010 0.00003 -0.00008 0.00005 0.00015 -0.00022 0.00007 -0.00011 0.00018 -0.00006 -0.00013 0.00030 -0.00017 -0.00036 0.00015 0.00021 0.00018 -0.00024 0.00186 0.00204 0.00226 0.00243 -0.00063 -0.00037 -0.00102 -0.00077 -0.00052 -0.00046 -0.00043 -0.00036 0.00064 0.00047 0.00054 0.00037 0.00037 0.00088 0.00046 0.00098 0.00025 0.00033 0.00018 0.00026 0.00010 0.00006 0.00017 0.00013 -0.00031 -0.00033 -0.00013 -0.00015 -0.00010 0.00005 -0.00059 -0.00045 0.00011 0.00028 0.00002 0.00019 -0.00017 -0.00034 -0.00014 -0.00032 0.00018 0.00005 0.00021 0.00009 -0.00018 -0.00006 -0.00032 -0.00020 0.00193 0.00197 0.00169 0.00173 -0.00007 -0.00023 -0.00012 -0.00029 0.00038 -0.00006 0.00054 0.00010 2.40123 2.65558 1.88094 2.36851 2.68532 2.63770 1.92941 2.73998 2.74569 2.71290 2.70882 2.71030 2.65685 2.64163 2.07378 2.63538 2.07074 2.69264 2.06146 2.63661 2.07183 2.06930 2.69938 2.06967 2.06923 2.82839 2.57827 2.07328 2.80131 2.07106 1.90706 2.24805 2.02568 2.00891 2.06309 2.05912 2.16098 2.09243 2.08219 2.10856 2.05562 2.12518 2.10235 2.11935 2.11919 2.04458 2.09798 2.07671 2.10849 2.09689 2.08160 2.10469 2.11655 2.06562 2.10102 2.11352 2.09910 2.07056 2.10105 2.09169 2.09044 2.08808 2.10349 2.09161 2.18036 2.09315 2.00967 2.19530 2.00189 2.08180 2.10690 2.15196 2.02366 2.13753 1.92428 2.22136 -0.00739 3.13956 -3.06900 0.08109 0.03485 -3.09824 0.05179 -3.08782 -3.05236 0.09121 -0.01166 3.13322 3.12950 -0.00880 -3.11732 0.01589 0.02473 -3.12524 0.00789 -3.12095 -3.13416 0.02018 0.00041 -3.13868 3.13866 -0.00043 0.00331 -3.14006 -3.13496 0.00486 3.12403 -0.02073 -0.00884 3.12958 -0.00128 -3.13921 3.12808 -0.00985 0.00711 -3.13805 -3.13703 0.00100 -0.00290 -3.14098 -3.14127 0.00383 0.00344 3.14109 -3.13635 0.00131 -0.00452 3.14098 3.13341 -0.00427 -2.53898 0.50309 0.60074 -2.64038 3.08534 -0.01568 0.04742 -3.05360 3.13912 0.00321 -0.04018 3.10710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000024 0.006957 0.001935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.969577e-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 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 15 18 29 18 7 15 24 6 7 8 9 11 10 13 19 12 20 12 21 14 22 23 14 25 26 16 17 27 18 28 1.2707 1.4053 0.9953 1.2534 1.421 1.3959 1.021 1.4499 1.453 1.4357 1.4335 1.4343 1.4059 1.3979 1.0974 1.3946 1.0958 1.4249 1.0909 1.3952 1.0964 1.095 1.4285 1.0952 1.095 1.4969 1.3643 1.0972 1.4825 1.096 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 18 7 7 15 6 6 7 5 5 9 4 4 5 5 5 13 6 6 12 7 7 12 6 6 14 9 9 10 8 8 14 11 11 13 1 1 4 15 15 17 16 16 18 2 2 3 2 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 16 16 16 17 17 17 18 18 18 29 15 24 24 7 8 8 9 11 11 5 10 10 13 19 19 12 20 20 12 21 21 14 22 22 10 23 23 14 25 25 13 26 26 4 16 16 17 27 27 18 28 28 3 17 17 109.2738 128.7987 116.0643 115.1048 118.205 117.9747 123.8204 119.8907 119.3041 120.805 117.7809 121.7617 120.4557 121.4318 121.4235 117.1412 120.2022 118.9859 120.8117 120.1448 119.2682 120.5867 121.2697 118.3487 120.3816 121.096 120.2736 118.6301 120.3818 119.8499 119.768 119.6361 120.5262 119.8374 124.9169 119.9417 115.1413 125.7879 114.6898 119.2822 120.7242 123.281 115.9569 122.4921 110.2442 127.2627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0001 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 29 29 15 15 24 24 7 7 24 24 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 9 9 4 4 5 5 5 5 19 19 6 6 20 20 7 7 21 21 6 6 22 22 8 8 25 25 1 1 4 4 15 15 27 27 16 16 28 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 18 18 7 7 7 7 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 3 17 5 10 5 10 1 16 1 16 9 11 9 11 4 10 4 10 13 19 13 19 12 20 12 20 14 22 14 22 12 21 12 21 14 25 14 25 10 23 10 23 9 23 9 23 13 26 13 26 11 26 11 26 17 27 17 27 18 28 18 28 2 3 2 -0.434 179.897 -175.9476 4.5293 1.8674 -177.6557 3.0035 -176.8978 -174.829 5.2697 -0.6383 179.5463 179.3318 -0.4837 -178.6458 0.8839 1.3861 -179.0843 0.4311 -178.868 -179.6007 1.1002 0.0094 -179.8524 179.822 -0.0398 0.184 -179.9156 -179.6297 0.2708 179.0115 -1.169 -0.4991 179.3205 -0.0679 -179.866 179.26 -0.5382 0.4011 -179.8131 -179.7396 0.0462 -0.1563 -179.9455 -179.9734 0.2374 0.1868 179.9682 -179.7116 0.0698 -0.2486 179.9685 179.5497 -0.2332 -145.5833 28.7119 34.3233 -151.3815 176.7807 -0.8854 2.7242 -174.942 179.8368 0.1875 -2.3331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:14,13,12,11,9,8,10,16,17,6,5,7,15,18,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s6;s9s10;s8;s11s13;s1s4;s15;s16;s2s3s17;s8;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.581317 0.000000 5.211233 2.242213 0.000000 2.318614 5.347712 5.168812 0.000000 4.367699 7.384860 7.406728 2.464591 0.000000 5.324970 8.737931 8.806448 3.754414 1.419514 0.000000 2.938856 6.680153 6.602909 1.434465 1.448984 2.459415 0.000000 5.149268 7.036013 7.093245 2.898515 1.430415 2.450213 2.535011 0.000000 5.228502 9.381189 9.420589 4.251890 2.469110 1.430707 2.817717 3.765191 0.000000 2.811063 7.501378 7.404357 2.460920 2.458678 2.820939 1.380575 3.783772 2.428794 0.000000 6.695646 9.624067 9.755480 4.925959 2.461395 1.432687 3.773996 2.804958 2.487672 4.253626 0.000000 4.165746 8.838597 8.807408 3.757213 2.832292 2.429440 2.427514 4.261894 1.371229 1.420612 3.738014 0.000000 6.508437 8.088490 8.217273 4.271138 2.440161 2.817733 3.782764 1.372718 4.248439 4.898617 2.423063 5.079436 0.000000 7.188262 9.344795 9.503134 5.128954 2.828161 2.437177 4.276274 2.425932 3.741716 5.091463 1.371592 4.866336 1.424400 0.000000 1.212437 4.815327 4.457387 1.405176 3.800237 4.983741 2.529479 4.296598 5.217606 2.988849 6.245077 4.408575 5.668973 6.525081 0.000000 2.384783 3.579171 2.955225 2.425176 4.861822 6.179031 3.808669 4.977021 6.598012 4.468683 7.315105 5.882202 6.296127 7.365074 1.503020 0.000000 3.346747 2.331019 2.443852 3.144323 5.414786 6.762081 4.518522 5.334253 7.287629 5.278348 7.802414 6.658262 6.572366 7.724535 2.491425 1.332415 0.000000 4.652228 1.375316 1.208140 4.510741 6.724576 8.108721 5.920595 6.454610 8.712718 6.726276 9.068714 8.113302 7.599968 8.852885 3.855644 2.446984 1.481247 0.000000 4.872679 6.086368 6.097451 2.556416 2.181893 3.437142 2.772866 1.090538 4.645713 4.144273 3.895459 4.911070 2.134818 3.415378 3.847112 4.232611 4.489994 5.494625 0.000000 6.232958 10.440509 10.508788 5.340039 3.445043 2.174835 3.905957 4.623380 1.088267 3.422417 2.698948 2.145266 4.866060 4.065764 6.287776 7.681653 8.366034 9.794934 5.581559 0.000000 2.094347 7.300597 7.129448 2.723344 3.463568 3.916325 2.163703 4.693112 3.404301 1.095883 5.348971 2.169227 5.891451 6.169562 2.693291 4.184077 5.059176 6.485345 4.879706 4.306499 0.000000 7.487171 10.656135 10.805751 5.882264 3.438883 2.174138 4.631735 3.894534 2.694535 4.868405 1.089639 4.060401 3.419945 2.145263 7.149988 8.296194 8.811182 10.108245 4.985056 2.446707 5.940042 0.000000 4.552423 9.544039 9.495872 4.619743 3.922897 3.428042 3.399484 5.352719 2.146683 2.161341 4.631215 1.090910 6.147954 5.843714 5.040654 6.542636 7.353794 8.812374 5.983111 2.492659 2.458765 4.771366 0.000000 3.206498 4.985781 4.840493 1.026866 2.571621 3.983377 2.094049 2.451239 4.772526 3.346882 4.931594 4.521178 3.774873 4.853418 2.098607 2.527142 2.997005 4.202413 1.780742 5.840683 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H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85923 0.97355 0.83878 1.31040 1.06969 1.03285 0.41910 0.18894 0.36419 1.13231 0.85943 0.95102 0.87856 1.09975 1.21177 1.15258 0.32299 0.45903 0.36037 1.13245 0.85923 0.97545 0.82592 1.17718 1.07355 1.16011 0.35369 0.36180 0.28871 1.15918 0.83107 0.82413 0.75670 0.96948 0.99338 1.14442 0.13357 0.18877 0.47318 1.17427 0.81377 0.74840 0.47790 0.91742 0.91351 0.80338 -0.12246 -0.08271 0.20766 1.17433 0.81381 0.75707 0.43014 0.91550 0.92911 0.77759 -0.33212 -0.08297 0.19101 1.17435 0.81392 0.76262 0.31116 0.80857 0.95189 0.82353 -0.08911 -0.10597 0.19736 1.17432 0.81401 0.75016 0.51326 0.93297 0.91797 0.78756 0.15243 0.02625 0.25505 1.17433 0.81401 0.75236 0.53419 0.94540 0.91325 0.77754 0.20869 0.09843 0.24515 1.17431 0.81406 0.74929 0.56178 0.94437 0.92773 0.77297 0.08034 0.10849 0.23266 1.17436 0.81397 0.75471 0.53865 0.93355 0.93145 0.76193 0.16845 0.10928 0.23731 1.17437 0.81407 0.75316 0.53731 0.91843 0.94803 0.75836 -0.02786 0.13729 0.23248 1.17437 0.81409 0.75343 0.53212 0.91420 0.94532 0.76386 0.00073 0.15449 0.22825 1.17437 0.81413 0.75450 0.51879 0.92059 0.93862 0.76635 0.07125 0.04399 0.23797 1.17444 0.81403 0.79031 0.25184 0.89213 0.87561 0.75913 0.08477 0.05903 0.15000 1.17442 0.81391 0.76091 0.54323 0.88107 0.75602 0.96545 0.11339 0.17161 0.10524 1.17439 0.81408 0.76153 0.49146 0.85736 0.80404 0.96355 0.11854 0.18893 0.09548 1.17457 0.81400 0.81117 0.18342 0.88197 0.78810 0.81045 0.13391 0.15273 0.07228 0.52546 0.28562 0.51908 0.23800 0.50353 0.18981 0.51858 0.23632 0.51779 0.24854 0.49260 0.18949 0.51869 0.24642 0.51848 0.24643 0.50390 0.21817 0.50661 0.21477 0.46976 0.14756 -1.7930 2.8540 1.6697 3.7614 -93.4344 -100.6292 -109.3666 6.0112 7.5674 2.2309 7.7090 0.5142 -8.2232 6.0112 7.5674 2.2309 -27.1684 33.8180 16.7874 -29.6957 27.4709 83.3284 6.7854 1.6250 21.7916 10.2102 -5709.1186 -1410.5626 -334.8211 64.2598 476.7962 -51.2289 -130.4369 86.4966 -159.6986 -1218.1174 -1236.0013 -334.0212 101.3214 71.8329 -43.6857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:14,13,12,11,9,8,10,16,17,6,5,7,15,18,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s6;s9s10;s8;s11s13;s1s4;s15;s16;s2s3s17;s8;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.944076 0.000000 5.160500 2.331954 0.000000 2.365063 5.164917 5.222853 0.000000 4.442349 6.940120 7.465435 2.460737 0.000000 5.432962 8.346691 8.890762 3.777394 1.449938 0.000000 3.014793 6.469518 6.641559 1.420993 1.453027 2.490998 0.000000 5.220886 6.360773 7.182911 2.915283 1.435669 2.473130 2.548451 0.000000 5.345266 9.173116 9.489711 4.272004 2.495751 1.433480 2.851333 3.788973 0.000000 2.906974 7.514708 7.443777 2.469624 2.481689 2.851749 1.405913 3.817279 2.455222 0.000000 6.799940 9.075670 9.848934 4.949423 2.489003 1.434266 3.803297 2.825449 2.493552 4.286008 0.000000 4.267833 8.806494 8.851659 3.766852 2.858087 2.451772 2.453392 4.292438 1.394618 1.424936 3.764889 0.000000 6.606509 7.298943 8.337096 4.312866 2.471515 2.846153 3.821073 1.397893 4.279606 4.952508 2.441001 5.126645 0.000000 7.300769 8.630416 9.617963 5.170173 2.869058 2.466029 4.321127 2.452473 3.773844 5.147599 1.395247 4.917658 1.428504 0.000000 1.270679 4.915026 4.439065 1.395858 3.803156 5.024088 2.540338 4.295329 5.273065 3.038914 6.277605 4.461736 5.692527 6.561287 0.000000 2.398725 3.648647 2.943620 2.442208 4.866977 6.218031 3.820818 4.982119 6.647098 4.511810 7.346541 5.927500 6.322881 7.400197 1.496859 0.000000 3.609191 2.369423 2.453314 2.974997 5.121109 6.532738 4.358492 4.913579 7.171267 5.284440 7.495636 6.641285 6.132487 7.337725 2.547630 1.364313 0.000000 4.822128 1.405253 1.253382 4.433176 6.532356 7.960402 5.828289 6.171336 8.644906 6.748788 8.854629 8.117142 7.288752 8.575772 3.894961 2.475025 1.482473 0.000000 4.976584 5.355389 6.214835 2.626543 2.215477 3.484213 2.829615 1.097427 4.701947 4.224130 3.921647 4.981276 2.134971 3.427647 3.879786 4.267364 4.039202 5.198689 0.000000 6.355990 10.232506 10.584658 5.367745 3.482714 2.185883 3.947136 4.657106 1.095809 3.452151 2.712824 2.170561 4.903746 4.104090 6.351570 7.738374 8.258858 9.732285 5.642551 0.000000 2.168106 7.468192 7.120907 2.699542 3.466651 3.942612 2.160140 4.703101 3.441306 1.090869 5.376872 2.191426 5.926552 6.214050 2.725152 4.204270 5.159031 6.562742 4.933866 4.351795 0.000000 7.602010 10.144737 10.902229 5.911430 3.474121 2.180036 4.668861 3.921790 2.702143 4.904720 1.096388 4.091273 3.440929 2.167054 7.194151 8.337055 8.536317 9.914928 5.018010 2.457969 5.977997 0.000000 4.667479 9.639275 9.542014 4.639957 3.952976 3.448115 3.433881 5.387459 2.164221 2.173675 4.654534 1.095041 6.196273 5.893147 5.114716 6.606406 7.422170 8.880637 6.060584 2.507959 2.504808 4.795857 0.000000 3.223968 4.540285 4.899391 1.020957 2.573577 4.014414 2.082415 2.478185 4.797246 3.357232 4.966059 4.534733 3.828460 4.904664 2.049402 2.504401 2.606969 3.988942 1.858918 5.874598 3.706207 6.009182 5.489296 0.000000 7.309936 7.166171 8.379583 4.960986 3.460577 3.941374 4.708046 2.162804 5.374809 5.930445 3.430418 6.197418 1.095237 2.189459 6.285969 6.696721 6.326669 7.318759 2.443817 5.980894 6.855584 4.343799 7.274453 4.294121 0.000000 8.392874 9.418549 10.522924 6.239464 3.964016 3.460237 5.416136 3.439697 4.659016 6.215697 2.167448 5.890851 2.190028 1.095016 7.633115 8.419549 8.283803 9.461991 4.317603 4.803516 7.289746 2.505947 6.815558 5.915722 2.517095 0.000000 2.643029 4.040949 2.642743 3.360838 5.797774 7.112363 4.673267 5.961944 7.442090 5.191462 8.280709 6.612258 7.302443 8.371166 2.194618 1.097163 2.128237 2.677750 5.243782 8.521271 4.714923 9.251476 7.188519 3.506765 7.664323 9.394293 0.000000 4.009637 2.471404 3.366754 2.810706 4.582100 5.969811 4.040357 4.250707 6.720626 5.095130 6.826194 6.351079 5.388522 6.594476 2.856698 2.168759 1.095970 2.195714 3.397179 7.782162 5.157004 7.870003 7.205442 2.261285 5.555763 7.504288 3.124707 0.000000 6.745898 0.995324 2.409975 6.108135 7.914093 9.326976 7.435969 7.299194 10.158546 8.465075 10.037833 9.774566 8.196905 9.550626 5.773183 4.418725 3.237105 1.971996 6.271030 11.220938 8.375415 11.111750 10.593356 5.489896 7.997664 10.309160 4.628153 3.458375 0.000000 0.7432405 0.2002657 0.1605756 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7360 LenP2D= 24269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.05D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -819.119620134018 -819.210741495223 -0.091121361205 -819.266454624298 -0.055713129074 -818.704825557209 0.561629067089 -819.430963680683 -0.726138123474 -819.456911177160 -0.025947496477 -819.472220928439 -0.015309751279 -819.475162180983 -0.002941252544 -819.475322274748 -0.000160093765 -819.475349641821 -0.000027367073 -819.475352692544 -0.000003050723 -819.475329706055 0.000022986489 -819.475329758203 -0.000000052148 -819.475329901045 -0.000000142842 -819.475329974047 -0.000000073003 -819.475329998150 -0.000000024103 -819.475329998588 -0.000000000438 -819.475329998647 -0.000000000058 -819.475329998654 -0.000000000007 -819.475329999 19 8.163978193814e+02 -4.225873132311e+03 1.433183097558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.05428965e-01 1.12286615e+00 6.56926254e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002870905 -0.073966969 -0.013513448 0.006219558 0.003584884 0.032193563 0.025986928 0.014103455 -0.066442070 -0.007042543 -0.002447338 0.001895032 0.014222143 0.000501460 -0.002089119 -0.016299734 -0.004758642 0.001748898 0.013573061 0.018947878 0.000680493 0.013068013 -0.012548902 -0.003565609 -0.012360290 0.009817372 0.003153984 0.000441422 -0.023292013 -0.003233387 -0.002058122 -0.015765284 -0.001835855 0.008136272 -0.011274324 -0.002933120 -0.009498058 0.013218776 0.003218477 0.000120504 0.017182531 0.002312207 -0.005726603 0.074791621 0.013892247 -0.016757189 -0.009755205 -0.024176069 0.013348895 0.011053687 0.017731034 -0.022264897 -0.012680848 0.042159510 0.002142465 0.005793483 0.000405465 -0.005012698 -0.001278829 0.000581441 -0.001671092 0.005277736 0.001152430 -0.004127308 -0.001510168 0.000395469 -0.001226293 -0.002568145 -0.000149944 0.004680673 -0.006836771 -0.001524429 0.002037301 0.003976902 0.000236213 -0.003443607 0.002125053 0.000782350 0.005419967 0.001145153 0.002749969 -0.001283827 -0.001094555 -0.002121694 -0.003495843 -0.001741998 -0.003704041 0.074791621 0.017107960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -819.492201718939 -819.492431668083 -0.000229949145 -819.492430121483 0.000001546600 -819.492432446969 -0.000002325486 -819.492489665647 -0.000057218678 -819.492485638214 0.000004027433 -819.492490217651 -0.000004579437 -819.492490280899 -0.000000063248 -819.492490323466 -0.000000042568 -819.492490327899 -0.000000004432 -819.492490328163 -0.000000000264 -819.492490328192 -0.000000000030 -819.492490328168 0.000000000025 -819.492490328 13 8.155598844506e+02 -4.212918019838e+03 1.427094907311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85915 0.97591 0.86629 1.31565 1.03137 1.02129 0.44036 0.23246 0.36678 1.13238 0.85936 0.95516 0.89248 1.12467 1.14466 1.17079 0.34539 0.38888 0.41399 1.13255 0.85914 0.97936 0.85122 1.13641 1.13978 1.09380 0.29768 0.40577 0.33559 1.15914 0.83110 0.82334 0.75178 0.97721 1.00797 1.13592 0.13129 0.19363 0.44771 1.17431 0.81380 0.74653 0.50380 0.90822 0.90498 0.80234 -0.13750 -0.07906 0.20540 1.17436 0.81383 0.75638 0.44503 0.90462 0.92242 0.77875 -0.33256 -0.07991 0.18584 1.17436 0.81396 0.76156 0.32605 0.80569 0.94626 0.82389 -0.10017 -0.10058 0.19220 1.17435 0.81403 0.74878 0.53713 0.92425 0.90949 0.78692 0.16257 0.02007 0.25542 1.17437 0.81403 0.75183 0.55680 0.93817 0.90511 0.77424 0.20123 0.10155 0.24431 1.17434 0.81406 0.75134 0.56749 0.93896 0.91717 0.77132 0.08605 0.12473 0.23016 1.17439 0.81400 0.75387 0.55730 0.93038 0.91829 0.76174 0.16846 0.10790 0.23614 1.17440 0.81410 0.75354 0.54482 0.91089 0.93865 0.75911 -0.02194 0.13121 0.23045 1.17441 0.81411 0.75382 0.54124 0.90759 0.93435 0.76215 0.00634 0.15095 0.22865 1.17441 0.81415 0.75458 0.52977 0.91548 0.92662 0.76580 0.06282 0.05985 0.23809 1.17450 0.81414 0.79095 0.23906 0.88303 0.85287 0.76522 0.07458 0.05863 0.16052 1.17448 0.81394 0.76440 0.57363 0.91371 0.80172 0.86270 0.12457 0.11143 0.11372 1.17440 0.81409 0.75994 0.51461 0.87985 0.83975 0.89163 0.12104 0.14710 0.13723 1.17465 0.81400 0.80896 0.22484 0.90561 0.76541 0.76792 0.12205 0.13669 0.10376 0.52118 0.28816 0.51530 0.24352 0.50505 0.18461 0.51550 0.24255 0.51531 0.25269 0.49735 0.18194 0.51577 0.25260 0.51546 0.25098 0.50282 0.21381 0.50942 0.23170 0.47218 0.14291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.241804 -0.427758 -0.231314 -0.459071 0.157192 0.431248 0.356782 -0.333008 -0.461630 -0.375613 -0.422453 -0.235233 -0.273621 -0.241571 0.186507 -0.254302 -0.279646 0.176111 0.190653 0.241182 0.310340 0.241953 0.232003 0.320718 0.231623 0.233554 0.283367 0.258877 0.384913 0.00000 -9.72278098e-01 1.43284717e+00 8.10836347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4713 3.6419 2.0609 4.8599 -97.9255 -99.9995 -110.4535 10.7602 6.9271 0.3605 4.8673 2.7934 -7.6607 10.7602 6.9271 0.3605 -91.3682 47.8271 23.0409 -17.8562 51.4644 77.7525 9.2001 8.8502 23.4728 -2.0995 -6002.2453 -1531.8093 -369.1508 178.8046 444.5581 -26.1690 -220.8326 124.5886 -256.4922 -1099.3509 -1152.1744 -359.8476 38.1192 71.3843 -41.2212 0 -819.4924903 4.409E-9 3.593E-5 3.6187302,2.0767959,-5.6955261,7.999953,5.1501147,0.267995 C01 [X(C14H11N1O3)] -0.9722781 1.4328472 0.8108363 @ 0.000045360 0.000006579 0.000030066 0.000024600 -0.000010821 -0.000008913 -0.000006230 0.000046856 0.000077071 0.000042670 -0.000055803 -0.000010290 0.000013051 0.000020498 -0.000030135 -0.000039563 -0.000012039 0.000005259 -0.000048688 0.000054238 0.000009421 0.000017324 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AuxInfo=1/0/N:14,13,12,11,9,8,10,16,17,6,5,7,15,18,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s6;s9s10;s8;s11s13;s1s4;s15;s16;s2s3s17;s8;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000229928 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:14,13,12,11,9,8,10,16,17,6,5,7,15,18,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s6;s9s10;s8;s11s13;s1s4;s15;s16;s2s3s17;s8;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28025.inp" -scrdir="/scratch/" chk=000229928-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229928 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000046 0.053995 0.020726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.803774e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.7707190444 202 476 202 63 63 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:14,13,12,11,9,8,10,16,17,6,5,7,15,18,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s6;s9s10;s8;s11s13;s1s4;s15;s16;s2s3s17;s8;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.944076 0.000000 5.160500 2.331954 0.000000 2.365063 5.164917 5.222853 0.000000 4.442349 6.940120 7.465434 2.460736 0.000000 5.432962 8.346691 8.890761 3.777393 1.449938 0.000000 3.014793 6.469518 6.641559 1.420993 1.453026 2.490997 0.000000 5.220887 6.360773 7.182911 2.915283 1.435669 2.473130 2.548451 0.000000 5.345265 9.173116 9.489710 4.272003 2.495751 1.433480 2.851333 3.788973 0.000000 2.906974 7.514708 7.443776 2.469623 2.481689 2.851749 1.405913 3.817279 2.455222 0.000000 6.799940 9.075670 9.848935 4.949423 2.489003 1.434266 3.803297 2.825450 2.493551 4.286008 0.000000 4.267832 8.806494 8.851659 3.766852 2.858088 2.451772 2.453392 4.292438 1.394618 1.424936 3.764889 0.000000 6.606509 7.298944 8.337097 4.312866 2.471515 2.846152 3.821072 1.397893 4.279605 4.952508 2.441001 5.126645 0.000000 7.300770 8.630417 9.617964 5.170173 2.869058 2.466029 4.321127 2.452474 3.773844 5.147599 1.395247 4.917659 1.428504 0.000000 1.270679 4.915026 4.439065 1.395859 3.803156 5.024087 2.540338 4.295329 5.273065 3.038914 6.277606 4.461736 5.692527 6.561287 0.000000 2.398725 3.648646 2.943619 2.442209 4.866977 6.218031 3.820818 4.982119 6.647098 4.511810 7.346542 5.927500 6.322882 7.400198 1.496859 0.000000 3.609191 2.369423 2.453313 2.974997 5.121109 6.532738 4.358493 4.913579 7.171267 5.284440 7.495637 6.641285 6.132488 7.337726 2.547630 1.364312 0.000000 4.822128 1.405254 1.253382 4.433177 6.532356 7.960402 5.828289 6.171336 8.644906 6.748788 8.854630 8.117142 7.288753 8.575773 3.894960 2.475025 1.482473 0.000000 4.976584 5.355390 6.214835 2.626543 2.215476 3.484212 2.829615 1.097426 4.701947 4.224130 3.921648 4.981277 2.134972 3.427648 3.879786 4.267365 4.039203 5.198689 0.000000 6.355990 10.232506 10.584658 5.367745 3.482715 2.185884 3.947136 4.657107 1.095809 3.452151 2.712824 2.170561 4.903746 4.104090 6.351570 7.738375 8.258858 9.732285 5.642551 0.000000 2.168106 7.468193 7.120906 2.699542 3.466652 3.942612 2.160140 4.703101 3.441307 1.090870 5.376872 2.191426 5.926553 6.214051 2.725152 4.204270 5.159031 6.562742 4.933866 4.351796 0.000000 7.602010 10.144737 10.902229 5.911429 3.474121 2.180036 4.668861 3.921790 2.702143 4.904720 1.096387 4.091273 3.440928 2.167053 7.194151 8.337055 8.536317 9.914928 5.018009 2.457969 5.977997 0.000000 4.667479 9.639275 9.542014 4.639957 3.952977 3.448115 3.433881 5.387459 2.164221 2.173675 4.654534 1.095040 6.196273 5.893147 5.114716 6.606406 7.422170 8.880637 6.060584 2.507959 2.504808 4.795857 0.000000 3.223968 4.540286 4.899391 1.020956 2.573577 4.014414 2.082415 2.478186 4.797246 3.357232 4.966059 4.534733 3.828460 4.904664 2.049402 2.504401 2.606969 3.988942 1.858918 5.874599 3.706207 6.009182 5.489296 0.000000 7.309936 7.166171 8.379583 4.960986 3.460577 3.941374 4.708046 2.162804 5.374809 5.930445 3.430419 6.197419 1.095237 2.189460 6.285968 6.696721 6.326669 7.318758 2.443817 5.980895 6.855584 4.343800 7.274453 4.294121 0.000000 8.392874 9.418550 10.522925 6.239464 3.964016 3.460236 5.416136 3.439697 4.659016 6.215697 2.167447 5.890851 2.190028 1.095016 7.633115 8.419550 8.283804 9.461991 4.317604 4.803516 7.289747 2.505946 6.815557 5.915723 2.517096 0.000000 2.643029 4.040949 2.642743 3.360838 5.797773 7.112363 4.673267 5.961944 7.442090 5.191461 8.280709 6.612258 7.302443 8.371167 2.194617 1.097163 2.128237 2.677750 5.243782 8.521271 4.714922 9.251476 7.188519 3.506765 7.664323 9.394293 0.000000 4.009637 2.471403 3.366753 2.810706 4.582099 5.969811 4.040357 4.250707 6.720626 5.095130 6.826194 6.351079 5.388523 6.594477 2.856698 2.168759 1.095970 2.195714 3.397179 7.782162 5.157005 7.870003 7.205442 2.261285 5.555763 7.504289 3.124706 0.000000 6.745898 0.995324 2.409975 6.108136 7.914093 9.326976 7.435970 7.299195 10.158547 8.465075 10.037834 9.774566 8.196906 9.550627 5.773184 4.418725 3.237106 1.971997 6.271030 11.220939 8.375415 11.111750 10.593356 5.489896 7.997664 10.309161 4.628153 3.458375 0.000000 C14H11NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:14,13,12,11,9,8,10,16,17,6,5,7,15,18,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s6;s7;s6;s9s10;s8;s11s13;s1s4;s15;s16;s2s3s17;s8;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7432405 0.2002657 0.1605756 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= 8515 NPrTT= 44367 LenC2= 7360 LenP2D= 24269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.05D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -819.138976094554 -819.190398260095 -0.051422165541 -819.191772267220 -0.001374007125 -818.606038003245 0.585734263975 -819.451139882078 -0.845101878834 -819.447119846926 0.004020035153 -819.453310782588 -0.006190935663 -819.492273183509 -0.038962400921 -819.492432810836 -0.000159627327 -819.492490190830 -0.000057379994 -819.492500365780 -0.000010174950 -819.492455265413 0.000045100367 -819.492453569383 0.000001696030 -819.492455617681 -0.000002048298 -819.492455621665 -0.000000003984 -819.492455658443 -0.000000036778 -819.492455665416 -0.000000006973 -819.492455666020 -0.000000000604 -819.492455666037 -0.000000000017 -819.492455666021 0.000000000015 -819.492455666 20 8.155601270951e+02 -4.212918497419e+03 1.427095195614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388122. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 1.02D+03 2.36D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 2.10D+02 3.72D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 1.06D+00 1.00D-01. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 5.05D-04 2.29D-03. 72 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 1.25D-07 3.06D-05. 15 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 1.57D-11 3.34D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 2.33D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.817 -0.623 213.513 -9.242 -0.164 75.429 539.678 -8.309 506.537 -33.077 5.877 126.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1631.500S Fri Jan 5 01:00:50 2018 -18.82497 -18.77942 -18.75759 -14.06286 -10.05399 -10.02742 -9.96898 -9.95340 -9.95268 -9.93700 -9.93062 -9.92741 -9.92308 -9.91995 -9.91951 -9.91566 -9.91367 -9.91027 -1.02861 -0.96927 -0.94931 -0.88439 -0.80514 -0.76426 -0.75325 -0.71485 -0.68599 -0.67335 -0.64626 -0.59697 -0.57912 -0.57145 -0.54734 -0.52862 -0.51004 -0.48278 -0.47082 -0.45148 -0.44929 -0.43753 -0.42488 -0.41219 -0.40514 -0.40172 -0.39938 -0.38568 -0.37566 -0.36977 -0.36448 -0.35819 -0.34998 -0.34440 -0.31362 -0.31351 -0.31022 -0.29312 -0.28884 -0.27385 -0.24997 -0.24650 -0.23508 -0.22335 -0.19647 -0.12845 -0.08210 -0.05376 -0.04045 -0.00921 0.01589 0.02914 0.03121 0.04187 0.09605 0.10107 0.10319 0.10817 0.12013 0.12230 0.12553 0.13229 0.14006 0.14642 0.16813 0.17200 0.17322 0.18601 0.19828 0.21237 0.21682 0.22819 0.23183 0.24143 0.24227 0.25188 0.26302 0.26605 0.26899 0.27257 0.28784 0.29012 0.29910 0.31302 0.31798 0.32792 0.33181 0.34036 0.34343 0.34466 0.35337 0.35901 0.36452 0.36983 0.37293 0.37567 0.37915 0.38474 0.39126 0.39849 0.40726 0.40905 0.41218 0.41832 0.42330 0.44182 0.45174 0.45732 0.46817 0.47987 0.48266 0.49872 0.52614 0.54903 0.55628 0.56013 0.57110 0.58266 0.59087 0.60792 0.62286 0.62972 0.63173 0.63749 0.66936 0.68384 0.70076 0.73226 0.73809 0.74686 0.76423 0.76915 0.78419 0.78834 0.80515 0.82618 0.85959 0.88151 0.90054 0.90618 0.92449 0.93867 0.95667 0.96674 0.99040 0.99654 1.00708 1.03419 1.03915 1.05291 1.09569 1.13824 1.18015 1.18447 1.19696 1.23870 1.26108 1.29632 1.31973 1.34344 1.39090 1.44737 1.46074 1.54560 1.68490 1.69523 22.23922 22.30788 22.43154 22.46773 22.53399 22.55712 22.56374 22.60928 22.64767 22.67162 22.67775 22.70588 22.75401 22.77782 31.48566 41.43828 41.51799 41.53642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.241812 -0.427752 -0.231313 -0.459064 0.157040 0.431340 0.356792 -0.332997 -0.461663 -0.375506 -0.422453 -0.235209 -0.273626 -0.241573 0.186551 -0.254332 -0.279661 0.176099 0.190628 0.241182 0.310351 0.241956 0.231992 0.320708 0.231609 0.233540 0.283375 0.258884 0.384916 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.241812 -0.042836 -0.231313 -0.138357 0.157040 0.431340 0.356792 -0.142368 -0.220482 -0.065155 -0.180497 -0.003217 -0.042017 -0.008033 0.186551 0.029043 -0.020777 0.176099 0.00000 -8.99441229e-01 1.66874803e+00 2.49293707e-01 2.92817467e+02 -6.23449093e-01 2.13512977e+02 -9.24169613e+00 -1.63706644e-01 7.54287781e+01 -6.6187 -0.0003 0.0002 0.0006 2.5450 3.5599 21.6109 39.5007 48.5704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5850 39.4856 48.5696 69.3037 103.7284 145.4637 164.2348 173.5887 178.1311 201.2498 261.1983 286.5112 376.4729 415.5585 427.6815 435.8102 471.2271 508.9942 510.5449 539.0950 555.0236 582.9581 596.7175 628.1662 642.7960 658.2610 668.6462 724.4963 739.0395 780.1422 783.2995 787.8990 809.6238 854.9776 869.5564 890.0002 923.7817 930.8256 943.3986 953.4883 988.1151 993.8516 996.4838 1030.9234 1048.5911 1062.7560 1094.3799 1154.4736 1184.0410 1192.5162 1218.0007 1223.5042 1237.0155 1263.1107 1276.8654 1283.5753 1327.6292 1362.9370 1408.2807 1417.3138 1442.2112 1454.3748 1488.4816 1532.3959 1583.0872 1588.1815 1598.9448 1634.5757 1636.4524 1648.6599 3104.6716 3127.4807 3132.1459 3143.5412 3144.5897 3149.6296 3156.9819 3165.3575 3196.2730 3524.7091 3547.0494 5.8683 6.8106 8.1234 6.5043 4.2431 3.7917 4.8947 3.7559 4.1094 6.3614 8.0335 4.0057 6.4164 3.3344 4.1109 5.9313 3.3541 5.3583 5.4096 4.2073 2.3496 1.8720 4.7641 1.5399 2.6044 2.7489 4.4615 7.6767 1.3120 5.5776 2.1500 5.1354 1.4130 4.3349 1.8955 2.3669 6.8600 1.3505 4.2180 1.4292 1.3428 1.1277 1.3607 3.0470 2.2102 2.2697 2.2212 1.4130 1.1106 1.3189 1.9400 1.4417 1.9449 1.3970 1.7178 2.5926 2.1168 2.4767 2.5567 6.1931 2.6678 2.2874 2.3799 3.0455 5.7506 7.5622 4.6281 6.1987 7.1873 6.4840 1.0872 1.0876 1.0873 1.0978 1.0935 1.0863 1.0967 1.1003 1.0946 1.0642 1.0752 0.0016 0.0063 0.0113 0.0184 0.0269 0.0473 0.0778 0.0667 0.0768 0.1518 0.3229 0.1937 0.5358 0.3393 0.4430 0.6637 0.4388 0.8179 0.8308 0.7204 0.4265 0.3748 0.9995 0.3580 0.6340 0.7018 1.1752 2.3741 0.4222 2.0001 0.7772 1.8783 0.5457 1.8670 0.8445 1.1046 3.4491 0.6894 2.2118 0.7656 0.7725 0.6563 0.7961 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