Gaussian 09 GINC-KIMIK2019 CBGUSER 000185848 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:10,15,12,13,9,18,11,5,8,14,17,16,6,7,2,4,3,1/E:(3,4)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s5s6;s5;s7;s8;s8;s2s11;s10s14;s3s13;s4s12;s16s17;s9;s10;s11;s12;s13;s15;s18;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24652.inp" -scrdir="/scratch/" chk=000185848.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 000185848 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 18 6 7 14 26 16 27 17 28 7 9 10 8 9 11 12 13 19 15 20 14 21 17 22 16 23 15 24 18 18 25 1.4331 1.3898 1.3689 0.9912 1.3685 0.9918 1.3692 0.9907 1.4259 1.4453 1.4038 1.4588 1.3688 1.3942 1.404 1.4018 1.0739 1.3869 1.0896 1.3989 1.0815 1.4058 1.0829 1.4052 1.0866 1.4204 1.0887 1.4 1.3996 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 16 17 7 7 9 1 1 8 1 1 5 6 6 12 5 5 6 5 5 15 7 7 14 8 8 17 8 8 16 2 2 11 10 10 14 3 3 13 4 4 12 16 16 17 1 2 3 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 7 26 27 28 9 10 10 8 9 9 5 11 11 12 13 13 6 19 19 15 20 20 14 21 21 17 22 22 16 23 23 11 15 15 14 24 24 13 18 18 12 18 18 17 25 25 105.1567 112.4419 112.2709 112.3932 105.8711 119.0122 135.1167 114.035 111.1427 134.8223 110.579 125.2492 124.1718 119.2249 119.9783 120.7968 107.2505 124.8699 127.8796 118.7813 120.2725 120.9462 114.3089 122.0306 123.6605 118.2979 120.908 120.794 118.5797 120.0481 121.3722 122.0943 114.1593 123.7464 119.9793 121.6366 118.3841 121.9818 115.2849 122.7334 121.9138 115.1388 122.9474 116.6447 121.6854 121.6699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 26 26 27 27 28 28 9 9 10 10 7 7 10 10 7 7 9 9 1 1 9 9 1 1 8 8 1 1 5 5 6 6 13 13 6 6 12 12 5 5 20 20 7 7 21 21 8 8 22 22 8 8 23 23 2 2 11 11 3 3 13 13 4 4 12 12 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 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 6 6 7 7 14 14 16 16 17 17 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 8 9 5 11 11 15 13 18 12 18 1 11 1 11 6 19 6 19 15 20 15 20 12 13 12 13 5 19 5 19 14 21 14 21 17 22 17 22 16 23 16 23 14 24 14 24 2 15 2 15 4 18 4 18 3 18 3 18 10 24 10 24 17 25 17 25 16 25 16 25 179.9947 -0.0086 -0.007 -179.9982 0.0096 -179.9775 0.0068 -179.9882 -0.0055 179.9893 0.019 -179.9897 -179.9885 0.0028 -0.0237 179.999 179.9856 0.0083 -0.0028 -179.9969 179.987 -0.0071 179.9669 -0.0273 -0.0288 179.977 0.0204 179.9968 -179.9839 -0.0074 179.9911 -0.0039 0.0011 -179.9939 -179.9937 -0.0021 0.0004 179.992 179.9935 -0.0006 -0.0006 -179.9947 -0.0011 -179.9989 179.9931 -0.0048 -179.9911 -0.0052 0.0038 179.9897 179.9942 -0.0001 0.0025 -179.9918 -179.994 0.0007 -0.0001 179.9946 179.9923 -0.0097 0.0054 -179.9966 179.9946 -0.0006 -0.0004 -179.9956 -179.9945 0.0006 0.0001 179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7100 LenP2D= 23620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01311 0.01690 0.01714 0.01805 0.01820 0.01905 0.01941 0.01970 0.02023 0.02023 0.02032 0.02043 0.02047 0.02051 0.02057 0.02065 0.02077 0.02091 0.02099 0.02103 0.02108 0.02125 0.02136 0.02145 0.02166 0.13304 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16016 0.16647 0.22298 0.22476 0.23500 0.23532 0.23556 0.23914 0.24536 0.24813 0.25000 0.25000 0.25000 0.25127 0.29505 0.34214 0.34928 0.34969 0.35206 0.35254 0.35667 0.35865 0.36290 0.36889 0.37439 0.39621 0.41160 0.41651 0.41772 0.42239 0.43791 0.44960 0.45104 0.45346 0.45532 0.45986 0.46212 0.46842 0.49203 0.49310 0.49561 0.50377 0.51141 0.51174 0.52278 RFO step: Lambda=-2.18316663D-06. 1 2 0.00044510 0.00000025 0.00000022 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.71525 2.65401 2.65637 1.86899 2.65323 1.86917 2.65499 1.86906 2.69374 2.73825 2.68354 2.76035 2.62342 2.64820 2.68680 2.68283 2.05675 2.65601 2.06833 2.67542 2.07015 2.66994 2.07264 2.67207 2.07013 2.69349 2.06682 2.66218 2.66529 2.06369 1.85368 1.93961 1.93173 1.93494 1.85283 2.06511 2.36525 2.02791 1.91530 2.33997 1.92020 2.19268 2.17030 2.09684 2.09760 2.08875 1.88277 2.20246 2.19796 2.07610 2.11210 2.09498 2.02042 2.12385 2.13892 2.08415 2.09972 2.09931 2.08522 2.08182 2.11614 2.13696 2.02005 2.12617 2.10827 2.11891 2.05601 2.13043 2.03193 2.12082 2.13413 2.02779 2.12126 2.06617 2.10974 2.10727 -3.14158 0.00007 -0.00003 3.14156 0.00009 -3.14151 0.00006 -3.14154 -0.00004 3.14154 -0.00002 3.14158 3.14159 0.00001 0.00006 -3.14154 -3.14155 0.00003 0.00000 3.14158 -3.14157 0.00001 3.14135 -0.00027 -0.00032 3.14125 -0.00008 3.14152 3.14158 0.00000 -3.14159 0.00000 -0.00001 3.14159 3.14156 -0.00006 -0.00001 3.14155 -3.14157 0.00002 0.00000 3.14159 0.00000 3.14158 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00003 -3.14155 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00001 -0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14158 -0.00037 0.00020 0.00027 0.00012 0.00033 0.00014 0.00033 0.00012 0.00013 -0.00014 -0.00002 0.00015 0.00002 0.00010 0.00007 0.00014 -0.00010 0.00017 -0.00002 0.00010 -0.00019 -0.00008 -0.00015 -0.00014 -0.00010 -0.00006 -0.00008 0.00019 0.00014 -0.00016 -0.00005 0.00017 0.00013 0.00016 -0.00005 -0.00007 0.00013 -0.00001 0.00013 -0.00013 -0.00004 -0.00004 0.00007 0.00004 -0.00006 0.00002 0.00000 0.00012 -0.00013 0.00006 -0.00004 -0.00002 -0.00010 0.00001 0.00009 -0.00005 0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00005 -0.00003 0.00008 -0.00004 -0.00004 0.00008 -0.00012 0.00001 0.00011 -0.00013 0.00000 0.00013 -0.00018 0.00011 0.00007 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 0.00000 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 -0.00019 0.00024 0.00039 0.00016 0.00047 0.00018 0.00045 0.00018 -0.00012 -0.00013 -0.00011 -0.00019 0.00003 -0.00024 -0.00006 0.00005 -0.00016 -0.00008 -0.00009 -0.00017 -0.00007 -0.00027 -0.00005 -0.00024 -0.00004 -0.00031 -0.00001 -0.00026 -0.00021 -0.00001 0.00025 -0.00046 -0.00039 -0.00037 0.00013 -0.00021 0.00008 0.00037 -0.00021 -0.00016 -0.00028 0.00000 0.00028 0.00020 -0.00002 -0.00018 0.00011 0.00054 -0.00065 0.00001 0.00016 -0.00017 -0.00020 0.00011 0.00009 0.00000 -0.00013 0.00012 0.00002 -0.00018 0.00017 -0.00018 0.00009 0.00010 0.00002 -0.00021 0.00019 -0.00010 -0.00006 0.00016 -0.00009 -0.00011 0.00020 -0.00020 0.00013 0.00007 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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 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 -0.00099 0.00040 0.00053 0.00018 0.00062 0.00020 0.00064 0.00017 0.00051 -0.00046 0.00004 0.00036 0.00010 0.00031 0.00020 0.00032 -0.00015 0.00041 0.00000 0.00034 -0.00050 -0.00008 -0.00036 -0.00022 -0.00022 -0.00006 -0.00022 0.00055 0.00041 -0.00044 -0.00054 0.00104 0.00078 0.00096 -0.00020 -0.00022 0.00042 -0.00025 0.00078 -0.00053 0.00019 -0.00038 0.00019 0.00016 -0.00028 0.00012 -0.00022 0.00078 -0.00055 0.00023 -0.00017 -0.00006 -0.00031 -0.00011 0.00042 -0.00024 0.00015 0.00009 -0.00016 -0.00008 0.00024 -0.00018 -0.00016 0.00034 -0.00022 -0.00025 0.00047 -0.00045 0.00001 0.00044 -0.00051 -0.00001 0.00052 -0.00069 0.00047 0.00022 -0.00008 -0.00016 0.00007 0.00008 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00003 0.00001 0.00000 -0.00014 -0.00003 -0.00010 0.00001 0.00000 0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00010 0.00012 0.00019 0.00008 0.00008 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00118 0.00064 0.00092 0.00034 0.00109 0.00037 0.00109 0.00035 0.00040 -0.00059 -0.00008 0.00017 0.00013 0.00006 0.00014 0.00037 -0.00030 0.00033 -0.00008 0.00017 -0.00056 -0.00034 -0.00041 -0.00046 -0.00026 -0.00036 -0.00023 0.00029 0.00020 -0.00044 -0.00029 0.00058 0.00039 0.00059 -0.00007 -0.00044 0.00051 0.00012 0.00057 -0.00069 -0.00009 -0.00038 0.00047 0.00036 -0.00030 -0.00005 -0.00012 0.00132 -0.00120 0.00024 -0.00001 -0.00023 -0.00051 0.00000 0.00051 -0.00024 0.00002 0.00022 -0.00014 -0.00026 0.00041 -0.00036 -0.00008 0.00044 -0.00020 -0.00046 0.00066 -0.00055 -0.00005 0.00060 -0.00059 -0.00012 0.00072 -0.00088 0.00060 0.00029 -0.00007 -0.00015 0.00007 0.00007 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00003 0.00001 0.00000 -0.00013 -0.00003 -0.00010 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00010 0.00012 0.00018 0.00008 0.00007 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.71407 2.65466 2.65729 1.86933 2.65432 1.86955 2.65608 1.86941 2.69414 2.73765 2.68347 2.76052 2.62355 2.64826 2.68694 2.68320 2.05645 2.65634 2.06825 2.67559 2.06959 2.66959 2.07223 2.67160 2.06987 2.69312 2.06660 2.66247 2.66549 2.06325 1.85339 1.94019 1.93213 1.93553 1.85276 2.06467 2.36575 2.02803 1.91588 2.33928 1.92011 2.19230 2.17077 2.09719 2.09730 2.08869 1.88265 2.20378 2.19676 2.07634 2.11209 2.09475 2.01991 2.12385 2.13943 2.08391 2.09974 2.09953 2.08507 2.08156 2.11655 2.13660 2.01998 2.12661 2.10807 2.11845 2.05667 2.12988 2.03188 2.12142 2.13354 2.02766 2.12198 2.06529 2.11034 2.10756 3.14154 -0.00008 0.00004 -3.14156 0.00006 -3.14154 0.00004 -3.14156 -0.00002 3.14156 0.00002 -3.14157 -3.14158 0.00001 -0.00007 -3.14157 3.14154 0.00004 0.00000 -3.14159 3.14157 -0.00001 3.14134 -0.00025 -0.00022 3.14137 0.00009 -3.14159 -3.14153 -0.00003 3.14158 -0.00001 -0.00001 3.14158 3.14157 -0.00004 -0.00002 3.14155 -3.14158 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14158 0.00000 3.14159 0.00001 -0.00001 -3.14159 -3.14159 0.00001 0.00003 -3.14156 3.14159 0.00000 0.00000 -3.14158 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00001 -0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000090 0.002992 0.000445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.123228e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 18 6 7 14 26 16 27 17 28 7 9 10 8 9 11 12 13 19 15 20 14 21 17 22 16 23 15 24 18 18 25 1.4369 1.4044 1.4057 0.989 1.404 0.9891 1.405 0.9891 1.4255 1.449 1.4201 1.4607 1.3883 1.4014 1.4218 1.4197 1.0884 1.4055 1.0945 1.4158 1.0955 1.4129 1.0968 1.414 1.0955 1.4253 1.0937 1.4088 1.4104 1.0921 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 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 6 14 16 17 7 7 9 1 1 8 1 1 5 6 6 12 5 5 6 5 5 15 7 7 14 8 8 17 8 8 16 2 2 11 10 10 14 3 3 13 4 4 12 16 16 17 1 2 3 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 7 26 27 28 9 10 10 8 9 9 5 11 11 12 13 13 6 19 19 15 20 20 14 21 21 17 22 22 16 23 23 11 15 15 14 24 24 13 18 18 12 18 18 17 25 25 106.2081 111.1314 110.68 110.8639 106.1593 118.3221 135.5186 116.1907 109.7388 134.0704 110.0193 125.6315 124.3493 120.14 120.1837 119.6763 107.8745 126.1918 125.9337 118.9518 121.0145 120.0337 115.7614 121.6876 122.5511 119.4132 120.3053 120.2815 119.4742 119.2798 121.2461 122.4389 115.7406 121.8206 120.7949 121.4046 117.8004 122.0647 116.4213 121.514 122.2769 116.1837 121.5395 118.3829 120.8794 120.7378 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 7 6 6 26 26 27 27 28 28 9 9 10 10 7 7 10 10 7 7 9 9 1 1 9 9 1 1 8 8 1 1 5 5 6 6 13 13 6 6 12 12 5 5 20 20 7 7 21 21 8 8 22 22 8 8 23 23 2 2 11 11 3 3 13 13 4 4 12 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 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 6 6 7 7 14 14 16 16 17 17 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 8 9 5 11 11 15 13 18 12 18 1 11 1 11 6 19 6 19 15 20 15 20 12 13 12 13 5 19 5 19 14 21 14 21 17 22 17 22 16 23 16 23 14 24 14 24 2 15 2 15 4 18 4 18 3 18 3 18 10 24 10 24 17 25 17 25 16 25 16 180.0008 0.0039 -0.0017 -180.0021 0.005 -179.9951 0.0034 -179.9968 -0.0023 179.9972 -0.001 -180.0006 -180.0001 0.0004 0.0035 -179.997 180.0023 0.0018 0.0 -180.0005 180.0013 0.0008 179.986 -0.0153 -0.0182 179.9806 -0.0046 -180.0041 -180.0007 -0.0002 180.0001 0.0001 -0.0004 179.9996 179.9982 -0.0035 -0.0006 179.9977 -179.9986 0.0011 0.0002 -180.0001 -0.0002 -180.0005 180.0003 0.0 180.0 0.0002 0.0 -179.9999 -179.9999 0.0006 0.0017 -179.9977 180.0 0.0003 0.0003 -179.9994 -179.9997 0.0005 0.0002 180.0004 179.9999 0.0005 -0.0003 -179.9998 -179.9996 -0.0002 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:10,15,12,13,9,18,11,5,8,14,17,16,6,7,2,4,3,1/E:(3,4)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s5s6;s5;s7;s8;s8;s2s11;s10s14;s3s13;s4s12;s16s17;s9;s10;s11;s12;s13;s15;s18;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876308 0.000000 5.004483 9.638980 0.000000 6.098102 10.753306 4.675769 0.000000 2.314709 4.136719 7.068355 6.852659 0.000000 1.433137 5.864269 4.902197 4.895125 2.266194 0.000000 1.389751 3.632700 6.392925 7.137120 1.425949 2.242051 0.000000 2.425921 7.214038 3.682966 3.683257 3.717093 1.458819 3.586671 0.000000 2.311401 5.548162 6.224627 5.436026 1.445253 1.368789 2.291129 2.610917 0.000000 3.623501 3.626684 8.468548 8.046224 1.403781 3.657676 2.438358 5.096070 2.633321 0.000000 2.472145 2.421876 7.248076 8.480221 2.492031 3.599961 1.394155 4.860994 3.640350 2.890793 0.000000 3.723476 8.327669 4.160418 2.426190 4.486365 2.469717 4.711718 1.404030 3.119587 5.752770 6.062056 0.000000 2.744591 7.584062 2.425826 4.156430 4.658850 2.477241 4.117802 1.401775 3.812461 6.062168 5.162454 2.439595 0.000000 3.673069 1.368889 8.589236 9.415676 2.772557 4.542516 2.346515 5.928207 4.179282 2.431030 1.398862 6.993202 6.415654 0.000000 4.141428 2.341592 9.142293 9.249449 2.401851 4.591794 2.763294 6.049072 3.818340 1.386913 2.486367 6.887865 6.814341 1.420424 0.000000 4.149750 8.977447 1.368541 3.607247 5.996028 3.754279 5.521509 2.413337 5.013684 7.398247 6.555729 2.792996 1.405207 7.819984 8.203218 0.000000 4.836804 9.599250 3.607771 1.369246 5.865518 3.748127 5.966626 2.412277 4.520783 7.152473 7.268580 1.405832 2.788379 8.289142 8.262660 2.382550 0.000000 5.052565 9.928042 2.338722 2.337116 6.544339 4.292123 6.346767 2.833318 5.343008 7.909648 7.521884 2.464889 2.462151 8.691103 8.881246 1.400008 1.399646 0.000000 3.353888 6.359565 6.743497 5.130770 2.239787 2.198160 3.327604 3.062220 1.073890 3.055818 4.633850 3.081350 4.414844 5.003547 4.393747 5.443958 4.457052 5.504654 0.000000 4.482479 4.500672 9.122919 8.143167 2.167962 4.224578 3.432462 5.581347 2.978146 1.089624 3.980412 6.000725 6.697197 3.427307 2.159870 7.965577 7.403212 8.312351 3.012890 0.000000 2.778382 2.737927 7.034015 8.870689 3.472922 4.124849 2.170843 5.189319 4.454780 3.972206 1.081468 6.501298 5.199828 2.191669 3.478635 6.535285 7.587850 7.644979 5.498356 5.061811 0.000000 4.105366 8.330814 5.242928 2.694060 4.277764 2.694555 4.827663 2.169277 2.833544 5.388530 6.219894 1.082852 3.423727 6.966592 6.641781 3.875792 2.169708 3.440353 2.436905 5.449108 6.815904 0.000000 2.357363 6.944195 2.705810 5.242964 4.577875 2.694255 3.727412 2.161297 4.054294 5.944173 4.544263 3.421834 1.086642 5.884215 6.490216 2.178360 3.875021 3.445953 4.852500 6.720825 4.397915 4.319904 0.000000 5.230114 2.515138 10.230756 10.200291 3.404565 5.639726 3.850546 7.098529 4.768594 2.166300 3.445316 7.875268 7.897466 2.161757 1.088715 9.282825 9.264171 9.931751 5.212812 2.518308 4.348035 7.552681 7.577904 0.000000 6.109493 10.985273 2.574468 2.571263 7.630056 5.378995 7.420298 3.920193 6.414315 8.992193 8.572129 3.451017 3.449062 9.761775 9.967866 2.177110 2.176621 1.086875 6.525812 9.375996 8.648695 4.339302 4.347532 11.018598 0.000000 4.943248 0.991185 9.434616 10.985184 4.661902 6.101924 3.872639 7.355697 5.999590 4.391764 2.504987 8.566595 7.542519 1.972873 3.211847 8.903966 9.766637 9.957187 6.900541 5.343077 2.400607 8.690211 6.788724 3.498750 10.985783 0.000000 4.712116 9.103495 0.991775 5.520528 6.920867 4.897702 6.069860 3.892669 6.261952 8.296820 6.766322 4.655270 2.503730 8.144160 8.832271 1.971119 4.349069 3.202369 6.916495 9.045111 6.426181 5.725824 2.357182 9.917716 3.555377 8.815427 0.000000 6.214444 10.658140 5.521097 0.990693 6.625059 4.891194 7.104256 3.895657 5.180876 7.712333 8.483999 2.505244 4.653325 9.298397 8.984833 4.349841 1.972272 3.201123 4.694277 7.684077 8.986362 2.347359 5.725817 9.878632 3.551565 10.976894 6.308445 0.000000 1.1510313 0.1827641 0.1577207 -9.97025 -9.96907 -9.96789 -9.96717 -9.92912 -9.91705 -9.91651 -9.91524 -9.91165 -9.90623 -9.90345 -9.89999 -9.89568 -1.02247 -0.99098 -0.98548 -0.98327 -0.79376 -0.78777 -0.74252 -0.70936 -0.69285 -0.67523 -0.66017 -0.60576 -0.58939 -0.56091 -0.55616 -0.53592 -0.52610 -0.48208 -0.47548 -0.47175 -0.45271 -0.43894 -0.41780 -0.41115 -0.41050 -0.39971 -0.39596 -0.37789 -0.36345 -0.36170 -0.35804 -0.34926 -0.33981 -0.33979 -0.31786 -0.30934 -0.30825 -0.30224 -0.30046 -0.29131 -0.25172 -0.22165 -0.21353 -0.19457 -0.17976 -0.07280 -0.03632 -0.01938 -0.01043 0.02383 0.02468 0.03344 0.03677 0.06502 0.08326 0.09272 0.10988 0.11661 0.12141 0.12609 0.13736 0.15416 0.16132 0.16826 0.18282 0.19166 0.19689 0.20756 0.21772 0.22268 0.23356 0.23664 0.24864 0.25014 0.25825 0.27120 0.27500 0.28907 0.29691 0.29990 0.31038 0.31343 0.32757 0.33057 0.33917 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13236 0.85927 0.95223 0.90775 1.01293 1.16327 1.25160 0.20772 0.34414 0.46067 1.13226 0.85948 0.94656 0.88900 1.13206 1.02832 1.31395 0.36942 0.22749 0.52525 1.13226 0.85948 0.94628 0.89059 1.17611 0.98536 1.31302 0.39827 0.20280 0.52572 1.13225 0.85948 0.94630 0.89025 1.17332 0.98695 1.31451 0.40615 0.19414 0.52662 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0.28674 0.88894 0.85643 0.80152 -0.07342 -0.10367 0.19723 1.17423 0.81409 0.74298 0.55775 0.94488 0.89493 0.83051 0.18355 0.14329 0.24861 0.51755 0.21897 0.51750 0.23151 0.51456 0.22911 0.51975 0.25413 0.51346 0.22291 0.51258 0.23099 0.50768 0.20958 0.48257 0.15920 0.48183 0.16032 0.48301 0.16143 2.2790 0.0605 -0.0004 2.2798 -120.7407 -75.1685 -109.6138 10.6234 0.0046 0.0005 -18.8997 26.6725 -7.7728 10.6234 0.0046 0.0005 74.5042 7.7443 -0.0012 15.6101 10.6460 -0.0122 -1.6954 2.7916 -0.0067 -0.0282 -7778.3294 -831.2946 -114.7466 181.2874 0.2756 137.4200 0.0108 0.1748 -0.0113 -1067.4994 -1253.2466 -232.0434 -0.0516 0.0822 3.9083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:10,15,12,13,9,18,11,5,8,14,17,16,6,7,2,4,3,1/E:(3,4)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s5s6;s5;s7;s8;s8;s2s11;s10s14;s3s13;s4s12;s16s17;s9;s10;s11;s12;s13;s15;s18;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955615 0.000000 5.102771 9.810988 0.000000 6.197177 10.923815 4.780116 0.000000 2.318429 4.225252 7.162349 6.923363 0.000000 1.436850 5.968569 4.962055 4.965593 2.293850 0.000000 1.404443 3.703624 6.506185 7.237492 1.425465 2.272342 0.000000 2.459857 7.329114 3.748607 3.751649 3.743625 1.460713 3.631908 0.000000 2.310659 5.639129 6.301985 5.497501 1.449017 1.388252 2.298110 2.623322 0.000000 3.641352 3.702773 8.579119 8.123226 1.420069 3.702343 2.443210 5.138040 2.655655 0.000000 2.495884 2.472929 7.376252 8.593001 2.500001 3.635715 1.401364 4.916440 3.654807 2.891385 0.000000 3.772814 8.457951 4.222361 2.467825 4.525162 2.498159 4.769716 1.421795 3.148772 5.804426 6.129542 0.000000 2.809355 7.727343 2.465476 4.222294 4.714683 2.496895 4.195769 1.419694 3.848272 6.134445 5.254415 2.456778 0.000000 3.725092 1.405689 8.739824 9.551426 2.822698 4.616755 2.385963 6.013122 4.233541 2.461351 1.415769 7.090591 6.532704 0.000000 4.170229 2.397464 9.269002 9.350495 2.433999 4.648467 2.776826 6.108594 3.855431 1.405498 2.482729 6.958941 6.904908 1.425333 0.000000 4.223309 9.129531 1.404027 3.679832 6.060382 3.786806 5.608132 2.447524 5.060647 7.478549 6.657465 2.819358 1.413998 7.945935 8.302190 0.000000 4.906760 9.745858 3.681391 1.404959 5.915102 3.786467 6.042292 2.447605 4.557996 7.213077 7.356964 1.412870 2.818551 8.402970 8.345379 2.421346 0.000000 5.109437 10.064061 2.390849 2.389959 6.585317 4.309832 6.413091 2.849119 5.368826 7.964555 7.603661 2.463777 2.463022 8.797132 8.957125 1.408767 1.410411 0.000000 3.361654 6.479010 6.793672 5.139321 2.268644 2.210256 3.353146 3.047605 1.088386 3.107076 4.669009 3.068425 4.424520 5.083044 4.461096 5.459448 4.447519 5.491191 0.000000 4.512541 4.568111 9.244391 8.224336 2.194598 4.285300 3.447589 5.635642 3.018853 1.094513 3.985811 6.063934 6.779164 3.451945 2.171010 8.055986 7.471820 8.376674 3.085018 0.000000 2.802819 2.771705 7.161200 8.996009 3.490364 4.158741 2.185565 5.248294 4.475628 3.986781 1.095477 6.574854 5.292951 2.207588 3.486484 6.639636 7.685288 7.734170 5.538345 5.081243 0.000000 4.147828 8.450564 5.318884 2.726836 4.305703 2.727097 4.874360 2.190491 2.857092 5.426255 6.274339 1.096795 3.453483 7.050835 6.699565 3.916117 2.182191 3.453849 2.412997 5.497821 6.879283 0.000000 2.418415 7.084328 2.739332 5.317725 4.634265 2.707348 3.805315 2.176425 4.088007 6.018256 4.638990 3.445582 1.095467 6.001043 6.581510 2.192352 3.913994 3.458319 4.869493 6.803767 4.492000 4.354425 0.000000 5.263945 2.563387 10.362207 10.298001 3.438902 5.700146 3.869489 7.160470 4.808376 2.184871 3.450154 7.946876 7.991851 2.163774 1.093716 9.385270 9.346395 10.009152 5.283502 2.523264 4.363455 7.609354 7.674632 0.000000 6.172592 11.127838 2.613670 2.608480 7.675927 5.401889 7.492837 3.941177 6.444855 9.051591 8.661447 3.452946 3.453460 9.874290 10.049065 2.180914 2.180900 1.092058 6.515317 9.444020 8.746400 4.354376 4.363283 11.101084 0.000000 4.992667 0.989029 9.577321 11.129210 4.718561 6.170811 3.915047 7.439533 6.057291 4.441646 2.536324 8.665786 7.655922 1.989107 3.246335 9.026901 9.884807 10.065226 6.985273 5.389384 2.416187 8.779810 6.900315 3.538551 11.101290 0.000000 4.785070 9.254899 0.989124 5.606230 6.989536 4.927146 6.160085 3.927787 6.310116 8.383043 6.876605 4.690297 2.518821 8.273974 8.936240 1.982557 4.399876 3.232385 6.941367 9.140326 6.538089 5.774090 2.369521 10.027565 3.584984 8.941399 0.000000 6.280500 10.794450 5.608900 0.989062 6.666185 4.937267 7.170681 3.936769 5.217489 7.759336 8.560080 2.526208 4.695131 9.399131 9.053910 4.402141 1.985437 3.233869 4.681900 7.737780 9.074785 2.360485 5.775198 9.944158 3.580736 11.085725 6.373589 0.000000 1.1224313 0.1779961 0.1536328 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7066 LenP2D= 23448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -839.034900937592 -839.106407706391 -0.071506768799 -839.263168828208 -0.156761121817 -839.277604211523 -0.014435383315 -839.317326938530 -0.039722727007 -839.318928012778 -0.001601074247 -839.319021691550 -0.000093678772 -839.319045740108 -0.000024048558 -839.319087586279 -0.000041846171 -839.319087276098 0.000000310181 -839.319087848981 -0.000000572883 -839.319087879014 -0.000000030033 -839.319087889638 -0.000000010624 -839.319087889887 -0.000000000250 -839.319087889915 -0.000000000028 -839.319087889932 -0.000000000017 -839.319087890 16 8.361526945915e+02 -4.319286245499e+03 1.464740033577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.96633897e-01 2.37995236e-02 -1.70768262e-04 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001534562 -0.003725845 0.000002047 0.025704866 0.019270751 -0.000007524 -0.007983397 0.029560601 0.000006657 -0.017444093 -0.025205517 -0.000007925 -0.009040502 0.006524162 -0.000036896 -0.018958865 0.014619738 -0.000020204 0.004658845 -0.001522698 0.000021071 0.016281357 -0.007052763 -0.000010682 0.012809674 -0.001543268 0.000039762 -0.003016594 -0.011554193 -0.000008749 -0.007572478 -0.006602717 0.000001495 -0.007431247 0.003417696 0.000002166 -0.004328782 0.003468828 -0.000000585 0.000114690 -0.009252419 0.000023260 0.004295548 0.002874242 -0.000008501 0.001817364 -0.006869337 -0.000005344 0.005089109 0.003432956 -0.000001329 0.005811789 0.000217175 0.000003871 -0.005445795 -0.008757656 0.000003041 0.001397995 -0.003429836 0.000004414 0.000196559 0.008950526 -0.000004914 0.002763628 -0.008396070 -0.000001035 0.003268847 0.003987138 0.000002630 0.003139109 0.000193591 0.000001970 -0.002417100 0.000237563 0.000000545 0.000620536 -0.002532155 -0.000003633 -0.001908193 -0.002419434 0.000001810 -0.000888307 0.002108941 0.000002582 0.029560601 0.007750660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.326407708103 -839.326421662109 -0.000013954006 -839.326422348034 -0.000000685925 -839.326429645564 -0.000007297530 -839.326429844024 -0.000000198460 -839.326429861392 -0.000000017367 -839.326429865951 -0.000000004559 -839.326429866189 -0.000000000238 -839.326429866207 -0.000000000018 -839.326429866229 -0.000000000022 -839.326429866 10 8.354123342019e+02 -4.291793796156e+03 1.451370949806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85928 0.95181 0.90946 1.00218 1.16634 1.25198 0.21098 0.34976 0.46232 1.13231 0.85944 0.94906 0.89944 1.11409 1.02242 1.31679 0.37914 0.22733 0.53182 1.13231 0.85944 0.94890 0.90073 1.16305 0.97476 1.31630 0.39394 0.21560 0.53211 1.13231 0.85944 0.94905 0.90073 1.15676 0.97897 1.31785 0.40705 0.20186 0.53291 1.17428 0.81396 0.75133 0.41047 0.92267 0.89417 0.82057 -0.13599 -0.18692 0.23217 1.17445 0.81380 0.77093 0.38258 0.89254 0.78290 0.85247 -0.13199 -0.00770 0.22535 1.17439 0.81383 0.77045 0.32566 0.78376 0.93014 0.83791 -0.02517 -0.02923 0.19622 1.17433 0.81386 0.75502 0.44402 0.89730 0.92945 0.78711 -0.14579 -0.31117 0.20691 1.17426 0.81406 0.73838 0.57337 0.89267 0.94122 0.81779 0.06216 0.19688 0.26326 1.17437 0.81407 0.74915 0.56304 0.90526 0.94520 0.76259 0.04292 0.18652 0.24490 1.17423 0.81416 0.73530 0.56451 0.89368 0.93211 0.84161 0.10601 0.19387 0.28052 1.17423 0.81407 0.73362 0.58627 0.89592 0.91982 0.84183 0.13192 0.22693 0.28624 1.17424 0.81407 0.73518 0.58643 0.90544 0.92160 0.82851 0.11906 0.24028 0.27775 1.17448 0.81404 0.77492 0.32540 0.80252 0.90731 0.80957 -0.02711 -0.09422 0.20352 1.17434 0.81414 0.74884 0.54154 0.94509 0.88970 0.79392 0.14838 0.05125 0.25205 1.17447 0.81398 0.77442 0.31547 0.93532 0.79147 0.79884 -0.12447 -0.05240 0.20330 1.17447 0.81395 0.77409 0.31467 0.87927 0.84493 0.80064 -0.07109 -0.09302 0.20177 1.17426 0.81411 0.74353 0.56585 0.94468 0.88948 0.82115 0.17545 0.13279 0.24948 0.51190 0.23329 0.51485 0.23651 0.50901 0.24364 0.51414 0.26718 0.51001 0.23214 0.51053 0.23728 0.50580 0.21645 0.48457 0.15829 0.48431 0.15900 0.48492 0.16075 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.296479 -0.431836 -0.437131 -0.436921 0.303290 0.244678 0.222031 0.448965 -0.474043 -0.388026 -0.535999 -0.610852 -0.602561 0.309584 -0.359246 0.369603 0.360300 -0.510771 0.254808 0.248638 0.247349 0.218681 0.257852 0.252184 0.277744 0.357139 0.356696 0.354325 0.00000 8.93279715e-01 -2.24335199e-02 -4.57982897e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2705 -0.0570 -0.0001 2.2712 -122.9949 -75.8900 -110.1528 10.1363 0.0016 0.0001 -19.9823 27.1226 -7.1403 10.1363 0.0016 0.0001 74.7652 6.4657 -0.0019 18.7012 8.9261 -0.0066 -1.8241 2.6466 -0.0027 -0.0134 -8085.2072 -855.6546 -115.7453 161.3130 0.1829 139.0926 0.0003 0.1366 -0.0105 -1114.8789 -1291.9523 -237.8201 -0.0305 0.0413 2.9919 0 -839.3264299 5.834E-9 1.883E-4 -14.8563659,20.1649705,-5.3086045,7.5360715,0.0011623,0.0000535 C01 [X(C14H10O4)] 0.8932797 -0.0224335 -0.0000458 @ -0.000452772 -0.000190704 -0.000004179 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-0.000148945 0.000000312 232.1473999999999 AuxInfo=1/0/N:10,15,12,13,9,18,11,5,8,14,17,16,6,7,2,4,3,1/E:(3,4)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s5s6;s5;s7;s8;s8;s2s11;s10s14;s3s13;s4s12;s16s17;s9;s10;s11;s12;s13;s15;s18;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000185848 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:10,15,12,13,9,18,11,5,8,14,17,16,6,7,2,4,3,1/E:(3,4)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s5s6;s5;s7;s8;s8;s2s11;s10s14;s3s13;s4s12;s16s17;s9;s10;s11;s12;s13;s15;s18;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6289.inp" -scrdir="/scratch/" chk=000185848-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 000185848 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000569 0.000188 0.004003 0.000776 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.577236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.6841034623 200 472 200 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:10,15,12,13,9,18,11,5,8,14,17,16,6,7,2,4,3,1/E:(3,4)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s5s6;s5;s7;s8;s8;s2s11;s10s14;s3s13;s4s12;s16s17;s9;s10;s11;s12;s13;s15;s18;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955615 0.000000 5.102771 9.810988 0.000000 6.197176 10.923815 4.780115 0.000000 2.318429 4.225252 7.162349 6.923363 0.000000 1.436850 5.968570 4.962055 4.965592 2.293850 0.000000 1.404443 3.703624 6.506185 7.237492 1.425465 2.272343 0.000000 2.459857 7.329114 3.748608 3.751649 3.743624 1.460712 3.631908 0.000000 2.310658 5.639130 6.301985 5.497501 1.449017 1.388252 2.298110 2.623321 0.000000 3.641352 3.702773 8.579119 8.123226 1.420069 3.702343 2.443210 5.138040 2.655655 0.000000 2.495885 2.472928 7.376253 8.593001 2.500001 3.635716 1.401364 4.916440 3.654807 2.891384 0.000000 3.772813 8.457950 4.222360 2.467825 4.525162 2.498158 4.769717 1.421794 3.148772 5.804426 6.129542 0.000000 2.809355 7.727343 2.465476 4.222294 4.714683 2.496895 4.195769 1.419694 3.848272 6.134445 5.254416 2.456778 0.000000 3.725092 1.405689 8.739824 9.551426 2.822699 4.616756 2.385963 6.013122 4.233542 2.461351 1.415769 7.090592 6.532704 0.000000 4.170230 2.397464 9.269002 9.350495 2.433999 4.648467 2.776826 6.108593 3.855431 1.405497 2.482729 6.958940 6.904908 1.425334 0.000000 4.223309 9.129531 1.404026 3.679832 6.060383 3.786806 5.608132 2.447525 5.060647 7.478549 6.657465 2.819358 1.413998 7.945935 8.302190 0.000000 4.906760 9.745858 3.681392 1.404958 5.915102 3.786467 6.042292 2.447606 4.557996 7.213077 7.356965 1.412870 2.818552 8.402970 8.345379 2.421347 0.000000 5.109436 10.064060 2.390850 2.389959 6.585316 4.309831 6.413091 2.849119 5.368825 7.964555 7.603661 2.463776 2.463022 8.797132 8.957124 1.408768 1.410411 0.000000 3.361653 6.479010 6.793671 5.139321 2.268644 2.210255 3.353146 3.047604 1.088386 3.107076 4.669009 3.068425 4.424520 5.083044 4.461095 5.459448 4.447519 5.491190 0.000000 4.512541 4.568111 9.244391 8.224336 2.194597 4.285300 3.447590 5.635642 3.018853 1.094513 3.985810 6.063934 6.779164 3.451946 2.171010 8.055986 7.471820 8.376673 3.085018 0.000000 2.802819 2.771705 7.161200 8.996009 3.490364 4.158741 2.185565 5.248294 4.475628 3.986781 1.095478 6.574854 5.292951 2.207588 3.486485 6.639636 7.685288 7.734170 5.538344 5.081243 0.000000 4.147827 8.450564 5.318884 2.726837 4.305703 2.727096 4.874360 2.190490 2.857092 5.426255 6.274339 1.096796 3.453483 7.050835 6.699565 3.916118 2.182191 3.453849 2.412997 5.497821 6.879283 0.000000 2.418415 7.084328 2.739332 5.317725 4.634265 2.707348 3.805315 2.176425 4.088007 6.018255 4.638990 3.445582 1.095467 6.001043 6.581509 2.192352 3.913995 3.458319 4.869492 6.803766 4.491999 4.354425 0.000000 5.263945 2.563387 10.362206 10.298000 3.438901 5.700146 3.869489 7.160469 4.808376 2.184870 3.450154 7.946876 7.991850 2.163775 1.093716 9.385270 9.346395 10.009151 5.283502 2.523263 4.363455 7.609353 7.674631 0.000000 6.172591 11.127838 2.613670 2.608480 7.675926 5.401889 7.492837 3.941177 6.444855 9.051591 8.661448 3.452945 3.453460 9.874290 10.049065 2.180915 2.180901 1.092059 6.515317 9.444019 8.746400 4.354376 4.363283 11.101084 0.000000 4.992668 0.989029 9.577321 11.129210 4.718561 6.170811 3.915047 7.439534 6.057292 4.441647 2.536324 8.665787 7.655923 1.989107 3.246336 9.026901 9.884808 10.065226 6.985273 5.389384 2.416187 8.779811 6.900315 3.538551 11.101291 0.000000 4.785070 9.254899 0.989124 5.606230 6.989536 4.927146 6.160085 3.927788 6.310116 8.383044 6.876606 4.690297 2.518821 8.273974 8.936240 1.982557 4.399876 3.232386 6.941367 9.140326 6.538089 5.774090 2.369521 10.027565 3.584984 8.941399 0.000000 6.280500 10.794450 5.608900 0.989062 6.666186 4.937267 7.170681 3.936769 5.217489 7.759337 8.560080 2.526209 4.695131 9.399132 9.053909 4.402142 1.985436 3.233868 4.681900 7.737780 9.074786 2.360485 5.775198 9.944158 3.580736 11.085725 6.373589 0.000000 C14H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:10,15,12,13,9,18,11,5,8,14,17,16,6,7,2,4,3,1/E:(3,4)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1;s1s5;s6;s5s6;s5;s7;s8;s8;s2s11;s10s14;s3s13;s4s12;s16s17;s9;s10;s11;s12;s13;s15;s18;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1224313 0.1779960 0.1536328 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= 8256 NPrTT= 43186 LenC2= 7066 LenP2D= 23448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.97D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -839.058052777395 -839.117592572250 -0.059539794855 -839.272621127441 -0.155028555190 -839.283698127678 -0.011077000237 -839.324415853190 -0.040717725512 -839.326278346251 -0.001862493062 -839.326391729886 -0.000113383634 -839.326413395970 -0.000021666084 -839.326430323599 -0.000016927630 -839.326429849340 0.000000474260 -839.326430603264 -0.000000753924 -839.326430627878 -0.000000024614 -839.326430640928 -0.000000013050 -839.326430641290 -0.000000000362 -839.326430641328 -0.000000000038 -839.326430641342 -0.000000000014 -839.326430641 16 8.354123014955e+02 -4.291793732964e+03 1.451370897365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 1.11D+03 2.91D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 1.98D+02 2.86D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 9.84D-01 1.11D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.05D-03 4.00D-03. 74 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 2.48D-07 4.59D-05. 17 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 2.34D-11 4.55D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 2.88D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.377 -2.458 181.595 -0.009 0.000 64.904 641.685 -22.558 406.909 -0.015 -0.002 95.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.100S 2017-10-10T07:12:44.000+02:00 -18.83010 -18.80197 -18.79703 -18.79557 -9.98128 -9.97668 -9.97529 -9.97348 -9.97258 -9.93785 -9.92325 -9.92322 -9.92155 -9.91724 -9.91272 -9.91249 -9.90880 -9.90398 -1.01786 -0.97964 -0.97589 -0.97377 -0.79210 -0.78630 -0.74025 -0.70973 -0.69042 -0.67741 -0.65986 -0.60372 -0.58465 -0.56151 -0.55411 -0.53285 -0.52043 -0.48147 -0.47432 -0.47083 -0.45277 -0.44019 -0.41815 -0.41084 -0.40892 -0.40107 -0.39606 -0.37321 -0.36081 -0.35728 -0.35641 -0.35234 -0.33963 -0.33399 -0.32056 -0.31371 -0.30969 -0.30472 -0.30144 -0.29023 -0.25230 -0.22308 -0.21753 -0.19955 -0.18314 -0.07984 -0.04106 -0.02721 -0.01667 0.02294 0.02365 0.02687 0.03551 0.05377 0.07993 0.08278 0.10302 0.10927 0.11372 0.12038 0.13111 0.14268 0.15396 0.16075 0.16882 0.18037 0.19212 0.20116 0.21258 0.21755 0.22288 0.22602 0.24099 0.24959 0.25300 0.26777 0.26995 0.28506 0.29541 0.29568 0.30339 0.30878 0.32627 0.32630 0.33169 0.34289 0.34409 0.35140 0.35689 0.36033 0.36269 0.36615 0.37950 0.37969 0.38619 0.39353 0.40020 0.40538 0.40979 0.41748 0.42213 0.43335 0.43985 0.44879 0.44965 0.47024 0.47226 0.50292 0.50399 0.51591 0.52442 0.54117 0.54948 0.57019 0.58874 0.60873 0.62542 0.63538 0.65105 0.66793 0.67321 0.67375 0.68542 0.69377 0.70085 0.71558 0.71780 0.73888 0.75873 0.77700 0.77989 0.79251 0.83188 0.85547 0.86529 0.89410 0.90370 0.92403 0.93973 0.94698 0.96920 0.97336 0.98896 1.00972 1.02609 1.04506 1.05580 1.07581 1.08523 1.10594 1.11330 1.12849 1.17330 1.21772 1.24810 1.29053 1.29694 1.37869 1.41536 1.42557 1.68725 1.70683 1.74146 1.77891 22.23169 22.39868 22.48939 22.50305 22.52206 22.56412 22.59684 22.64507 22.67553 22.68096 22.70105 22.73458 22.76650 22.78660 41.50029 41.50619 41.52660 41.54073 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.296482 -0.431838 -0.437127 -0.436923 0.303308 0.244657 0.222014 0.448947 -0.474048 -0.388007 -0.536001 -0.610859 -0.602529 0.309590 -0.359253 0.369590 0.360318 -0.510770 0.254806 0.248636 0.247348 0.218683 0.257853 0.252184 0.277743 0.357139 0.356698 0.354324 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 O C C C C C C C C C C C C C C -0.296482 -0.074699 -0.080429 -0.082598 0.303308 0.244657 0.222014 0.448947 -0.219242 -0.139371 -0.288653 -0.392176 -0.344676 0.309590 -0.107069 0.369590 0.360318 -0.233027 0.00000 8.92922073e-01 -3.42478056e-02 -4.47359555e-05 3.32377298e+02 -2.45836711e+00 1.81595200e+02 -8.84206254e-03 2.19738089e-04 6.49035194e+01 -7.5969 -7.0145 -0.9756 -0.0002 0.0008 0.0011 25.3301 51.4033 73.9757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3185 51.4026 73.9736 138.9347 202.8138 216.5442 223.5867 228.1092 245.6594 285.5240 330.4886 345.6635 348.5735 357.6744 368.5716 370.1519 431.4837 458.2590 485.5342 500.5961 536.1220 554.4071 562.9879 594.4845 607.5794 614.1556 660.0600 678.3024 731.8131 741.0939 780.7636 804.9927 818.9767 824.0627 839.5368 850.3506 851.7428 866.0243 893.9512 944.3228 949.6906 972.1311 979.7597 1054.6440 1099.8959 1114.0934 1119.5104 1150.9386 1152.6832 1171.1984 1196.2750 1201.2514 1234.2506 1291.4661 1299.4075 1301.8681 1337.7292 1407.2356 1429.3872 1434.0985 1447.6192 1478.4372 1505.4652 1584.2039 1601.9729 1612.5840 1626.6332 1636.9302 3127.7267 3146.4411 3147.5089 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