Gaussian 09 GINC-KIMIK2021 CBGUSER 000237482 EM64L-G09RevD.01 10-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:14,15,17,18,10,11,13,16,5,6,9,12,7,8,4,3,1,2/E:(1,2)(5,6)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s9;s10;s11s14;s12;s13;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5080.inp" -scrdir="/scratch/" chk=000237482.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 000237482 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 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 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 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 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 3 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 7 8 12 27 7 8 9 6 7 10 8 11 12 13 14 19 15 20 16 17 21 15 22 23 18 24 18 25 26 1.2001 1.2001 1.3715 0.9909 1.4479 1.4479 1.4362 1.4217 1.5034 1.3785 1.5035 1.3785 1.4183 1.4003 1.415 1.0907 1.415 1.0907 1.4012 1.3989 1.0912 1.3903 1.0911 1.0911 1.3973 1.0857 1.398 1.0884 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 6 6 7 5 5 8 1 1 4 2 2 4 4 4 12 5 5 14 6 6 15 3 3 9 9 9 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 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 17 17 17 18 18 18 27 8 9 9 7 10 10 8 11 11 4 5 5 4 6 6 12 13 13 14 19 19 15 20 20 9 16 16 17 21 21 15 22 22 14 23 23 18 24 24 18 25 25 17 26 26 111.7453 112.76 123.3737 123.3698 109.2184 121.2267 129.5549 109.2148 121.2307 129.5545 125.0488 130.5528 104.3829 125.0613 130.5392 104.384 120.6425 120.3843 118.9732 117.6989 121.4047 120.8964 117.6973 121.4041 120.8986 116.3973 122.5529 121.0498 120.0132 119.6714 120.3154 121.0734 118.9148 120.0117 121.0731 118.9152 120.0117 118.8577 120.6465 120.4958 120.4195 119.5741 120.0063 120.6865 119.4533 119.8601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 8 8 9 9 7 7 9 9 7 7 8 8 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 13 13 4 4 12 12 5 5 19 19 6 6 20 20 3 3 9 9 9 9 21 21 10 10 22 22 12 12 24 24 13 13 25 25 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 12 12 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 9 16 1 5 1 5 2 6 2 6 12 13 12 13 8 11 8 11 1 4 1 4 14 19 14 19 2 4 2 4 15 20 15 20 3 16 3 16 17 21 17 21 15 22 15 22 14 23 14 23 18 24 18 24 18 25 18 25 11 23 11 23 17 26 17 26 16 26 16 26 -179.9399 0.0622 179.2935 -2.0079 7.1434 -174.158 -179.2957 2.0058 -7.1453 174.1562 85.7925 -94.2007 -85.5338 94.473 -0.0037 179.9369 -179.9408 -0.0001 179.7773 1.1795 -0.2925 -178.8903 0.0417 179.9752 -179.8812 0.0523 -179.7718 -1.1737 0.294 178.8922 -0.0414 -179.9762 179.8858 -0.0489 0.0073 -179.9948 -179.9994 -0.0015 179.99 -0.0079 -0.0033 179.9987 -0.0415 179.9184 -179.9754 -0.0155 0.0414 -179.9186 179.9766 0.0166 -179.9981 -0.0022 0.0041 -180.0 0.0054 -179.9912 -179.9966 0.0067 0.0 179.9596 -179.9595 0.0001 -0.002 179.9948 -179.9979 -0.0012 -0.0028 -179.9995 179.9938 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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= 8001 NPrTT= 42021 LenC2= 7187 LenP2D= 24249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.32D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00879 0.01072 0.01132 0.01213 0.01495 0.01622 0.01728 0.01743 0.01942 0.01993 0.02000 0.02060 0.02065 0.02068 0.02093 0.02094 0.02097 0.02109 0.02113 0.02120 0.02130 0.02193 0.02223 0.04426 0.14361 0.15949 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16354 0.21991 0.22000 0.22328 0.22579 0.23936 0.24527 0.24558 0.24770 0.24998 0.24999 0.25011 0.25106 0.25478 0.30791 0.31259 0.32744 0.34663 0.34690 0.34704 0.34732 0.34746 0.34779 0.35026 0.35217 0.37889 0.38938 0.40061 0.40516 0.40862 0.41687 0.41984 0.44061 0.45487 0.45645 0.45772 0.46747 0.47766 0.49407 0.49983 0.50731 0.77986 1.04765 RFO step: Lambda=-1.83516057D-07. 1 2 0.00054814 0.00000016 0.00000103 0.00000103 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 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 2.36582 2.36578 2.64556 1.86877 2.71314 2.71325 2.71162 2.67314 2.83103 2.65161 2.83114 2.65165 2.68230 2.66192 2.68115 2.06817 2.68115 2.06817 2.67187 2.66901 2.06885 2.68059 2.06985 2.06981 2.66786 2.07410 2.67080 2.06754 2.06974 1.93802 1.95162 2.16288 2.16304 1.89823 2.11992 2.26504 1.89813 2.11995 2.26511 2.19050 2.25445 1.83821 2.19038 2.25458 1.83819 2.07786 2.11451 2.09082 2.05167 2.10746 2.12405 2.05167 2.10745 2.12407 2.03598 2.15310 2.09410 2.10268 2.07096 2.10954 2.11161 2.08825 2.08333 2.11156 2.08830 2.08333 2.08951 2.09549 2.09818 2.08597 2.09593 2.10129 2.10329 2.08356 2.09634 -3.13751 0.00369 3.12295 -0.02666 0.09160 -3.05801 -3.12296 0.02680 -0.09163 3.05814 1.51145 -1.62921 -1.50672 1.63581 0.00025 3.14036 -3.14038 -0.00026 -3.13439 0.01563 0.00613 -3.12704 0.00089 3.14108 -3.13951 0.00069 3.13416 -0.01602 -0.00579 3.12722 -0.00044 -3.14019 3.13933 -0.00042 0.00027 -3.14093 3.14094 -0.00026 3.14074 -0.00105 0.00008 3.14148 -0.00083 3.14004 -3.14101 -0.00014 0.00050 -3.13995 3.14023 -0.00023 -3.14091 0.00034 0.00027 3.14152 0.00009 3.14147 -3.14130 0.00007 0.00014 3.14059 -3.14073 -0.00028 -0.00009 3.14149 -3.14135 0.00024 -0.00008 3.14151 -3.14146 0.00014 0.00006 0.00006 0.00003 -0.00005 -0.00004 -0.00004 0.00003 0.00003 0.00003 0.00008 0.00003 0.00008 -0.00001 0.00008 0.00005 0.00003 0.00004 0.00003 0.00009 0.00010 0.00000 0.00009 0.00002 0.00002 0.00011 0.00002 0.00006 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00012 0.00009 -0.00004 0.00002 0.00002 -0.00003 -0.00009 0.00001 0.00007 0.00001 0.00007 0.00003 0.00002 0.00007 0.00003 0.00007 0.00003 0.00006 0.00007 0.00003 0.00009 0.00002 0.00002 0.00005 0.00009 0.00010 0.00003 0.00003 -0.00007 -0.00005 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00007 0.00005 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00005 -0.00009 0.00004 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 0.00008 0.00006 -0.00006 0.00000 -0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 -0.00013 -0.00007 -0.00005 0.00001 0.00016 0.00007 0.00008 -0.00001 -0.00004 -0.00003 0.00005 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00011 0.00004 0.00010 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00014 -0.00004 -0.00013 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00005 -0.00020 -0.00019 0.00010 0.00017 0.00002 0.00009 0.00002 0.00009 -0.00009 0.00012 -0.00003 0.00004 -0.00003 0.00004 0.00010 0.00011 -0.00003 0.00010 0.00003 0.00003 0.00015 -0.00004 0.00000 0.00005 0.00004 0.00000 0.00004 -0.00001 0.00000 -0.00008 -0.00005 0.00013 -0.00008 -0.00005 0.00013 0.00004 -0.00010 0.00006 0.00003 -0.00009 0.00006 -0.00004 -0.00003 0.00007 0.00005 -0.00030 0.00025 0.00005 -0.00030 0.00025 -0.00007 0.00003 0.00004 -0.00010 0.00018 -0.00008 -0.00001 0.00034 -0.00034 0.00000 0.00034 -0.00034 -0.00007 0.00010 -0.00002 0.00006 0.00004 -0.00010 0.00001 0.00010 -0.00011 0.00029 0.00030 -0.00049 -0.00054 -0.00071 -0.00076 0.00100 0.00047 0.00122 0.00068 -0.00003 -0.00004 -0.00028 -0.00029 -0.00012 -0.00017 -0.00001 -0.00005 0.00034 0.00039 0.00022 0.00027 0.00005 0.00000 0.00019 0.00014 -0.00076 -0.00020 -0.00071 -0.00015 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00013 0.00007 -0.00008 -0.00018 -0.00017 0.00007 0.00007 0.00003 0.00016 0.00003 0.00016 -0.00005 0.00013 0.00004 0.00007 0.00004 0.00007 0.00016 0.00018 0.00000 0.00020 0.00005 0.00005 0.00020 0.00005 0.00010 0.00008 0.00006 -0.00006 -0.00001 0.00001 0.00002 -0.00008 -0.00003 0.00010 -0.00008 -0.00003 0.00010 0.00004 -0.00011 0.00007 0.00004 -0.00010 0.00007 -0.00011 0.00002 0.00008 0.00005 -0.00026 0.00020 0.00005 -0.00025 0.00020 -0.00007 0.00008 -0.00001 -0.00005 0.00009 -0.00004 -0.00002 0.00028 -0.00026 -0.00002 0.00028 -0.00026 -0.00001 0.00004 -0.00002 0.00000 0.00005 -0.00005 -0.00001 0.00008 -0.00006 0.00027 0.00027 -0.00062 -0.00061 -0.00076 -0.00075 0.00116 0.00054 0.00130 0.00067 -0.00007 -0.00007 -0.00023 -0.00023 -0.00012 -0.00018 0.00000 -0.00006 0.00045 0.00044 0.00032 0.00030 0.00005 0.00001 0.00020 0.00015 -0.00090 -0.00024 -0.00084 -0.00018 0.00003 0.00001 -0.00003 -0.00006 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.36595 2.36591 2.64563 1.86869 2.71296 2.71308 2.71169 2.67322 2.83106 2.65177 2.83117 2.65182 2.68224 2.66205 2.68119 2.06824 2.68119 2.06824 2.67203 2.66919 2.06885 2.68079 2.06990 2.06986 2.66806 2.07415 2.67091 2.06763 2.06980 1.93796 1.95160 2.16289 2.16306 1.89815 2.11989 2.26514 1.89805 2.11992 2.26522 2.19054 2.25433 1.83828 2.19042 2.25448 1.83827 2.07775 2.11453 2.09090 2.05172 2.10721 2.12425 2.05172 2.10720 2.12427 2.03591 2.15318 2.09409 2.10263 2.07106 2.10950 2.11158 2.08853 2.08307 2.11154 2.08858 2.08307 2.08950 2.09553 2.09816 2.08597 2.09598 2.10123 2.10328 2.08364 2.09627 -3.13724 0.00395 3.12233 -0.02727 0.09084 -3.05875 -3.12180 0.02734 -0.09033 3.05881 1.51138 -1.62928 -1.50695 1.63558 0.00012 3.14018 -3.14038 -0.00032 -3.13393 0.01606 0.00645 -3.12674 0.00094 3.14109 -3.13931 0.00084 3.13326 -0.01626 -0.00663 3.12704 -0.00041 -3.14017 3.13930 -0.00047 0.00028 -3.14092 3.14095 -0.00025 3.14073 -0.00106 0.00008 3.14148 -0.00084 3.14001 -3.14098 -0.00013 0.00049 -3.13995 3.14024 -0.00020 -3.14092 0.00033 0.00026 3.14151 0.00009 3.14147 -3.14131 0.00007 0.00013 3.14058 -3.14072 -0.00027 -0.00009 3.14149 -3.14134 0.00024 -0.00008 3.14152 -3.14146 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000027 0.002332 0.000548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.952012e-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 1 2 3 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 7 8 12 27 7 8 9 6 7 10 8 11 12 13 14 19 15 20 16 17 21 15 22 23 18 24 18 25 26 1.2519 1.2519 1.4 0.9889 1.4357 1.4358 1.4349 1.4146 1.4981 1.4032 1.4982 1.4032 1.4194 1.4086 1.4188 1.0944 1.4188 1.0944 1.4139 1.4124 1.0948 1.4185 1.0953 1.0953 1.4118 1.0976 1.4133 1.0941 1.0953 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 12 7 7 8 6 6 7 5 5 8 1 1 4 2 2 4 4 4 12 5 5 14 6 6 15 3 3 9 9 9 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 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 17 17 17 18 18 18 27 8 9 9 7 10 10 8 11 11 4 5 5 4 6 6 12 13 13 14 19 19 15 20 20 9 16 16 17 21 21 15 22 22 14 23 23 18 24 24 18 25 25 17 26 26 111.0404 111.8193 123.924 123.9331 108.7606 121.4622 129.7772 108.7547 121.464 129.7813 125.5064 129.1703 105.3215 125.4996 129.1779 105.3206 119.0524 121.1525 119.7951 117.5522 120.7487 121.6991 117.5517 120.7481 121.7 116.6529 123.3638 119.9833 120.4747 118.6574 120.8678 120.9863 119.6478 119.3659 120.9837 119.6505 119.3658 119.7202 120.0627 120.2171 119.5171 120.088 120.3949 120.5096 119.3792 120.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 8 8 9 9 7 7 9 9 7 7 8 8 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 13 13 4 4 12 12 5 5 19 19 6 6 20 20 3 3 9 9 9 9 21 21 10 10 22 22 12 12 24 24 13 13 25 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 12 12 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 9 16 1 5 1 5 2 6 2 6 12 13 12 13 8 11 8 11 1 4 1 4 14 19 14 19 2 4 2 4 15 20 15 20 3 16 3 16 17 21 17 21 15 22 15 22 14 23 14 23 18 24 18 24 18 25 18 25 11 23 11 23 17 26 17 26 16 26 16 -179.7658 0.2112 178.9319 -1.5275 5.2485 -175.2108 -178.9326 1.5357 -5.2499 175.2183 86.5999 -93.3467 -86.3286 93.7248 0.014 179.9293 -179.9304 -0.0152 -179.587 0.8953 0.3513 -179.1664 0.051 179.9708 -179.8806 0.0393 179.574 -0.9178 -0.3319 179.1763 -0.0252 -179.9194 179.8704 -0.0239 0.0155 -179.9623 179.9628 -0.015 179.951 -0.0603 0.0048 179.9935 -0.0473 179.9112 -179.9664 -0.0079 0.0285 -179.9061 179.9216 -0.0129 -179.961 0.0195 0.0153 179.9958 0.0051 179.9927 -179.9833 0.0043 0.008 179.9427 -179.9507 -0.0159 -0.0054 179.9943 -179.9859 0.0138 -0.0048 179.9955 -179.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:14,15,17,18,10,11,13,16,5,6,9,12,7,8,4,3,1,2/E:(1,2)(5,6)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s9;s10;s11s14;s12;s13;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.647208 0.000000 3.734027 3.727245 0.000000 2.352132 2.352219 2.760042 0.000000 2.459008 3.557151 4.284107 2.332013 0.000000 3.557188 2.458942 4.282248 2.332029 1.421691 0.000000 1.200109 3.556240 3.397760 1.447920 1.503442 2.385099 0.000000 3.556154 1.200123 3.393774 1.447859 2.385095 1.503501 2.411396 0.000000 2.938305 2.938400 2.371083 1.436208 3.722118 3.722121 2.539102 2.539002 0.000000 3.165128 4.823534 5.421290 3.686483 1.378465 2.439947 2.607689 3.697986 5.037983 0.000000 4.823604 3.164956 5.418311 3.686478 2.439984 1.378453 3.697986 2.607727 5.037950 2.851029 0.000000 3.622977 3.619532 1.371473 2.480037 4.544149 4.543270 3.386731 3.384669 1.418279 5.800942 5.799523 0.000000 3.641046 3.644791 3.652911 2.461265 4.633312 4.634207 3.432839 3.434757 1.400265 5.906011 5.907380 2.428222 0.000000 4.548516 5.210455 6.363668 4.663779 2.390779 2.773496 3.844445 4.258240 6.083750 1.415030 2.442584 6.840115 6.961447 0.000000 5.210578 4.548361 6.362435 4.663781 2.773537 2.390754 4.258226 3.844481 6.083741 2.442582 1.415037 6.839532 6.962017 1.390337 0.000000 4.709122 4.706573 2.431550 3.766806 5.906067 5.905407 4.662428 4.660941 2.454583 7.153614 7.152478 1.401219 2.819399 8.227641 8.227163 0.000000 4.711843 4.714940 4.157222 3.740656 5.965430 5.966165 4.684586 4.686055 2.424311 7.230855 7.232027 2.787166 1.398901 8.321323 8.321824 2.429138 0.000000 5.157922 5.158258 3.685074 4.243358 6.496939 6.496993 5.182610 5.182630 2.807157 7.767359 7.767404 2.409547 2.427272 8.873739 8.873763 1.397331 1.397977 0.000000 3.044518 5.714447 5.807846 4.232293 2.157932 3.436730 2.913181 4.541132 5.450970 1.090700 3.941725 6.163771 6.262011 2.185622 3.431283 7.451481 7.525029 8.042507 0.000000 5.714465 3.044271 5.802910 4.232248 3.436743 2.157908 4.541111 2.913189 5.450877 3.941718 1.090693 6.161378 6.264246 3.431294 2.185645 7.449518 7.526975 8.042543 5.032412 0.000000 3.754194 3.760431 4.528283 2.682666 4.536200 4.537791 3.496199 3.499558 2.159661 5.734481 5.736971 3.419738 1.091175 6.733186 6.734225 3.910570 2.165310 3.416747 6.099919 6.104004 0.000000 5.303498 6.297523 7.311947 5.693324 3.377355 3.864537 4.755299 5.347685 7.097893 2.164649 3.429489 7.831567 7.958958 1.091065 2.154286 9.212911 9.314545 9.868956 2.502704 4.330487 7.702938 0.000000 6.297646 5.303327 7.310030 5.693326 3.864576 3.377336 5.347670 4.755344 7.097878 3.429483 2.164658 7.830658 7.959847 2.154284 1.091064 9.212149 9.315343 9.868993 4.330465 2.502750 7.704556 2.481788 0.000000 5.464417 5.460425 2.701721 4.644179 6.656038 6.654990 5.460986 5.458770 3.440064 7.855441 7.853616 2.166330 3.905069 8.908624 8.907844 1.085670 3.413881 2.161235 8.128065 8.124918 4.996237 9.870975 9.869717 0.000000 5.475471 5.480162 5.245544 4.613980 6.757568 6.758725 5.502169 5.504453 3.407782 7.988332 7.990251 3.875586 2.155121 9.070390 9.071219 3.413037 1.088424 2.158909 8.255537 8.258769 2.486878 10.047534 10.048868 4.310194 0.000000 6.151141 6.151569 4.578145 5.333895 7.581548 7.581625 6.248299 6.248366 3.897688 8.841088 8.841173 3.398510 3.413220 9.960525 9.960567 2.154170 2.159111 1.090552 9.084153 9.084259 4.314369 10.950772 10.950839 2.484563 2.485264 0.000000 4.550666 4.544241 0.990860 3.748651 5.195593 5.193817 4.329604 4.325987 3.226784 6.263098 6.260108 1.967146 4.390526 7.180334 7.179066 2.506133 4.647483 3.890704 6.600892 6.595859 5.347083 8.092046 8.090037 2.350412 5.721513 4.612412 0.000000 1.0753614 0.2626996 0.2470363 -10.02083 -9.97864 -9.94953 -9.93372 -9.93344 -9.92969 -9.92967 -9.92887 -9.92850 -9.91487 -9.91432 -9.91343 -9.90460 -1.00682 -0.99623 -0.99330 -0.88052 -0.81309 -0.78580 -0.73098 -0.70938 -0.68682 -0.67893 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0.75484 0.55031 0.91959 0.87327 0.83397 0.04119 0.19849 0.20216 1.17436 0.81400 0.75483 0.55033 0.91948 0.87372 0.83364 0.04161 0.19691 0.20338 1.17442 0.81385 0.77942 0.29421 0.92082 0.81244 0.81519 -0.01708 0.11685 0.08464 1.17440 0.81400 0.75909 0.52414 0.93463 0.82503 0.85772 0.06221 0.19266 0.17846 1.17440 0.81413 0.75897 0.51233 0.93813 0.85246 0.82264 0.11572 0.08506 0.14287 1.17440 0.81413 0.75897 0.51231 0.93747 0.85549 0.82025 0.11235 0.10113 0.13021 1.17428 0.81411 0.74481 0.53283 0.90214 0.86681 0.88836 0.05413 0.22203 0.20036 1.17435 0.81417 0.75172 0.51692 0.91745 0.84513 0.87166 0.01250 0.18554 0.15762 1.17440 0.81412 0.75809 0.51711 0.94803 0.81877 0.84769 0.13014 0.11795 0.07072 0.51331 0.21843 0.51331 0.21840 0.51464 0.23423 0.51664 0.24382 0.51664 0.24382 0.51734 0.25500 0.51808 0.24859 0.51787 0.25092 0.48118 0.15552 0.7016 -0.8817 -1.0451 1.5369 -69.3099 -105.3171 -101.1605 2.8006 4.0268 11.3082 22.6193 -13.3880 -9.2313 2.8006 4.0268 11.3082 20.6999 -16.9016 -17.7890 4.1449 -15.5695 -18.8924 -10.8841 -6.2830 -5.2407 -40.9595 -3949.1454 -714.7942 -625.7245 41.6673 30.6823 60.5647 110.5968 52.6440 120.6782 -864.8434 -849.9524 -205.8292 40.6157 25.7988 35.9577 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:14,15,17,18,10,11,13,16,5,6,9,12,7,8,4,3,1,2/E:(1,2)(5,6)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s9;s10;s11s14;s12;s13;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724587 0.000000 3.741455 3.733953 0.000000 2.390935 2.390899 2.744231 0.000000 2.486160 3.586704 4.256000 2.332886 0.000000 3.586723 2.486275 4.254225 2.332966 1.414565 0.000000 1.251939 3.578057 3.375527 1.435732 1.498115 2.368219 0.000000 3.578119 1.251919 3.371404 1.435792 2.368180 1.498174 2.378067 0.000000 2.970347 2.970451 2.399464 1.434928 3.723392 3.723522 2.533748 2.533908 0.000000 3.188457 4.875537 5.409537 3.710591 1.403172 2.458016 2.627379 3.708171 5.061327 0.000000 4.875533 3.188727 5.406561 3.710711 2.458058 1.403195 3.708219 2.627498 5.061529 2.879346 0.000000 3.633506 3.629836 1.399969 2.460056 4.528622 4.527899 3.367787 3.365880 1.419410 5.806752 5.805541 0.000000 3.679444 3.684674 3.696868 2.476800 4.643417 4.644712 3.439603 3.442514 1.408629 5.936150 5.938279 2.446627 0.000000 4.577311 5.258831 6.351406 4.690217 2.413219 2.798230 3.861672 4.276229 6.109832 1.418802 2.469272 6.848425 6.994243 0.000000 5.258730 4.577556 6.350209 4.690284 2.798282 2.413235 4.276240 3.861766 6.109935 2.469303 1.418803 6.847954 6.995140 1.418509 0.000000 4.721267 4.719278 2.477127 3.756855 5.901699 5.901375 4.654507 4.653579 2.453505 7.170207 7.169607 1.413890 2.825945 8.247646 8.247423 0.000000 4.756951 4.762059 4.228555 3.768342 5.990170 5.991457 4.706928 4.709620 2.448888 7.275150 7.277356 2.830270 1.412380 8.368782 8.369736 2.452866 0.000000 5.190420 5.192284 3.748776 4.257928 6.513933 6.514494 5.196420 5.197449 2.823145 7.804887 7.805834 2.443638 2.441159 8.914949 8.915378 1.411772 1.413328 0.000000 3.043219 5.762501 5.787561 4.245435 2.176457 3.450502 2.928820 4.542052 5.461931 1.094429 3.973713 6.158090 6.278863 2.200595 3.468681 7.454861 7.554664 8.065365 0.000000 5.762531 3.043561 5.782376 4.245589 3.450531 2.176472 4.542109 2.928952 5.462214 3.973713 1.094430 6.155909 6.282470 3.468665 2.200606 7.453686 7.558439 8.066913 5.068034 0.000000 3.784669 3.792335 4.557657 2.689291 4.530623 4.532541 3.490041 3.494311 2.159154 5.747440 5.750641 3.430888 1.094790 6.747841 6.749177 3.920592 2.186327 3.440669 6.101590 6.107062 0.000000 5.340815 6.348547 7.307323 5.728083 3.410659 3.893417 4.786651 5.370340 7.132740 2.179493 3.453651 7.848847 8.000190 1.095318 2.176173 9.242084 9.370534 9.919197 2.535783 4.366208 7.725732 0.000000 6.348414 5.341128 7.305385 5.728160 3.893446 3.410675 5.370332 4.786766 7.132872 3.453652 2.179505 7.848060 8.001584 2.176155 1.095297 9.241671 9.372039 9.919847 4.366186 2.535832 7.727835 2.492752 0.000000 5.477101 5.473522 2.742417 4.639248 6.655475 6.654767 5.458362 5.456635 3.448901 7.874431 7.873120 2.181405 3.923513 8.930747 8.930219 1.097568 3.447214 2.181153 8.133898 8.131444 5.018150 9.901936 9.901013 0.000000 5.527814 5.534773 5.322451 4.651373 6.789971 6.791714 5.533352 5.536943 3.438862 8.039202 8.042279 3.924366 2.177442 9.124227 9.125564 3.444933 1.094097 2.181578 8.291651 8.296997 2.522584 10.109639 10.111790 4.351880 0.000000 6.185480 6.187596 4.640948 5.353137 7.602864 7.603497 6.267259 6.268401 3.918394 8.882514 8.883608 3.432958 3.435940 10.005713 10.006213 2.170216 2.179505 1.095258 9.110503 9.112313 4.351586 11.005011 11.005781 2.501480 2.516365 0.000000 4.549150 4.544970 0.988909 3.729730 5.168861 5.167967 4.307164 4.304999 3.243968 6.251411 6.249749 1.982916 4.424251 7.169018 7.168360 2.545687 4.708710 3.945092 6.579796 6.576681 5.370111 8.088068 8.086917 2.388421 5.789603 4.666637 0.000000 1.0547095 0.2610596 0.2451620 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= 194 194 194 194 194 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 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= 8001 NPrTT= 42021 LenC2= 7188 LenP2D= 24211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -817.954705280523 -818.040402391668 -0.085697111145 -818.170047223146 -0.129644831478 -817.554118258206 0.615928964940 -818.242361749585 -0.688243491379 -818.284052491921 -0.041690742336 -818.290891407629 -0.006838915708 -818.291164046317 -0.000272638688 -818.291178804986 -0.000014758670 -818.291183136589 -0.000004331603 -818.291128061067 0.000055075522 -818.291128295181 -0.000000234114 -818.291128268651 0.000000026530 -818.291128342242 -0.000000073591 -818.291128350127 -0.000000007885 -818.291128350305 -0.000000000178 -818.291128350419 -0.000000000115 -818.291128350429 -0.000000000010 -818.291128350 18 8.151446357107e+02 -4.343566048068e+03 1.493389728472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76025473e-01 -3.46896075e-01 -4.11193020e-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 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 -0.024392291 0.057184204 -0.046082383 -0.025849311 -0.055146233 0.047704193 0.011457094 -0.013683700 -0.016117813 -0.001057441 -0.003363672 -0.004045053 -0.016383915 -0.008104511 0.007974213 -0.016162362 0.009605866 -0.006703582 0.022192700 -0.059046559 0.048876547 0.023746759 0.058254004 -0.049042039 0.004759389 0.001371135 0.001722947 0.011015885 0.007815214 -0.007595115 0.010821502 -0.009013574 0.006473752 0.003446059 0.005287656 0.006439418 0.004312160 0.002046604 0.002455071 0.004928855 0.012472392 -0.010928775 0.004622943 -0.013042667 0.010420235 -0.000063757 0.000885906 0.001074617 -0.005628719 0.007333481 0.008603367 -0.011428617 -0.000179424 -0.000388785 -0.000748155 0.002131784 -0.001696137 -0.000802970 -0.002048591 0.001778739 0.002424775 0.000707235 0.000881229 0.003020198 0.000368467 -0.000656636 0.002995483 -0.000749398 0.000279077 -0.003359724 -0.004563412 -0.005492722 -0.002357084 0.002299424 0.002707068 -0.003376909 0.000084259 0.000052421 0.001867452 0.001094111 0.001306144 0.059046559 0.018511778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -818.301949292709 -818.302026709711 -0.000077417002 -818.301982971618 0.000043738093 -818.302040783530 -0.000057811912 -818.302042221475 -0.000001437945 -818.302042332419 -0.000000110943 -818.302042341204 -0.000000008785 -818.302042341520 -0.000000000317 -818.302042341516 0.000000000004 -818.302042341570 -0.000000000053 -818.302042342 10 8.143976367334e+02 -4.327369080217e+03 1.485724224524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 V V V V V V V V V 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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 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 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 1.13255 0.85911 0.98026 0.85393 1.29699 1.03443 1.03562 0.40179 0.27982 0.30973 1.13255 0.85911 0.98027 0.85392 1.29374 1.05234 1.02095 0.39888 0.28933 0.30302 1.13230 0.85944 0.94839 0.89829 1.16709 1.17522 1.11471 0.40270 0.38985 0.33149 1.15920 0.83092 0.81665 0.77924 0.96269 1.04473 1.07737 0.15301 0.24674 0.31486 1.17431 0.81378 0.75141 0.49643 0.91198 0.86601 0.84493 -0.03802 -0.04195 0.03518 1.17431 0.81378 0.75140 0.49655 0.91118 0.86961 0.84210 -0.03750 -0.04697 0.03956 1.17455 0.81384 0.79398 0.23492 0.89920 0.80466 0.77672 0.15699 0.11758 0.14117 1.17455 0.81384 0.79400 0.23481 0.90044 0.79718 0.78289 0.15510 0.13029 0.13034 1.17428 0.81407 0.75572 0.32366 0.79628 0.89741 0.90807 -0.14648 0.07293 0.01285 1.17439 0.81402 0.75542 0.55793 0.91009 0.86950 0.82930 0.04407 0.19580 0.20142 1.17439 0.81402 0.75542 0.55796 0.91013 0.86923 0.82951 0.04428 0.19522 0.20187 1.17446 0.81387 0.77694 0.32205 0.91163 0.80749 0.80985 -0.01535 0.11929 0.08685 1.17442 0.81402 0.75865 0.53394 0.92917 0.82238 0.85418 0.05925 0.19199 0.17711 1.17444 0.81415 0.75914 0.52461 0.93561 0.84411 0.81519 0.11137 0.08818 0.14613 1.17444 0.81415 0.75915 0.52459 0.93497 0.84715 0.81279 0.10815 0.10400 0.13361 1.17432 0.81413 0.74454 0.54433 0.89484 0.85984 0.88138 0.04577 0.21849 0.19549 1.17438 0.81419 0.75196 0.52939 0.91016 0.83965 0.86619 0.01662 0.18586 0.15738 1.17443 0.81414 0.75816 0.52879 0.94343 0.81320 0.84112 0.12835 0.12171 0.07483 0.51097 0.22036 0.51097 0.22035 0.51265 0.24027 0.51441 0.24808 0.51441 0.24806 0.51244 0.26620 0.51488 0.25278 0.51530 0.25462 0.48269 0.15420 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 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 -0.184243 -0.184112 -0.419485 -0.385406 0.185935 0.185975 0.086373 0.086551 0.391203 -0.351936 -0.352032 0.192919 -0.315117 -0.212935 -0.212981 -0.373120 -0.245769 -0.198168 0.268665 0.268684 0.247083 0.237512 0.237528 0.221355 0.232340 0.230081 0.363102 0.00000 2.53529523e-01 -3.11902547e-01 -3.73156880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6444 -0.7928 -0.9485 1.3940 -67.7129 -106.2988 -101.8927 2.4833 3.7154 11.9523 24.2552 -14.3306 -9.9246 2.4833 3.7154 11.9523 21.1543 -16.6990 -17.7186 4.1515 -14.6565 -17.9296 -11.2302 -6.1515 -5.1071 -41.8703 -3922.2706 -732.5967 -639.3871 39.1229 28.6285 63.9385 114.9960 56.5104 125.4787 -872.1997 -856.9403 -210.5072 41.9701 26.6251 36.5321 0 -818.3020423 5.652E-9 4.139E-5 18.033156,-10.654472,-7.3786839,1.846291,2.7622804,8.8862255 C01 [X(C14H9N1O3)] 0.2535295 -0.3119025 -0.3731569 @ -0.000007348 0.000032767 -0.000057735 -0.000009028 -0.000056111 0.000021267 0.000001927 -0.000047235 -0.000032533 0.000079475 -0.000021614 -0.000031424 -0.000049264 0.000035541 -0.000020924 -0.000052072 -0.000024929 0.000029461 -0.000060179 -0.000083231 0.000075102 -0.000051191 0.000108292 -0.000035398 -0.000020148 -0.000026692 -0.000037774 0.000071906 -0.000010906 -0.000000019 0.000072322 0.000004450 -0.000005466 0.000081769 0.000005497 0.000006897 0.000086164 0.000039214 0.000044753 0.000011439 0.000078444 -0.000070953 0.000009641 -0.000080236 0.000070086 -0.000014717 -0.000044916 -0.000044776 -0.000047124 0.000021065 0.000016988 -0.000066076 0.000017946 0.000019746 -0.000032641 0.000020039 -0.000019851 -0.000032502 -0.000013207 0.000026830 -0.000009766 0.000010506 0.000000929 0.000037167 -0.000023627 0.000011360 0.000037675 0.000019395 -0.000014483 -0.000013547 -0.000016130 -0.000010413 -0.000025906 0.000022104 0.000015118 -0.000026917 0.000008235 0.000008625 0.000028941 0.000025339 0.000034589 230.15469999999988 AuxInfo=1/0/N:14,15,17,18,10,11,13,16,5,6,9,12,7,8,4,3,1,2/E:(1,2)(5,6)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s9;s10;s11s14;s12;s13;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000237482 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:14,15,17,18,10,11,13,16,5,6,9,12,7,8,4,3,1,2/E:(1,2)(5,6)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s9;s10;s11s14;s12;s13;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8173.inp" -scrdir="/scratch/" chk=000237482-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 000237482 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 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 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 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 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| 0.000136 0.000046 0.015776 0.004981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.746643e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.9452053299 198 468 198 62 62 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 0 230.15469999999988 AuxInfo=1/0/N:14,15,17,18,10,11,13,16,5,6,9,12,7,8,4,3,1,2/E:(1,2)(5,6)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s9;s10;s11s14;s12;s13;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724587 0.000000 3.741456 3.733953 0.000000 2.390935 2.390899 2.744231 0.000000 2.486160 3.586703 4.256000 2.332885 0.000000 3.586723 2.486274 4.254225 2.332965 1.414565 0.000000 1.251938 3.578057 3.375527 1.435732 1.498115 2.368219 0.000000 3.578118 1.251919 3.371404 1.435791 2.368180 1.498174 2.378067 0.000000 2.970346 2.970452 2.399464 1.434928 3.723391 3.723522 2.533748 2.533907 0.000000 3.188457 4.875536 5.409536 3.710590 1.403172 2.458016 2.627379 3.708170 5.061326 0.000000 4.875533 3.188726 5.406561 3.710710 2.458058 1.403195 3.708220 2.627498 5.061528 2.879345 0.000000 3.633506 3.629836 1.399968 2.460056 4.528621 4.527899 3.367787 3.365879 1.419410 5.806752 5.805540 0.000000 3.679444 3.684675 3.696867 2.476801 4.643417 4.644712 3.439603 3.442514 1.408629 5.936150 5.938279 2.446627 0.000000 4.577311 5.258831 6.351407 4.690217 2.413220 2.798231 3.861673 4.276230 6.109832 1.418803 2.469272 6.848425 6.994244 0.000000 5.258731 4.577556 6.350209 4.690284 2.798283 2.413235 4.276241 3.861767 6.109935 2.469303 1.418804 6.847954 6.995141 1.418509 0.000000 4.721268 4.719279 2.477127 3.756856 5.901699 5.901374 4.654507 4.653579 2.453505 7.170207 7.169607 1.413891 2.825945 8.247647 8.247423 0.000000 4.756951 4.762060 4.228554 3.768342 5.990170 5.991456 4.706927 4.709620 2.448888 7.275149 7.277355 2.830270 1.412379 8.368782 8.369736 2.452865 0.000000 5.190420 5.192285 3.748775 4.257929 6.513933 6.514493 5.196420 5.197449 2.823146 7.804887 7.805833 2.443638 2.441159 8.914949 8.915379 1.411771 1.413328 0.000000 3.043219 5.762500 5.787560 4.245433 2.176456 3.450501 2.928820 4.542052 5.461930 1.094429 3.973713 6.158089 6.278863 2.200595 3.468681 7.454860 7.554663 8.065365 0.000000 5.762531 3.043561 5.782377 4.245589 3.450532 2.176473 4.542110 2.928953 5.462214 3.973713 1.094430 6.155909 6.282471 3.468666 2.200606 7.453687 7.558439 8.066914 5.068034 0.000000 3.784668 3.792335 4.557656 2.689292 4.530623 4.532541 3.490041 3.494310 2.159153 5.747440 5.750641 3.430887 1.094789 6.747841 6.749178 3.920591 2.186327 3.440669 6.101589 6.107063 0.000000 5.340815 6.348547 7.307323 5.728082 3.410659 3.893417 4.786651 5.370340 7.132739 2.179493 3.453652 7.848847 8.000191 1.095318 2.176174 9.242084 9.370534 9.919197 2.535782 4.366208 7.725732 0.000000 6.348414 5.341128 7.305385 5.728159 3.893447 3.410676 5.370333 4.786767 7.132872 3.453652 2.179505 7.848060 8.001584 2.176155 1.095296 9.241672 9.372039 9.919848 4.366186 2.535832 7.727835 2.492753 0.000000 5.477101 5.473522 2.742416 4.639247 6.655475 6.654766 5.458362 5.456634 3.448901 7.874431 7.873119 2.181404 3.923513 8.930747 8.930219 1.097568 3.447213 2.181152 8.133897 8.131444 5.018149 9.901935 9.901013 0.000000 5.527814 5.534773 5.322451 4.651374 6.789971 6.791714 5.533353 5.536942 3.438862 8.039201 8.042279 3.924366 2.177442 9.124228 9.125565 3.444932 1.094097 2.181579 8.291651 8.296998 2.522585 10.109639 10.111790 4.351879 0.000000 6.185480 6.187596 4.640947 5.353137 7.602863 7.603496 6.267258 6.268400 3.918394 8.882513 8.883607 3.432958 3.435939 10.005713 10.006213 2.170215 2.179505 1.095258 9.110502 9.112313 4.351585 11.005010 11.005781 2.501479 2.516365 0.000000 4.549150 4.544970 0.988909 3.729730 5.168860 5.167966 4.307164 4.304998 3.243969 6.251411 6.249749 1.982916 4.424252 7.169018 7.168360 2.545688 4.708710 3.945092 6.579795 6.576682 5.370111 8.088068 8.086916 2.388421 5.789603 4.666637 0.000000 C14H9NO3 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 0 230.15469999999988 AuxInfo=1/0/N:14,15,17,18,10,11,13,16,5,6,9,12,7,8,4,3,1,2/E:(1,2)(5,6)(9,10)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s9;s10;s11s14;s12;s13;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0547096 0.2610596 0.2451620 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= 8001 NPrTT= 42021 LenC2= 7188 LenP2D= 24211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -817.967515567297 -818.037880613921 -0.070365046624 -818.178177172566 -0.140296558645 -817.464927276165 0.713249896401 -818.247582944147 -0.782655667982 -818.293744895757 -0.046161951610 -818.301672048916 -0.007927153159 -818.302044665875 -0.000372616959 -818.302066145467 -0.000021479593 -818.302071136196 -0.000004990728 -818.302043521664 0.000027614532 -818.302043751853 -0.000000230189 -818.302043727517 0.000000024336 -818.302043886123 -0.000000158606 -818.302043911666 -0.000000025543 -818.302043912373 -0.000000000707 -818.302043912481 -0.000000000108 -818.302043912499 -0.000000000018 -818.302043912507 -0.000000000007 -818.302043913 19 8.143975163082e+02 -4.327368814267e+03 1.485724048716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022964. 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= 19701 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= 1.00D-14 1.19D-09 XBig12= 4.87D+02 1.59D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 2.24D+02 2.98D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 7.22D-01 1.17D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 9.55D-04 4.79D-03. 72 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 2.31D-07 6.06D-05. 19 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 2.27D-11 5.16D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 2.72D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.167 0.071 139.618 -8.175 -0.007 114.532 419.087 0.207 355.452 -22.349 0.260 223.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1569.100S 2018-01-10T01:01:16.000+01:00 -18.80555 -18.76527 -18.76526 -14.05559 -10.02399 -10.02397 -9.98296 -9.95554 -9.93844 -9.93814 -9.93479 -9.93478 -9.93420 -9.93392 -9.92118 -9.92078 -9.91969 -9.91203 -0.98783 -0.98001 -0.96542 -0.88503 -0.81099 -0.78415 -0.73263 -0.70664 -0.68637 -0.68034 -0.61418 -0.60962 -0.58232 -0.55637 -0.55517 -0.52151 -0.50369 -0.47637 -0.46730 -0.44397 -0.43286 -0.42788 -0.40984 -0.40817 -0.40603 -0.39738 -0.38273 -0.37592 -0.36506 -0.35562 -0.35092 -0.34455 -0.34097 -0.33098 -0.32853 -0.31278 -0.30150 -0.25460 -0.25302 -0.24192 -0.24109 -0.23907 -0.21952 -0.20798 -0.11742 -0.07577 -0.05307 -0.03719 -0.01787 0.01712 0.02239 0.07425 0.08500 0.09337 0.10271 0.11118 0.11399 0.12223 0.12738 0.13270 0.13751 0.15114 0.16162 0.17011 0.17323 0.18284 0.19298 0.21350 0.21900 0.22269 0.23254 0.23533 0.25144 0.25370 0.25669 0.26578 0.27220 0.28415 0.28567 0.29079 0.29616 0.32252 0.32812 0.32842 0.33817 0.33971 0.35131 0.35302 0.35581 0.35697 0.36932 0.37060 0.37459 0.38820 0.39155 0.39310 0.39906 0.40484 0.42278 0.42805 0.43175 0.43725 0.44179 0.45962 0.46482 0.46766 0.48328 0.48583 0.50898 0.52723 0.53538 0.53977 0.53991 0.59622 0.59697 0.59721 0.60773 0.62406 0.62450 0.62711 0.65927 0.66589 0.68852 0.70256 0.70974 0.72628 0.74881 0.75192 0.77987 0.81912 0.82801 0.83969 0.86692 0.88898 0.88951 0.91231 0.91784 0.92692 0.94510 0.94833 0.97876 0.98877 0.99010 1.02401 1.03993 1.08230 1.09913 1.12493 1.12564 1.14946 1.16209 1.18345 1.19507 1.23203 1.26744 1.27237 1.43921 1.44431 1.52994 1.66674 1.72481 1.76539 22.22725 22.34333 22.47224 22.52392 22.54598 22.56053 22.56726 22.57394 22.63666 22.64585 22.66884 22.67322 22.76340 22.77097 31.54299 41.50368 41.55047 41.55634 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 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 -0.184206 -0.184085 -0.419459 -0.385275 0.185863 0.185861 0.086328 0.086492 0.391073 -0.351921 -0.351927 0.192885 -0.315055 -0.212930 -0.212963 -0.373095 -0.245765 -0.198190 0.268682 0.268686 0.247073 0.237516 0.237533 0.221340 0.232328 0.230102 0.363111 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 -0.184206 -0.184085 -0.056349 -0.385275 0.185863 0.185861 0.086328 0.086492 0.391073 -0.083239 -0.083242 0.192885 -0.067982 0.024586 0.024570 -0.151755 -0.013438 0.031912 0.00000 -2.61548949e-01 -9.14384124e-05 4.82225400e-01 2.39166520e+02 7.08880244e-02 1.39618482e+02 -8.17494220e+00 -6.82501710e-03 1.14532373e+02 -27.8977 -7.1309 -5.2635 -3.4960 0.0006 0.0008 0.0009 41.9399 63.2872 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 -27.8030 41.9345 63.2852 122.8366 135.6214 175.2967 180.5607 236.0130 237.3383 297.0943 336.3454 340.4863 355.6105 412.1444 452.7475 457.6007 479.7528 522.9780 543.2268 544.2873 561.5556 617.0474 656.9388 682.9749 687.1043 717.1162 734.3981 752.6696 783.1798 786.4583 797.1759 837.6530 849.4507 869.5395 907.4143 936.2368 975.1817 975.6669 1006.3171 1009.4408 1032.7298 1058.9652 1065.1979 1078.9899 1109.9606 1148.3355 1171.2362 1171.2968 1173.1681 1227.9698 1257.0275 1282.7180 1288.6695 1352.2815 1391.3707 1415.1981 1441.8996 1453.7644 1455.3491 1504.3327 1610.2694 1613.0293 1617.3903 1618.9685 1638.9472 1687.2958 3119.2573 3138.5483 3144.0804 3152.4531 3155.2838 3164.4853 3174.1263 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