Gaussian 09 GINC-KIMIK2020 CBGUSER 000263249 EM64L-G09RevD.01 6-Mar-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 198.15589999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,4,5,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s4;s5;s6;s6;s8;s9s12;s10;s11;s14s15;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16112.inp" -scrdir="/scratch/" chk=000263249.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263249 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 7 3 7 18 4 6 17 5 8 7 9 10 11 12 19 13 20 14 21 15 22 13 23 24 16 25 16 26 27 1.2106 1.4976 1.413 1.008 1.5241 1.5127 1.1237 1.4179 1.384 1.4961 1.3848 1.4016 1.4025 1.4082 1.0874 1.4072 1.0907 1.3982 1.0888 1.397 1.0906 1.3958 1.0906 1.0894 1.3982 1.089 1.399 1.0893 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 7 2 2 2 4 4 6 3 3 5 4 4 7 3 3 10 1 1 2 4 4 12 5 5 13 6 6 14 6 6 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 2 2 2 3 3 3 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 16 16 16 7 18 18 4 6 17 6 17 17 5 8 8 7 9 9 10 11 11 2 5 5 12 19 19 13 20 20 14 21 21 15 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 113.0112 120.8271 124.4158 102.1156 112.003 108.4077 113.1928 109.858 110.8632 109.6493 129.4819 120.8637 109.4075 121.2316 129.3602 119.5537 120.5893 119.857 123.5048 130.8109 105.6759 117.9286 121.4222 120.6478 117.9745 120.8186 121.2069 119.9358 120.432 119.6322 119.9927 119.8793 120.128 121.226 119.0888 119.6852 120.7754 119.346 119.8787 120.17 119.8298 120.0002 120.1312 119.8595 120.0093 119.9132 120.0648 120.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 7 18 18 18 3 3 18 18 2 2 6 6 17 17 2 2 4 4 17 17 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 11 11 3 3 10 10 4 4 19 19 5 5 20 20 6 6 21 21 6 6 22 22 8 8 23 23 10 10 25 25 11 11 26 26 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 4 6 17 4 6 17 1 5 1 5 5 8 5 8 5 8 10 11 10 11 10 11 7 9 7 9 12 19 12 19 1 2 1 2 13 20 13 20 14 21 14 21 15 22 15 22 13 23 13 23 12 24 12 24 16 25 16 25 16 26 16 26 9 24 9 24 15 27 15 27 14 27 14 27 -3.2117 118.2002 -119.163 -168.8004 -47.3885 75.2483 -176.9911 3.9608 -12.0057 168.9462 1.1089 -178.0613 -119.4788 61.3511 116.0016 -63.1686 120.6414 -59.2946 -124.5614 55.5027 -0.5897 179.4743 1.1691 -179.1136 -179.5771 0.1402 179.0298 -1.3941 -0.0597 179.5164 177.9435 -3.1053 -1.7439 177.2073 -0.0943 179.8881 179.5608 -0.4568 179.9831 -0.0727 -0.0805 179.8637 179.9204 -0.1307 -0.0153 179.9335 -0.0606 179.9037 -179.6402 0.3241 -0.0261 179.9653 179.9916 -0.0171 0.1187 -179.973 -179.8259 0.0824 0.0733 -179.9371 -179.8754 0.1142 0.1054 -179.8859 -179.8587 0.15 -0.0608 179.9003 -179.969 -0.0078 -0.0354 -179.9966 179.975 0.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6515 LenP2D= 22385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.09D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00516 0.00708 0.01261 0.01382 0.01458 0.01706 0.02028 0.02036 0.02074 0.02076 0.02087 0.02093 0.02105 0.02108 0.02112 0.02113 0.02117 0.02139 0.02171 0.02186 0.03797 0.05307 0.05478 0.07127 0.13239 0.15372 0.15949 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16014 0.16040 0.21908 0.21994 0.22002 0.22120 0.22718 0.23614 0.24343 0.24655 0.24827 0.26016 0.29119 0.30290 0.31209 0.31873 0.32523 0.34735 0.34747 0.34767 0.34888 0.34902 0.34935 0.34965 0.35008 0.35161 0.38529 0.40453 0.41659 0.41691 0.41728 0.43576 0.45355 0.45448 0.45825 0.45862 0.46763 0.47016 0.47198 0.50042 0.83905 RFO step: Lambda=-4.31359607D-08. 1 2 0.00045041 0.00000018 0.00000030 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.38481 2.79609 2.64920 1.92690 2.89942 2.89341 2.09996 2.67092 2.65627 2.83305 2.65942 2.67420 2.67955 2.67856 2.07036 2.67245 2.06922 2.67295 2.07450 2.66579 2.07172 2.68298 2.07081 2.07018 2.66967 2.07051 2.67627 2.07063 2.07049 2.00812 2.14230 2.13272 1.76249 1.98626 1.92015 2.00490 1.90499 1.88209 1.91603 2.26069 2.10644 1.90971 2.12375 2.24971 2.09560 2.10636 2.08116 2.20350 2.25182 1.82786 2.06090 2.11661 2.10563 2.05831 2.09619 2.12869 2.10358 2.08766 2.09194 2.09997 2.08509 2.09812 2.11352 2.08604 2.08362 2.10343 2.09422 2.08553 2.09415 2.09337 2.09565 2.09826 2.09217 2.09276 2.08923 2.09710 2.09685 0.03141 2.18925 -1.97980 -3.11979 -0.96195 1.15219 3.12479 -0.02150 -0.00725 3.12964 -0.02922 3.12024 -2.17421 0.97525 1.99326 -1.14046 2.27093 -0.88244 -1.99248 1.13733 0.13569 -3.01769 0.01886 -3.12690 -3.12979 0.00763 3.12650 -0.02629 -0.00649 3.12391 3.13740 0.00069 0.00037 -3.13634 -0.00275 3.13962 3.13379 -0.00703 3.12395 -0.02147 -0.00603 3.13173 -3.12744 0.01860 0.00247 -3.13468 0.00083 3.13975 -3.12964 0.00928 -0.00294 -3.14131 3.13785 -0.00051 0.00498 3.14034 -3.13278 0.00258 0.00215 -3.13995 3.13926 -0.00283 0.00394 -3.14087 -3.13499 0.00339 -0.00032 3.13764 -3.13567 0.00229 -0.00323 -3.14118 3.13886 0.00091 0.00011 -0.00002 -0.00006 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00020 -0.00016 -0.00013 0.00000 0.00000 0.00012 -0.00001 -0.00009 0.00005 -0.00003 0.00004 0.00001 -0.00002 -0.00005 0.00000 -0.00005 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00011 -0.00007 0.00005 -0.00007 0.00011 -0.00004 0.00008 -0.00011 -0.00004 0.00006 -0.00002 -0.00002 0.00006 -0.00003 -0.00011 0.00011 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00003 -0.00004 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00044 -0.00049 -0.00060 0.00124 0.00119 0.00108 0.00048 0.00047 -0.00118 -0.00120 0.00022 0.00028 0.00029 0.00036 0.00041 0.00047 -0.00010 0.00006 -0.00012 0.00005 -0.00012 0.00004 0.00003 0.00000 -0.00002 -0.00006 0.00003 0.00004 0.00010 0.00011 -0.00031 -0.00029 -0.00027 -0.00026 -0.00001 0.00001 -0.00005 -0.00003 0.00019 0.00020 0.00003 0.00004 -0.00017 -0.00024 -0.00001 -0.00008 -0.00008 -0.00002 -0.00009 -0.00004 0.00003 0.00004 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00001 0.00000 -0.00004 -0.00006 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00005 -0.00003 0.00009 -0.00002 -0.00006 -0.00002 0.00003 -0.00007 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00005 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00007 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00003 0.00002 -0.00006 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00047 -0.00048 -0.00048 -0.00007 -0.00007 -0.00008 0.00016 0.00030 -0.00024 -0.00010 0.00047 0.00024 0.00041 0.00019 0.00044 0.00021 0.00015 0.00001 0.00018 0.00004 0.00017 0.00003 -0.00033 -0.00022 -0.00012 -0.00002 0.00017 0.00012 -0.00008 -0.00012 0.00017 0.00003 0.00006 -0.00009 0.00004 -0.00009 0.00017 0.00004 -0.00016 -0.00016 -0.00002 -0.00003 0.00013 0.00004 -0.00001 -0.00009 0.00015 -0.00004 0.00020 0.00001 0.00003 -0.00007 0.00017 0.00007 0.00007 -0.00002 0.00008 -0.00001 -0.00001 -0.00001 0.00008 0.00007 -0.00013 -0.00004 0.00006 0.00016 -0.00009 -0.00008 0.00000 0.00001 0.00006 0.00005 0.00006 0.00005 0.00020 -0.00012 -0.00018 -0.00002 0.00001 0.00017 -0.00004 0.00000 0.00003 -0.00009 0.00002 0.00004 -0.00008 -0.00007 -0.00001 -0.00007 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00007 0.00000 -0.00001 -0.00004 0.00014 -0.00009 0.00006 -0.00002 0.00008 -0.00007 0.00010 -0.00012 -0.00006 0.00010 -0.00004 -0.00004 0.00007 -0.00002 -0.00013 0.00012 0.00001 -0.00006 -0.00004 0.00011 -0.00002 0.00004 -0.00002 -0.00005 -0.00006 0.00011 0.00000 -0.00002 0.00002 -0.00002 0.00008 -0.00006 0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00091 -0.00096 -0.00108 0.00117 0.00111 0.00100 0.00064 0.00077 -0.00142 -0.00130 0.00069 0.00053 0.00071 0.00054 0.00084 0.00068 0.00004 0.00007 0.00006 0.00009 0.00004 0.00008 -0.00029 -0.00022 -0.00015 -0.00008 0.00019 0.00017 0.00002 -0.00001 -0.00014 -0.00026 -0.00021 -0.00034 0.00003 -0.00008 0.00012 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00005 -0.00020 -0.00002 -0.00017 0.00008 -0.00006 0.00011 -0.00003 0.00006 -0.00002 0.00018 0.00010 0.00005 -0.00001 0.00005 -0.00002 -0.00002 -0.00002 0.00013 0.00013 -0.00012 -0.00004 0.00002 0.00010 -0.00009 -0.00007 -0.00003 0.00000 0.00008 0.00005 0.00008 0.00005 2.38501 2.79596 2.64902 1.92688 2.89943 2.89358 2.09992 2.67091 2.65630 2.83296 2.65944 2.67423 2.67946 2.67849 2.07035 2.67238 2.06921 2.67289 2.07449 2.66582 2.07171 2.68302 2.07080 2.07017 2.66969 2.07050 2.67621 2.07063 2.07049 2.00809 2.14244 2.13264 1.76256 1.98625 1.92023 2.00483 1.90509 1.88197 1.91597 2.26079 2.10639 1.90966 2.12382 2.24969 2.09547 2.10647 2.08118 2.20344 2.25178 1.82796 2.06088 2.11664 2.10561 2.05825 2.09613 2.12880 2.10358 2.08764 2.09195 2.09995 2.08517 2.09807 2.11356 2.08604 2.08358 2.10343 2.09427 2.08548 2.09414 2.09338 2.09565 2.09828 2.09214 2.09277 2.08923 2.09709 2.09686 0.03050 2.18828 -1.98088 -3.11862 -0.96084 1.15319 3.12544 -0.02073 -0.00867 3.12834 -0.02854 3.12076 -2.17351 0.97579 1.99410 -1.13978 2.27097 -0.88237 -1.99242 1.13742 0.13573 -3.01761 0.01857 -3.12712 -3.12994 0.00756 3.12669 -0.02613 -0.00647 3.12390 3.13727 0.00042 0.00016 -3.13669 -0.00272 3.13954 3.13391 -0.00702 3.12399 -0.02143 -0.00603 3.13174 -3.12749 0.01840 0.00245 -3.13485 0.00090 3.13969 -3.12954 0.00925 -0.00288 -3.14133 3.13803 -0.00041 0.00503 3.14032 -3.13273 0.00256 0.00212 -3.13997 3.13939 -0.00270 0.00382 -3.14090 -3.13498 0.00349 -0.00041 3.13757 -3.13569 0.00229 -0.00315 -3.14113 3.13894 0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000013 0.001934 0.000450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.792116e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 7 3 7 18 4 6 17 5 8 7 9 10 11 12 19 13 20 14 21 15 22 13 23 24 16 25 16 26 27 1.262 1.4796 1.4019 1.0197 1.5343 1.5311 1.1113 1.4134 1.4056 1.4992 1.4073 1.4151 1.418 1.4174 1.0956 1.4142 1.095 1.4145 1.0978 1.4107 1.0963 1.4198 1.0958 1.0955 1.4127 1.0957 1.4162 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 7 2 2 2 4 4 6 3 3 5 4 4 7 3 3 10 1 1 2 4 4 12 5 5 13 6 6 14 6 6 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 2 2 2 3 3 3 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 16 16 16 7 18 18 4 6 17 6 17 17 5 8 8 7 9 9 10 11 11 2 5 5 12 19 19 13 20 20 14 21 21 15 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 115.057 122.7445 122.1961 100.9835 113.8046 110.0164 114.872 109.1481 107.8358 109.7805 129.5281 120.6899 109.4182 121.6822 128.8991 120.0693 120.6854 119.2419 126.2513 129.0196 104.7284 118.0808 121.2726 120.6435 117.9322 120.1027 121.9651 120.5265 119.614 119.8591 120.3194 119.4666 120.2135 121.0957 119.5215 119.3826 120.5177 119.9902 119.4919 119.9859 119.9415 120.0716 120.2212 119.8727 119.9061 119.7041 120.1548 120.1408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 7 18 18 18 3 3 18 18 2 2 6 6 17 17 2 2 4 4 17 17 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 11 11 3 3 10 10 4 4 19 19 5 5 20 20 6 6 21 21 6 6 22 22 8 8 23 23 10 10 25 25 11 11 26 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 4 6 17 4 6 17 1 5 1 5 5 8 5 8 5 8 10 11 10 11 10 11 7 9 7 9 12 19 12 19 1 2 1 2 13 20 13 20 14 21 14 21 15 22 15 22 13 23 13 23 12 24 12 24 16 25 16 25 16 26 16 26 9 24 9 24 15 27 15 27 14 27 14 1.7999 125.4347 -113.434 -178.7505 -55.1157 66.0155 179.0374 -1.2318 -0.4155 179.3152 -1.6744 178.7765 -124.5732 55.8776 114.2055 -65.3437 130.1146 -50.5604 -114.161 65.164 7.7744 -172.9006 1.0807 -179.1582 -179.3237 0.4374 179.135 -1.5064 -0.3716 178.9869 179.7599 0.0394 0.0212 -179.6993 -0.1578 179.887 179.5527 -0.4025 178.9891 -1.2302 -0.3456 179.4351 -179.1891 1.0656 0.1414 -179.6039 0.0474 179.8946 -179.3154 0.5319 -0.1685 -179.9836 179.7858 -0.0293 0.2854 179.9282 -179.4948 0.148 0.1229 -179.9057 179.8663 -0.1623 0.2255 -179.9585 -179.622 0.1941 -0.0181 179.7735 -179.6604 0.1311 -0.185 -179.9766 179.8436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,4,5,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s4;s5;s6;s6;s8;s9s12;s10;s11;s14s15;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313149 0.000000 3.579055 1.497642 0.000000 3.561714 2.350272 1.524051 0.000000 2.463974 2.318908 2.405484 1.417871 0.000000 4.544795 2.495730 1.512682 2.535113 3.505112 0.000000 1.210578 1.413029 2.427774 2.378732 1.496090 3.497123 0.000000 4.829342 3.715027 2.630700 1.384018 2.437054 3.263270 3.694032 0.000000 3.169432 3.674697 3.724904 2.442173 1.384817 4.734498 2.604585 2.845898 0.000000 5.791065 3.575797 2.518790 3.640152 4.773584 1.401625 4.755702 4.100802 5.996603 0.000000 4.601633 3.073040 2.532632 3.081199 3.731529 1.402453 3.718386 3.744614 4.788563 2.426651 0.000000 5.211144 4.674964 3.864507 2.392555 2.771087 4.553434 4.249609 1.408224 2.436917 5.476762 4.791706 0.000000 4.546689 4.662519 4.286214 2.780230 2.392925 5.151261 3.836645 2.443247 1.407189 6.278246 5.230895 1.395826 0.000000 6.845658 4.744487 3.805926 4.804566 5.903761 2.423923 5.876519 5.128135 7.066020 1.398185 2.797558 6.434758 7.282364 0.000000 5.874772 4.377705 3.814541 4.397059 5.099590 2.424298 5.074575 4.849152 6.076571 2.798578 1.396985 5.864602 6.403712 2.421420 0.000000 6.883069 5.071010 4.312988 5.113216 6.040556 2.800344 6.010262 5.446719 7.102240 2.423829 2.423010 6.605418 7.338909 1.398221 1.399019 0.000000 4.248636 2.137411 1.123716 2.179214 3.132727 2.182130 3.156449 2.999911 4.377329 2.609736 3.463267 4.277351 4.827507 4.006368 4.606331 4.823408 0.000000 2.663876 1.008041 2.192339 3.308819 3.288691 2.780961 2.150097 4.646288 4.616323 3.652292 3.303132 5.661352 5.652413 4.699142 4.432312 5.024769 2.651138 0.000000 5.720750 4.272603 2.930619 2.160356 3.431356 3.235493 4.537809 1.087393 3.933249 3.718801 3.861747 2.174097 3.427607 4.646167 4.761951 5.101611 3.075442 5.103927 0.000000 3.035100 4.199901 4.560717 3.434269 2.157525 5.584101 2.900778 3.936564 1.090680 6.895372 5.532236 3.429767 2.181790 7.951920 6.806088 7.915539 5.226049 5.043964 5.023922 0.000000 6.121702 3.819731 2.725429 3.896380 5.084434 2.166996 5.070084 4.302499 6.318384 1.088761 3.416675 5.710200 6.567998 2.155377 3.887312 3.407373 2.340671 3.893567 3.830665 7.237044 0.000000 3.924189 2.930340 2.738836 2.902547 3.161528 2.163364 3.160641 3.668891 4.078267 3.414538 1.090580 4.471053 4.645098 3.888136 2.161098 3.411925 3.826695 3.285834 4.066259 4.702576 4.318305 0.000000 6.297162 5.708780 4.774990 3.380118 3.861637 5.323528 5.338828 2.160045 3.421185 6.094681 5.548044 1.090594 2.155341 6.950736 6.478691 7.124159 5.090868 6.683485 2.492807 4.327000 6.292220 5.306889 0.000000 5.302606 5.688381 5.374264 3.869524 3.381063 6.214885 4.748924 3.426137 2.160883 7.338516 6.211860 2.156389 1.089360 8.303070 7.328820 8.300941 5.897839 6.667699 4.321677 2.506234 7.633305 5.565379 2.478609 0.000000 7.816245 5.641613 4.675313 5.710194 6.872692 3.410145 6.842918 5.942150 8.041810 2.157722 3.886596 7.267715 8.201136 1.089039 3.408691 2.159572 4.675628 5.537276 5.330833 8.953556 2.478217 4.977174 7.705263 9.219008 0.000000 6.254736 5.087018 4.688136 5.092854 5.611779 3.410958 5.585887 5.509903 6.444748 3.887909 2.157203 6.351717 6.772282 3.408898 1.089331 2.160629 5.573157 5.131224 5.509878 7.076693 4.976640 2.486736 6.934947 7.608805 4.308858 0.000000 7.873844 6.125719 5.401802 6.168260 7.080474 3.889161 7.045984 6.426413 8.097781 3.410365 3.409239 7.534776 8.289796 2.160077 2.160340 1.088818 5.890237 6.024099 6.026126 8.895357 4.305147 4.310601 7.981744 9.215039 2.488217 2.488608 0.000000 0.9553128 0.3812921 0.3199951 -9.92334 -9.91794 -9.91759 -9.91652 -9.91587 -9.91446 -9.91277 -9.91224 -9.91188 -9.91143 -9.91061 -0.97002 -0.86476 -0.79415 -0.79176 -0.71741 -0.70192 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0.90169 0.93446 0.80514 0.16670 0.12266 0.20716 1.17436 0.81398 0.75374 0.55543 0.90209 0.93609 0.78897 0.15381 0.10841 0.19345 1.17436 0.81403 0.75199 0.54987 0.91704 0.78577 0.92993 0.08210 0.23745 0.22242 1.17434 0.81398 0.75223 0.54708 0.93427 0.78336 0.91506 0.13408 0.22738 0.09049 1.17440 0.81412 0.75833 0.51030 0.88046 0.94552 0.78786 0.01957 0.14547 0.18067 1.17439 0.81414 0.75589 0.52185 0.90260 0.91637 0.80114 0.14644 -0.02151 0.21709 1.17438 0.81412 0.75555 0.51315 0.92662 0.77852 0.91753 0.10745 0.22842 0.00926 1.17438 0.81411 0.75636 0.51450 0.91147 0.77528 0.93524 -0.02606 0.21562 0.15827 1.17439 0.81414 0.75603 0.52448 0.93070 0.77657 0.91256 0.12608 0.20836 0.02349 0.50608 0.24286 0.49561 0.19145 0.51802 0.22871 0.51381 0.21827 0.51966 0.24080 0.51692 0.22995 0.51789 0.24919 0.51802 0.24652 0.51921 0.24872 0.51852 0.24806 0.51873 0.24563 -2.6554 -3.6851 -0.3053 4.5524 -85.7150 -99.4910 -86.4598 -9.9088 4.2565 0.2655 4.8402 -8.9357 4.0955 -9.9088 4.2565 0.2655 -13.9932 -45.0735 3.1703 -15.7666 -34.5143 24.4140 -12.1630 5.7534 -0.7297 -7.7404 -2954.5773 -1110.8247 -483.4468 1.1256 15.1263 -150.4871 35.4534 -45.8964 73.9069 -787.5918 -580.4925 -257.8316 18.4951 18.8850 -0.5980 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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,4,5,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s4;s5;s6;s6;s8;s9s12;s10;s11;s14s15;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377026 0.000000 3.641380 1.479626 0.000000 3.604119 2.325610 1.534309 0.000000 2.494489 2.298160 2.412372 1.413389 0.000000 4.711324 2.522385 1.531125 2.583521 3.585086 0.000000 1.261988 1.401896 2.431379 2.377846 1.499186 3.589077 0.000000 4.884233 3.712527 2.659925 1.405639 2.449794 3.295185 3.713634 0.000000 3.179506 3.675808 3.756947 2.463232 1.407303 4.839344 2.622551 2.869976 0.000000 5.994140 3.676901 2.553075 3.627543 4.812252 1.415125 4.864185 4.019725 6.038596 0.000000 4.805909 3.058731 2.563364 3.226311 3.914878 1.417955 3.855713 3.902792 5.025611 2.444095 0.000000 5.257098 4.679526 3.901629 2.420875 2.794460 4.612655 4.277087 1.417431 2.460670 5.414342 5.001522 0.000000 4.568394 4.668926 4.328587 2.812462 2.417642 5.246812 3.860704 2.470542 1.414200 6.276882 5.479006 1.419772 0.000000 7.106216 4.861901 3.857863 4.827799 5.987540 2.456969 6.030181 5.073854 7.157452 1.414462 2.826324 6.400893 7.322826 0.000000 6.131122 4.406930 3.860030 4.530509 5.288927 2.453602 5.244920 4.979977 6.322564 2.821431 1.410677 6.054274 6.649239 2.446285 0.000000 7.166980 5.159215 4.370350 5.198156 6.188103 2.839330 6.190417 5.485853 7.281692 2.448246 2.450892 6.683930 7.487915 1.412729 1.416223 0.000000 4.270705 2.133020 1.111250 2.169678 3.109105 2.149769 3.127050 3.021783 4.379682 2.590523 3.449739 4.301355 4.847827 4.002592 4.601698 4.825173 0.000000 2.695905 1.019673 2.204803 3.314471 3.280361 2.888204 2.127992 4.676852 4.623867 3.869000 3.353265 5.692728 5.674782 4.948594 4.550156 5.232879 2.629297 0.000000 5.786899 4.275173 2.961342 2.185175 3.449221 3.228017 4.561778 1.095586 3.965491 3.574270 3.965655 2.189166 3.463758 4.512358 4.827642 5.064854 3.115122 5.144441 0.000000 3.008238 4.191928 4.582897 3.450557 2.173762 5.691326 2.906214 3.964736 1.094983 6.955248 5.766848 3.464349 2.199667 8.068180 7.065335 8.118472 5.216507 5.030255 5.060257 0.000000 6.290583 3.938612 2.749968 3.823614 5.060354 2.177849 5.144043 4.140607 6.280038 1.097778 3.439051 5.552104 6.472130 2.179901 3.919187 3.441918 2.320714 4.124375 3.609776 7.218802 0.000000 4.091504 2.844762 2.762548 3.114311 3.413813 2.177582 3.287361 3.931563 4.413277 3.436220 1.096306 4.809855 5.016797 3.922622 2.179082 3.445357 3.818603 3.221380 4.270229 5.019745 4.342647 0.000000 6.346772 5.720325 4.820659 3.416416 3.890215 5.378239 5.371727 2.177310 3.446911 6.009538 5.756451 1.095826 2.177907 6.883322 6.663056 7.180164 5.130237 6.724331 2.515852 4.365531 6.105380 5.650517 0.000000 5.326567 5.704162 5.423055 3.907805 3.416907 6.318101 4.784180 3.455346 2.179184 7.337782 6.476374 2.178817 1.095490 8.344512 7.596054 8.461749 5.924211 6.696633 4.358746 2.541547 7.531139 5.959275 2.496739 0.000000 8.086020 5.782991 4.731060 5.709100 6.934573 3.447473 6.997586 5.840884 8.098430 2.179044 3.921981 7.173543 8.189756 1.095667 3.440834 2.178881 4.678459 5.820998 5.143813 9.039988 2.507879 5.018273 7.563922 9.201460 0.000000 6.519129 5.097646 4.736812 5.260476 5.841416 3.444976 5.768436 5.696610 6.754193 3.917159 2.174950 6.618246 7.097285 3.439221 1.095731 2.180299 5.574566 5.215323 5.629937 7.402302 5.014908 2.508123 7.205283 7.968018 4.346690 0.000000 8.180585 6.224126 5.466004 6.259838 7.240094 3.934988 7.241746 6.468065 8.291985 3.442235 3.443381 7.617290 8.449684 2.179765 2.182762 1.095658 5.898927 6.247748 5.987663 9.118720 4.348059 4.350458 8.038028 9.388453 2.512140 2.512692 0.000000 0.9486478 0.3671481 0.3060530 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6497 LenP2D= 22238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.943075845932 -668.914006172068 0.029069673865 -669.096161148326 -0.182154976258 -669.133027913155 -0.036866764829 -669.193470181214 -0.060442268059 -669.196926300710 -0.003456119496 -669.197347367602 -0.000421066892 -669.197431583547 -0.000084215945 -669.197437496899 -0.000005913352 -669.197343833679 0.000093663220 -669.197343730563 0.000000103116 -669.197344067943 -0.000000337381 -669.197344124287 -0.000000056343 -669.197344130585 -0.000000006298 -669.197344130837 -0.000000000252 -669.197344130878 -0.000000000042 -669.197344130887 -0.000000000009 -669.197344131 17 6.664600958227e+02 -3.544512495278e+03 1.215196817257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04472103e+00 -1.44984787e+00 -1.20117406e-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 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 0.039505498 0.063546174 0.018296261 0.005620302 -0.030527492 0.008237717 0.006085075 0.009038058 -0.010815867 0.002647531 0.019518356 -0.004914708 -0.016033953 0.001381553 -0.008528785 0.003887322 -0.002021328 -0.010192268 -0.037170526 -0.046491523 -0.021221911 -0.002433573 -0.009197718 -0.000452445 0.012064845 0.001751394 0.006631506 -0.000485433 -0.001297820 -0.004039841 0.005053411 0.002991453 0.005374788 -0.004837534 -0.013208319 -0.000952394 0.011780896 0.004309909 0.005720132 -0.009257340 -0.003983335 -0.005087842 0.001270659 0.003152738 0.009686863 -0.010347193 -0.001811475 0.003567051 -0.002910893 -0.000022492 0.008908985 -0.002880233 0.010212937 -0.002663770 -0.003797096 -0.003669015 -0.001508083 0.001765534 0.002538263 0.000721181 0.001987439 -0.000881022 -0.005304389 0.003028874 0.001269324 0.001743781 0.000895438 -0.003439829 0.000888397 0.003250243 -0.001996564 0.001934626 -0.003823125 -0.001526407 -0.002187036 -0.000617775 0.000954232 0.004189220 -0.004248393 -0.000590053 0.001968833 0.063546174 0.012938498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.205887298463 -669.206153918312 -0.000266619849 -669.206149878486 0.000004039826 -669.206155274277 -0.000005395791 -669.206213303037 -0.000058028760 -669.206212891427 0.000000411610 -669.206213599832 -0.000000708404 -669.206213641207 -0.000000041375 -669.206213704517 -0.000000063310 -669.206213705946 -0.000000001430 -669.206213706134 -0.000000000188 -669.206213706107 0.000000000028 -669.206213706113 -0.000000000006 -669.206213706 13 6.657960123939e+02 -3.520178618117e+03 1.203416999070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732142 -14.026733 -10.000191 -9.967497 -9.930199 -9.929100 -9.921307 -9.920729 -9.920614 -9.918685 -9.918573 -9.918163 -9.917885 -9.917032 -9.916642 -9.915113 -0.943548 -0.868446 -0.788100 -0.787016 -0.715819 -0.699489 -0.687296 -0.685392 -0.635388 -0.592677 -0.559496 -0.553774 -0.535689 -0.522702 -0.478589 -0.458610 -0.453144 -0.438152 -0.429585 -0.410140 -0.397327 -0.396243 -0.392298 -0.383529 -0.374098 -0.354618 -0.350103 -0.337287 -0.327291 -0.324459 -0.319480 -0.311769 -0.307079 -0.244263 -0.237997 -0.236832 -0.229894 -0.216394 -0.201997 -0.071954 -0.054629 -0.052285 -0.044858 0.012212 0.068102 0.080560 0.085764 0.095278 0.101386 0.105357 0.113016 0.122353 0.127533 0.132224 0.136310 0.139730 0.152064 0.155746 0.159225 0.189165 0.194464 0.197908 0.212308 0.221081 0.229945 0.234790 0.237334 0.249315 0.264731 0.269045 0.274018 0.280787 0.295901 0.302200 0.306787 0.317779 0.320863 0.333323 0.339172 0.342721 0.345329 0.352539 0.358371 0.362155 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13252 0.85918 0.97392 0.85510 1.18295 1.11170 1.08139 0.38479 0.27901 0.39139 1.15918 0.83114 0.82158 0.73751 1.00489 0.95609 1.14207 0.20787 0.15285 0.41100 1.17431 0.81396 0.72620 0.67598 0.89599 0.77677 0.94178 0.03376 0.08002 0.24357 1.17437 0.81380 0.75460 0.43171 0.87017 0.93255 0.79012 -0.08467 -0.12523 0.10896 1.17432 0.81383 0.75105 0.48439 0.90569 0.89897 0.81609 -0.07036 -0.02859 0.16335 1.17440 0.81397 0.75496 0.38830 0.87756 0.80687 0.89929 -0.12865 0.12524 -0.25176 1.17454 0.81397 0.79122 0.20584 0.82217 0.90732 0.76097 0.15269 0.12256 0.17064 1.17436 0.81403 0.75026 0.55834 0.90393 0.92310 0.79390 0.15871 0.11468 0.21630 1.17439 0.81401 0.75436 0.56121 0.90272 0.93040 0.77619 0.15184 0.09997 0.19992 1.17439 0.81406 0.75088 0.56846 0.90434 0.79460 0.91560 0.08155 0.23275 0.21660 1.17438 0.81401 0.75179 0.56260 0.92003 0.79481 0.89887 0.13125 0.22906 0.09711 1.17444 0.81415 0.75828 0.52111 0.87919 0.93894 0.77693 0.01135 0.14542 0.19372 1.17442 0.81416 0.75592 0.53245 0.90170 0.91094 0.78890 0.13970 -0.01583 0.22445 1.17441 0.81415 0.75537 0.52400 0.91132 0.79045 0.90273 0.10046 0.22237 0.02693 1.17442 0.81414 0.75638 0.52482 0.89829 0.78533 0.91977 -0.01155 0.20156 0.15762 1.17443 0.81417 0.75601 0.53682 0.91957 0.78419 0.89660 0.13438 0.19230 0.03363 0.51056 0.23566 0.48975 0.19092 0.51419 0.23911 0.51122 0.22139 0.51576 0.25369 0.51358 0.23615 0.51532 0.25496 0.51509 0.25260 0.51584 0.25526 0.51544 0.25480 0.51547 0.25244 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 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 -0.251955 -0.424164 -0.362336 0.333629 0.091250 0.539845 0.078085 -0.407604 -0.365005 -0.453238 -0.373921 -0.213522 -0.226815 -0.222201 -0.220775 -0.242092 0.253781 0.319337 0.246696 0.267395 0.230546 0.250274 0.229727 0.232305 0.228895 0.229765 0.232099 0.00000 -1.18819959e+00 -1.46984115e+00 -2.20024226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0201 -3.7360 -0.5592 4.8364 -87.1299 -99.1470 -86.8645 -10.6972 3.4946 0.2084 3.9172 -8.0999 4.1826 -10.6972 3.4946 0.2084 -19.9437 -46.7495 0.3356 -21.6204 -44.7510 26.8237 -13.2732 7.5613 -2.1103 -10.1600 -3105.1865 -1160.2576 -451.5777 -22.3654 21.7702 -179.8115 20.7899 -32.2023 61.9677 -830.0091 -607.2609 -257.1156 20.5178 26.9311 -4.9860 0 -669.2062137 3.881E-9 2.978E-5 2.9123666,-6.0220514,3.1096848,-7.9531227,2.5981316,0.1549562 C01 [X(C14H11N1O1)] -1.1881996 -1.4698411 -0.2200242 @ 0.000057663 0.000094800 0.000005913 0.000037822 -0.000004158 -0.000028728 0.000058292 0.000035624 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AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,4,5,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s4;s5;s6;s6;s8;s9s12;s10;s11;s14s15;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000263249 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,4,5,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s4;s5;s6;s6;s8;s9s12;s10;s11;s14s15;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23924.inp" -scrdir="/scratch/" chk=000263249-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 000263249 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 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 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 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 (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| 0.000175 0.000044 0.064252 0.019277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.115196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.7593666487 182 428 182 55 55 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 27 27 27 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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,4,5,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s4;s5;s6;s6;s8;s9s12;s10;s11;s14s15;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377026 0.000000 3.641381 1.479626 0.000000 3.604119 2.325610 1.534309 0.000000 2.494489 2.298159 2.412372 1.413389 0.000000 4.711324 2.522385 1.531125 2.583521 3.585085 0.000000 1.261989 1.401895 2.431379 2.377846 1.499186 3.589076 0.000000 4.884233 3.712527 2.659925 1.405639 2.449794 3.295184 3.713633 0.000000 3.179507 3.675808 3.756947 2.463232 1.407303 4.839344 2.622551 2.869976 0.000000 5.994141 3.676902 2.553075 3.627543 4.812253 1.415126 4.864185 4.019726 6.038597 0.000000 4.805909 3.058732 2.563364 3.226311 3.914878 1.417955 3.855713 3.902792 5.025612 2.444095 0.000000 5.257098 4.679525 3.901628 2.420875 2.794460 4.612655 4.277087 1.417430 2.460669 5.414342 5.001522 0.000000 4.568394 4.668926 4.328587 2.812463 2.417643 5.246811 3.860704 2.470543 1.414200 6.276883 5.479006 1.419772 0.000000 7.106217 4.861902 3.857864 4.827799 5.987540 2.456970 6.030181 5.073854 7.157452 1.414463 2.826324 6.400893 7.322827 0.000000 6.131123 4.406930 3.860031 4.530510 5.288927 2.453602 5.244920 4.979977 6.322565 2.821432 1.410677 6.054274 6.649240 2.446285 0.000000 7.166981 5.159215 4.370351 5.198156 6.188103 2.839331 6.190417 5.485853 7.281693 2.448246 2.450892 6.683931 7.487916 1.412729 1.416223 0.000000 4.270705 2.133021 1.111251 2.169678 3.109104 2.149769 3.127049 3.021784 4.379682 2.590524 3.449740 4.301355 4.847828 4.002593 4.601698 4.825174 0.000000 2.695905 1.019674 2.204803 3.314472 3.280361 2.888204 2.127992 4.676852 4.623867 3.869000 3.353266 5.692729 5.674782 4.948594 4.550157 5.232879 2.629297 0.000000 5.786900 4.275174 2.961343 2.185176 3.449221 3.228018 4.561778 1.095587 3.965491 3.574270 3.965655 2.189166 3.463759 4.512359 4.827643 5.064855 3.115122 5.144442 0.000000 3.008238 4.191927 4.582897 3.450557 2.173763 5.691326 2.906215 3.964736 1.094983 6.955248 5.766848 3.464349 2.199667 8.068181 7.065336 8.118473 5.216507 5.030256 5.060257 0.000000 6.290584 3.938612 2.749968 3.823614 5.060354 2.177849 5.144043 4.140607 6.280039 1.097778 3.439050 5.552104 6.472131 2.179901 3.919187 3.441918 2.320714 4.124375 3.609776 7.218803 0.000000 4.091504 2.844762 2.762548 3.114311 3.413812 2.177582 3.287361 3.931563 4.413277 3.436221 1.096307 4.809854 5.016797 3.922623 2.179083 3.445358 3.818603 3.221381 4.270229 5.019745 4.342647 0.000000 6.346772 5.720325 4.820658 3.416415 3.890215 5.378239 5.371727 2.177309 3.446911 6.009538 5.756451 1.095825 2.177907 6.883322 6.663057 7.180164 5.130237 6.724331 2.515852 4.365531 6.105380 5.650517 0.000000 5.326567 5.704161 5.423055 3.907805 3.416908 6.318100 4.784180 3.455345 2.179183 7.337782 6.476374 2.178817 1.095489 8.344512 7.596054 8.461749 5.924211 6.696633 4.358746 2.541547 7.531139 5.959274 2.496738 0.000000 8.086020 5.782992 4.731060 5.709100 6.934573 3.447474 6.997586 5.840885 8.098431 2.179044 3.921981 7.173543 8.189757 1.095667 3.440834 2.178881 4.678460 5.820998 5.143814 9.039988 2.507879 5.018273 7.563923 9.201460 0.000000 6.519130 5.097647 4.736812 5.260477 5.841417 3.444976 5.768436 5.696610 6.754194 3.917159 2.174950 6.618246 7.097286 3.439221 1.095731 2.180299 5.574567 5.215323 5.629938 7.402303 5.014908 2.508124 7.205283 7.968018 4.346690 0.000000 8.180585 6.224126 5.466003 6.259838 7.240094 3.934987 7.241745 6.468065 8.291985 3.442235 3.443380 7.617289 8.449684 2.179765 2.182761 1.095658 5.898927 6.247748 5.987663 9.118720 4.348059 4.350458 8.038028 9.388452 2.512141 2.512691 0.000000 C14H11NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,6,4,5,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s4;s5;s6;s6;s8;s9s12;s10;s11;s14s15;s3;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9486478 0.3671481 0.3060530 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= 7021 NPrTT= 36415 LenC2= 6497 LenP2D= 22238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.959754604285 -668.874895329873 0.084859274411 -669.104268567284 -0.229373237411 -669.147646408813 -0.043377841528 -669.200092277771 -0.052445868959 -669.205596824068 -0.005504546297 -669.206100106586 -0.000503282518 -669.206188301614 -0.000088195028 -669.206196978544 -0.000008676930 -669.206203779699 -0.000006801155 -669.206203535652 0.000000244048 -669.206204068592 -0.000000532940 -669.206204105126 -0.000000036534 -669.206204157908 -0.000000052782 -669.206204159702 -0.000000001794 -669.206204159767 -0.000000000065 -669.206204159785 -0.000000000018 -669.206204159787 -0.000000000002 -669.206204160 18 6.657960657041e+02 -3.520178711000e+03 1.203417074487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741766. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 3.81D+02 9.48D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 8.33D+01 1.44D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 3.84D-01 5.95D-02. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 2.53D-04 2.54D-03. 64 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 5.95D-08 2.81D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 6.95D-12 3.66D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.72D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.516 8.778 141.401 16.455 7.296 113.970 359.824 45.692 281.533 55.422 29.614 233.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1534S Tue Mar 6 19:49:31 2018 -18.73214 -14.02673 -10.00019 -9.96749 -9.93020 -9.92909 -9.92131 -9.92073 -9.92062 -9.91869 -9.91857 -9.91816 -9.91788 -9.91702 -9.91663 -9.91511 -0.94355 -0.86844 -0.78810 -0.78702 -0.71582 -0.69949 -0.68729 -0.68539 -0.63539 -0.59268 -0.55949 -0.55377 -0.53569 -0.52270 -0.47858 -0.45861 -0.45314 -0.43815 -0.42958 -0.41014 -0.39733 -0.39624 -0.39230 -0.38353 -0.37410 -0.35462 -0.35010 -0.33728 -0.32729 -0.32446 -0.31948 -0.31177 -0.30708 -0.24426 -0.23799 -0.23683 -0.22989 -0.21640 -0.20200 -0.07196 -0.05463 -0.05228 -0.04486 0.01221 0.06810 0.08056 0.08578 0.09528 0.10139 0.10536 0.11302 0.12236 0.12753 0.13222 0.13631 0.13973 0.15207 0.15575 0.15923 0.18918 0.19447 0.19790 0.21230 0.22109 0.22992 0.23478 0.23734 0.24931 0.26474 0.26905 0.27402 0.28082 0.29587 0.30220 0.30678 0.31778 0.32088 0.33332 0.33916 0.34272 0.34534 0.35255 0.35837 0.36216 0.36985 0.37600 0.38489 0.38872 0.38945 0.40071 0.40868 0.41100 0.41670 0.42778 0.43767 0.44542 0.44718 0.45777 0.46767 0.49340 0.50224 0.50595 0.51880 0.52723 0.55137 0.57509 0.59978 0.60572 0.61095 0.61458 0.62485 0.63856 0.66423 0.66843 0.68673 0.68933 0.72396 0.72844 0.78548 0.79483 0.80080 0.83096 0.85186 0.87995 0.89424 0.90119 0.90891 0.92020 0.93590 0.95322 0.97764 1.00364 1.01518 1.02311 1.04171 1.08166 1.09889 1.10981 1.15931 1.16946 1.18725 1.20969 1.24259 1.25217 1.32646 1.35152 1.44948 1.46548 1.51931 1.71364 22.25457 22.35926 22.49568 22.53405 22.54584 22.56409 22.57527 22.62965 22.65421 22.67358 22.67735 22.69928 22.76392 22.78910 31.48848 41.57275 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 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 -0.251971 -0.424233 -0.362328 0.333596 0.091193 0.540016 0.078162 -0.407654 -0.364935 -0.453270 -0.374024 -0.213489 -0.226840 -0.222189 -0.220739 -0.242098 0.253742 0.319344 0.246719 0.267385 0.230560 0.250265 0.229724 0.232327 0.228885 0.229751 0.232098 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 O N C C C C C C C C C C C C C C -0.251971 -0.104888 -0.108586 0.333596 0.091193 0.540016 0.078162 -0.160935 -0.097551 -0.222710 -0.123759 0.016235 0.005487 0.006697 0.009013 -0.010000 0.00000 -1.23862607e+00 -1.38435874e+00 -4.11494853e-01 1.99515660e+02 8.77798766e+00 1.41401226e+02 1.64552142e+01 7.29628954e+00 1.13969876e+02 -11.1494 -5.4465 -2.1994 -0.0009 -0.0008 -0.0007 22.1445 55.8923 60.8822 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 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 22.0355 55.8833 60.8739 139.7296 189.3691 226.5297 232.7705 278.9403 313.2893 402.3084 414.3716 463.9739 468.9913 531.4258 559.1861 566.3888 601.0133 613.6647 621.6717 676.6927 704.7755 713.2707 739.2153 763.4293 773.6249 790.8915 827.9013 854.0491 873.3734 896.8054 926.7016 965.2622 977.7369 990.8018 998.2743 999.3677 1012.7728 1024.1258 1049.7608 1074.4596 1086.5758 1118.8416 1164.9795 1173.4573 1184.6215 1188.3858 1196.4555 1212.7071 1263.2559 1285.9344 1291.1007 1339.4089 1367.0454 1387.0847 1402.9006 1443.6141 1453.6283 1457.4250 1482.0338 1595.7234 1604.3915 1611.4952 1624.4816 1659.9822 2953.0890 3113.6366 3126.6367 3129.1232 3137.2282 3140.7319 3148.8156 3153.2833 3165.5204 3167.4398 3587.8541 3.9025 5.0798 5.4285 5.2635 4.5467 5.2508 5.3701 5.9036 5.7380 2.7977 3.0064 4.2210 3.6392 6.2769 1.2351 6.7666 3.4685 6.4453 5.6308 4.6838 1.7864 4.4622 2.5573 4.6823 2.0715 1.9754 3.4714 1.2487 3.6517 1.5240 1.4905 1.4101 1.3911 6.2621 1.3221 1.3299 2.3150 2.2739 2.5925 2.9007 1.6789 2.1610 1.2154 1.0580 1.5273 1.3260 1.8323 1.9918 1.8383 1.4588 2.1056 1.2951 1.8100 6.5431 7.4942 2.1386 2.5763 2.6184 2.2838 6.1126 7.4605 6.0855 7.4526 8.9160 1.0831 1.0881 1.0861 1.0860 1.0910 1.0901 1.0960 1.0950 1.1014 1.1002 1.0794 0.0011 0.0093 0.0119 0.0605 0.0961 0.1588 0.1714 0.2706 0.3318 0.2668 0.3041 0.5354 0.4716 1.0444 0.2275 1.2789 0.7382 1.4301 1.2822 1.2637 0.5228 1.3375 0.8233 1.6078 0.7305 0.7280 1.4019 0.5366 1.6411 0.7222 0.7542 0.7741 0.7835 3.6220 0.7763 0.7825 1.3990 1.4051 1.6832 1.9730 1.1679 1.5939 0.9719 0.8583 1.2628 1.1033 1.5454 1.7258 1.7284 1.4213 2.0679 1.3690 1.9929 7.4172 8.6902 2.6259 3.2074 3.2769 2.9554 9.1705 11.3146 9.3111 11.5874 14.4754 5.5650 6.2154 6.2554 6.2652 6.3264 6.3354 6.4025 6.4149 6.5028 6.5036 8.1863 0.2599 0.1784 0.9501 0.4562 2.0218 2.3335 1.5739 5.9932 0.9786 0.3892 5.3659 3.6291 5.4925 9.0205 110.0528 7.5540 4.2843 0.7350 18.5068 40.4093 48.1646 17.4577 45.8352 4.9476 39.7003 26.3823 6.9610 0.1322 3.4603 1.3635 4.1418 1.9212 0.0694 0.9175 0.2083 0.0416 9.3967 8.8789 7.8806 0.6495 10.5041 53.4003 3.7169 0.2003 27.4981 7.3746 7.4994 1.8230 21.2392 3.8494 58.3294 3.4350 27.5274 0.6421 3.3633 12.5606 15.4457 9.4355 13.8564 0.8530 0.6826 8.0738 14.2437 438.4136 22.8269 8.9500 0.8188 0.5929 10.1891 8.5213 32.6408 14.1111 24.5260 24.3816 42.6876 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 0.03 -0.02 0.08 0.02 0.04 0.05 0.00 0.06 0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 0.04 0.00 0.02 0.00 0.05 -0.04 0.02 -0.07 -0.01 -0.04 -0.01 0.08 -0.19 0.05 -0.06 0.23 -0.04 -0.04 -0.01 -0.08 -0.03 -0.04 -0.05 0.09 -0.24 0.05 -0.06 0.19 -0.04 0.02 -0.05 0.01 0.00 0.09 0.00 0.04 0.05 0.06 -0.04 0.05 -0.08 -0.01 -0.07 0.01 0.12 -0.34 0.08 -0.12 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