Gaussian 09 GINC-KIMIK2074 CBGUSER 000254256 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,10,12,9,13,7,15,5,8,6,14,11,16,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:31OO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s5;s2s6;s8s9;s10;s3s11s13;;s1s4s15;s15;s15;s17;s18;s19s20;s7;s9;s10;s12;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1875.inp" -scrdir="/scratch/" chk=000254256.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254256 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 16 16 16 16 12 12 12 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 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 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 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 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 15 15 15 17 17 18 18 19 19 20 20 21 8 16 11 14 16 6 7 10 9 11 8 22 12 12 23 13 24 14 25 14 26 16 17 18 19 27 20 28 21 29 21 30 31 1.3878 1.4063 1.2064 1.2042 1.2026 1.4102 1.4014 1.4723 1.4079 1.4822 1.3973 1.0947 1.4083 1.3896 1.0965 1.3387 1.0954 1.5591 1.0886 1.4839 1.0934 1.4775 1.4066 1.4036 1.3953 1.0937 1.3967 1.0934 1.4001 1.0899 1.3991 1.0898 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 6 6 7 5 5 9 5 5 8 1 1 7 6 6 12 5 5 13 2 2 6 8 8 9 10 10 14 3 3 11 16 16 17 1 1 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 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 19 19 19 20 20 20 21 21 21 16 7 10 10 9 11 11 8 22 22 7 12 12 12 23 23 13 24 24 6 14 14 9 25 25 14 26 26 11 13 13 17 18 18 4 15 15 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 124.7205 120.1789 120.0643 119.7569 119.9637 121.4253 118.611 118.407 120.7869 120.8061 125.532 111.9634 122.5046 120.6653 118.9022 120.4325 122.2525 116.4043 121.3433 123.3817 119.801 116.8173 118.2806 119.9739 121.7455 122.7418 122.6482 114.61 120.3979 122.9032 116.6989 117.5739 122.0849 120.3412 121.9458 108.5212 129.533 119.6311 119.7296 120.6393 119.6149 119.7993 120.5859 120.0367 119.9203 120.043 120.0804 119.8794 120.0402 120.2958 119.8271 119.8771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 16 16 8 8 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 9 9 5 5 22 22 1 1 7 7 6 6 23 23 5 5 24 24 2 2 6 6 10 10 26 26 17 17 18 18 16 16 18 18 16 16 17 17 15 15 27 27 15 15 28 28 17 17 29 29 18 18 30 30 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 16 16 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 4 15 9 11 9 11 8 22 8 22 13 24 13 24 12 23 12 23 2 14 2 14 1 12 1 12 9 25 9 25 8 25 8 25 14 26 14 26 3 13 3 13 3 11 3 11 1 4 1 4 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31 -0.0005 179.9999 0.0003 -179.9987 0.0002 179.9987 -179.9989 -0.0005 0.0001 179.9996 179.9992 -0.0013 -0.0083 179.9921 179.9926 -0.007 -0.0007 179.9993 -179.9992 0.0008 -179.9836 0.017 0.0149 -179.9846 -179.9994 0.0001 0.0011 -179.9994 179.999 -0.0011 -0.0006 179.9993 0.0009 -179.999 -179.9991 0.001 -0.0015 -179.9991 179.9981 0.0005 -0.0252 179.9754 179.9743 -0.0251 -179.9812 0.0182 0.0166 -179.984 179.9974 -0.0015 -0.0023 179.9988 -179.9997 0.0004 0.0001 -179.9999 179.9995 -0.0009 -0.0002 179.9994 0.0 180.0 180.0 -0.0001 0.0003 -179.9997 -179.9993 0.0007 0.0001 -179.9998 -179.9999 0.0003 -0.0002 179.9996 179.9997 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8824 LenP2D= 28778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.33D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00594 0.00730 0.01060 0.01259 0.01476 0.01557 0.01608 0.01733 0.01746 0.01853 0.01905 0.01929 0.02024 0.02032 0.02039 0.02074 0.02085 0.02086 0.02094 0.02099 0.02105 0.02106 0.02109 0.02118 0.02124 0.02141 0.02268 0.04325 0.14913 0.15033 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16014 0.16018 0.17867 0.21893 0.22006 0.22038 0.22567 0.23412 0.23609 0.24210 0.24640 0.24787 0.25000 0.25000 0.25001 0.25260 0.26759 0.29245 0.31635 0.33154 0.34053 0.34100 0.34201 0.34220 0.34392 0.34415 0.34495 0.34706 0.34824 0.34865 0.35068 0.36067 0.38799 0.39702 0.41262 0.41618 0.42504 0.43733 0.44491 0.44851 0.45159 0.45788 0.45838 0.46615 0.46742 0.47311 0.54902 0.72153 0.76545 1.01748 1.04128 RFO step: Lambda=-6.77540589D-07. 1 2 3 0.00191807 0.00000348 0.00000000 0.00000124 0.00000066 0.00000066 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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.67467 2.69148 2.38677 2.39031 2.36310 2.70193 2.67830 2.77384 2.67703 2.81403 2.67602 2.06102 2.67841 2.65366 2.06860 2.59244 2.07337 2.94906 2.06601 2.78710 2.06942 2.80733 2.68573 2.68423 2.66146 2.06907 2.66448 2.06505 2.67539 2.06906 2.67454 2.06925 2.07031 2.18675 2.10034 2.09420 2.08865 2.08413 2.10534 2.09372 2.07632 2.10559 2.10127 2.19673 1.97301 2.11344 2.10540 2.06613 2.11166 2.14325 2.04620 2.09374 2.13933 2.09335 2.05051 2.08674 2.07438 2.12207 2.12386 2.12607 2.03326 2.09789 2.13606 2.04923 2.04874 2.14108 2.09337 2.15710 1.93009 2.19600 2.09442 2.07274 2.11603 2.09028 2.08502 2.10789 2.09440 2.09310 2.09568 2.09776 2.09137 2.09406 2.09615 2.09365 2.09339 0.00113 -3.14053 0.00027 3.14080 -0.00009 3.14146 3.14131 -0.00032 0.00014 3.14146 -3.14127 0.00005 -0.00034 3.14152 3.14106 -0.00026 -0.00006 3.14132 3.14157 -0.00024 -3.14117 0.00121 0.00038 -3.14042 3.14149 -0.00003 0.00017 -3.14135 3.14153 0.00013 -0.00012 -3.14153 0.00017 3.14157 -3.14120 0.00020 0.00001 -3.14145 3.14132 -0.00014 -0.00003 3.14087 3.14080 -0.00148 -3.14139 0.00091 0.00008 -3.14081 3.14157 -0.00111 0.00017 3.14068 -3.14138 0.00035 0.00002 -3.14143 -3.14157 0.00029 0.00023 -3.14111 -0.00021 3.14151 3.14124 -0.00022 -0.00028 -3.14159 3.14105 -0.00026 0.00015 -3.14154 -3.14157 -0.00007 0.00010 -3.14140 3.14140 -0.00009 0.00012 -0.00002 0.00009 0.00001 0.00026 0.00001 0.00004 0.00006 0.00008 0.00015 0.00010 0.00002 0.00007 0.00004 0.00000 0.00006 0.00002 0.00022 0.00004 0.00015 0.00004 0.00016 0.00003 0.00006 0.00010 0.00001 0.00008 0.00001 0.00010 0.00003 0.00010 0.00003 0.00003 0.00014 -0.00001 0.00004 -0.00003 0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00001 -0.00004 0.00007 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00009 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00006 -0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00017 -0.00001 -0.00016 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 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 -0.00002 0.00002 -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 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00004 -0.00004 0.00004 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 -0.00006 0.00069 0.00011 0.00001 0.00011 -0.00003 0.00006 -0.00009 0.00005 0.00002 0.00014 0.00001 0.00003 -0.00001 -0.00001 0.00009 0.00001 0.00070 0.00007 0.00004 0.00003 0.00011 0.00007 0.00004 0.00005 0.00000 0.00004 -0.00002 0.00005 0.00002 0.00005 0.00003 0.00002 0.00014 -0.00005 0.00012 -0.00008 0.00002 0.00002 -0.00004 0.00010 -0.00018 0.00008 0.00001 0.00015 -0.00016 -0.00002 0.00004 -0.00002 0.00004 0.00008 -0.00012 0.00016 -0.00004 -0.00012 0.00011 -0.00013 0.00002 -0.00002 0.00004 -0.00002 -0.00008 0.00013 -0.00005 -0.00015 0.00016 0.00000 0.00008 -0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00004 0.00004 -0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00010 0.00010 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00012 0.00009 0.00008 0.00005 0.00000 0.00001 -0.00004 -0.00002 0.00027 -0.00026 0.00031 -0.00022 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00006 0.00002 -0.00065 -0.00013 -0.00014 0.00039 0.00025 -0.00028 0.00029 -0.00024 0.00003 0.00024 0.00004 0.00025 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00021 -0.00091 -0.00010 -0.00004 0.00004 0.00006 0.00000 0.00029 0.00010 0.00036 -0.00004 0.00006 0.00011 0.00010 0.00002 -0.00003 0.00003 -0.00013 0.00000 0.00037 0.00006 0.00028 -0.00003 0.00007 0.00012 0.00003 0.00011 0.00004 0.00013 0.00003 0.00013 0.00004 0.00005 0.00006 0.00002 -0.00004 0.00002 0.00002 0.00009 -0.00011 -0.00007 0.00012 -0.00006 -0.00028 0.00012 0.00016 0.00000 0.00002 -0.00002 -0.00008 -0.00017 0.00025 -0.00029 0.00035 -0.00007 -0.00013 0.00009 0.00004 0.00010 0.00010 -0.00020 0.00030 -0.00030 0.00000 0.00008 -0.00009 0.00001 0.00037 0.00007 -0.00043 0.00001 0.00003 -0.00004 0.00004 0.00002 -0.00006 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00224 0.00257 0.00001 0.00004 0.00002 0.00006 0.00001 0.00004 0.00000 0.00003 0.00006 0.00005 0.00007 0.00006 -0.00003 0.00001 -0.00006 -0.00002 0.00040 -0.00025 0.00043 -0.00022 0.00003 -0.00002 0.00000 -0.00005 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00004 0.00002 0.00005 0.00003 -0.00091 -0.00030 -0.00027 0.00034 0.00039 -0.00024 0.00041 -0.00021 -0.00264 0.00230 -0.00268 0.00226 -0.00014 -0.00004 -0.00010 0.00000 0.00016 0.00008 0.00011 0.00003 0.00005 0.00003 -0.00005 -0.00007 -0.00007 -0.00008 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00003 0.00004 0.00015 -0.00022 0.00001 -0.00003 0.00015 0.00002 0.00006 0.00020 0.00015 0.00038 0.00011 0.00007 0.00014 0.00009 0.00001 0.00006 0.00004 0.00058 0.00008 0.00042 0.00008 0.00039 0.00004 0.00010 0.00017 0.00003 0.00014 0.00003 0.00018 0.00006 0.00018 0.00007 0.00007 0.00020 -0.00003 0.00009 -0.00006 0.00005 0.00011 -0.00015 0.00003 -0.00006 0.00003 -0.00027 0.00028 -0.00001 -0.00002 0.00006 -0.00003 -0.00004 -0.00008 0.00012 -0.00013 0.00031 -0.00018 -0.00002 -0.00003 0.00005 0.00008 0.00014 -0.00022 0.00022 -0.00016 -0.00005 -0.00008 0.00007 0.00001 0.00044 -0.00001 -0.00044 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00234 0.00268 0.00002 0.00009 -0.00001 0.00006 0.00000 0.00003 0.00002 0.00006 0.00018 0.00014 0.00016 0.00011 -0.00003 0.00002 -0.00010 -0.00005 0.00067 -0.00051 0.00074 -0.00044 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00005 0.00007 0.00000 0.00011 0.00005 -0.00156 -0.00042 -0.00041 0.00072 0.00064 -0.00052 0.00070 -0.00046 -0.00261 0.00254 -0.00264 0.00251 -0.00014 -0.00006 -0.00011 -0.00003 0.00014 0.00007 0.00011 0.00004 0.00006 0.00004 -0.00002 -0.00005 -0.00005 -0.00007 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00002 0.00003 2.67482 2.69126 2.38678 2.39028 2.36324 2.70195 2.67836 2.77404 2.67718 2.81441 2.67612 2.06109 2.67855 2.65374 2.06861 2.59250 2.07341 2.94963 2.06608 2.78752 2.06951 2.80772 2.68577 2.68434 2.66163 2.06910 2.66462 2.06507 2.67557 2.06911 2.67472 2.06931 2.07037 2.18695 2.10031 2.09429 2.08859 2.08418 2.10544 2.09356 2.07635 2.10554 2.10129 2.19646 1.97329 2.11344 2.10538 2.06619 2.11162 2.14321 2.04611 2.09387 2.13920 2.09366 2.05032 2.08672 2.07434 2.12213 2.12393 2.12621 2.03304 2.09811 2.13590 2.04918 2.04866 2.14114 2.09338 2.15754 1.93008 2.19555 2.09444 2.07275 2.11600 2.09030 2.08502 2.10786 2.09439 2.09308 2.09572 2.09775 2.09134 2.09410 2.09611 2.09366 2.09342 0.00112 -3.14051 -0.00207 -3.13971 -0.00008 3.14155 3.14131 -0.00025 0.00014 3.14149 -3.14125 0.00010 -0.00016 -3.14153 3.14122 -0.00014 -0.00009 3.14134 3.14147 -0.00028 -3.14050 0.00070 0.00112 -3.14086 3.14152 -0.00003 0.00017 -3.14139 3.14149 0.00011 -0.00013 -3.14152 0.00020 3.14157 -3.14123 0.00015 0.00008 -3.14145 3.14144 -0.00009 -0.00159 3.14045 3.14038 -0.00076 -3.14075 0.00039 0.00078 -3.14127 3.13896 0.00143 -0.00247 -3.14000 -3.14153 0.00029 -0.00009 -3.14146 -3.14143 0.00036 0.00033 -3.14107 -0.00014 3.14155 3.14122 -0.00028 -0.00034 3.14153 3.14106 -0.00026 0.00014 -3.14157 -3.14155 -0.00007 0.00010 -3.14138 3.14142 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000051 0.007194 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.756400e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 15 15 15 17 17 18 18 19 19 20 20 21 8 16 11 14 16 6 7 10 9 11 8 22 12 12 23 13 24 14 25 14 26 16 17 18 19 27 20 28 21 29 21 30 31 1.4154 1.4243 1.263 1.2649 1.2505 1.4298 1.4173 1.4679 1.4166 1.4891 1.4161 1.0906 1.4174 1.4043 1.0947 1.3719 1.0972 1.5606 1.0933 1.4749 1.0951 1.4856 1.4212 1.4204 1.4084 1.0949 1.41 1.0928 1.4158 1.0949 1.4153 1.095 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 A47 A48 A49 A50 A51 A52 8 6 6 7 5 5 9 5 5 8 1 1 7 6 6 12 5 5 13 2 2 6 8 8 9 10 10 14 3 3 11 16 16 17 1 1 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 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 19 19 19 20 20 20 21 21 21 16 7 10 10 9 11 11 8 22 22 7 12 12 12 23 23 13 24 24 6 14 14 9 25 25 14 26 26 11 13 13 17 18 18 4 15 15 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 125.2916 120.3406 119.9887 119.6708 119.4119 120.6268 119.9613 118.9645 120.6417 120.3938 125.8633 113.0453 121.0914 120.6305 118.3805 120.989 122.7989 117.2384 119.9627 122.5744 119.9403 117.4853 119.5612 118.853 121.5858 121.688 121.8147 116.4974 120.2003 122.3875 117.4122 117.3841 122.6747 119.9412 123.5926 110.5859 125.8215 120.0013 118.7593 121.2395 119.7642 119.4627 120.7731 120.0004 119.9258 120.0739 120.1926 119.8265 119.9809 120.1003 119.9571 119.9426 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 16 16 8 8 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 9 9 5 5 22 22 1 1 7 7 6 6 23 23 5 5 24 24 2 2 6 6 10 10 26 26 17 17 18 18 16 16 18 18 16 16 17 17 15 15 27 27 15 15 28 28 17 17 29 29 18 18 30 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 16 16 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 4 15 9 11 9 11 8 22 8 22 13 24 13 24 12 23 12 23 2 14 2 14 1 12 1 12 9 25 9 25 8 25 8 25 14 26 14 26 3 13 3 13 3 11 3 11 1 4 1 4 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 0.0646 -179.9393 0.0152 -180.0453 -0.0054 179.9924 179.984 -0.0182 0.008 179.9922 -179.9814 0.0028 -0.0197 -180.0042 179.9697 -0.0148 -0.0037 179.9842 179.9985 -0.0136 -179.9758 0.0692 0.022 -179.933 179.9941 -0.0018 0.0098 -179.986 179.9965 0.0073 -0.0071 -179.9963 0.0098 179.9987 -179.9777 0.0112 0.0005 -179.992 179.9846 -0.0078 -0.0018 179.9589 179.9544 -0.0849 -179.9883 0.052 0.0046 -179.9552 179.9987 -0.0634 0.0098 -180.0523 -179.9881 0.0199 0.0011 -179.9909 -179.9984 0.0165 0.0129 -179.9721 -0.0119 179.9953 179.9799 -0.0129 -0.0162 180.0002 179.9686 -0.0149 0.0087 -179.9969 -179.9986 -0.0042 0.0055 -179.9889 179.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,19,20,17,18,10,12,9,13,7,15,5,8,6,14,11,16,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:31OO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s5;s2s6;s8s9;s10;s3s11s13;;s1s4s15;s15;s15;s17;s18;s19s20;s7;s9;s10;s12;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.335978 0.000000 7.732727 2.768004 0.000000 2.283365 7.533974 8.197294 0.000000 3.717390 3.631679 4.131126 4.124327 0.000000 4.156140 2.370659 3.691321 5.166126 1.410246 0.000000 2.476342 4.805406 5.531600 2.763079 1.401397 2.437149 0.000000 1.387820 5.008607 6.350411 2.835669 2.404020 2.775065 1.397257 0.000000 3.604231 2.829439 4.878645 5.190347 2.440149 1.407911 2.817924 2.401837 0.000000 4.959908 4.126430 3.571852 4.800225 1.472309 2.497366 2.485903 3.756110 3.787892 0.000000 5.636026 1.206364 2.404349 6.565661 2.523001 1.482234 3.803926 4.256990 2.485529 2.920662 0.000000 2.317656 4.218080 6.105908 4.211021 2.821103 2.430800 2.459808 1.408346 1.389586 4.293384 3.771096 0.000000 6.153851 3.689390 2.365000 6.137284 2.462404 2.894548 3.718062 4.865587 4.301965 1.338698 2.590709 5.129404 0.000000 6.547748 2.399116 1.204166 7.002837 2.926962 2.590966 4.327502 5.170717 3.883558 2.478467 1.559131 5.021709 1.483882 0.000000 2.341105 8.673912 9.928105 2.427153 5.814392 6.453188 4.437140 3.683511 5.939136 6.838137 7.935137 4.614664 8.131052 8.727440 0.000000 1.406340 7.464903 8.525211 1.202590 4.395663 5.163427 3.000922 2.475312 4.860162 5.366243 6.633283 3.665528 6.667323 7.321358 1.477470 0.000000 3.645562 9.914292 10.959480 2.911598 6.829886 7.628529 5.428539 4.906986 7.242956 7.676443 9.099973 5.956819 9.005440 9.755591 1.406574 2.466841 0.000000 2.673664 8.784592 10.384640 3.662212 6.390189 6.752164 5.110420 4.037616 5.961039 7.592507 8.213319 4.572457 8.816666 9.208214 1.403618 2.521145 2.437871 0.000000 4.762102 11.095896 12.279248 4.304338 8.149081 8.863650 6.751648 6.100946 8.352933 9.048873 10.344104 7.011530 10.372530 11.075320 2.421996 3.754111 1.395321 2.805476 0.000000 4.070300 10.104607 11.772337 4.842314 7.786837 8.125904 6.500656 5.430208 7.275211 8.979145 9.577757 5.886900 10.210858 10.599476 2.420421 3.790484 2.804345 1.396690 2.427812 0.000000 4.929900 11.180874 12.648958 5.098190 8.566296 9.081137 7.208354 6.317605 8.366352 9.628356 10.556829 6.981297 10.915348 11.455545 2.791596 4.268305 2.421351 2.422237 1.400097 1.399137 0.000000 2.770893 5.771471 6.137297 2.088668 2.175480 3.434514 1.094692 2.171949 3.912543 2.713550 4.695458 3.449311 4.049290 4.953688 4.218036 2.743951 4.967986 5.156514 6.347548 6.496486 7.002169 0.000000 4.479514 2.511810 5.021831 6.231378 3.426504 2.162574 3.914226 3.406012 1.096484 4.658346 2.669553 2.162583 4.944406 4.216169 6.769527 5.807591 8.119013 6.612808 9.152015 7.853414 9.035045 5.008893 0.000000 5.058069 5.220474 4.484658 4.391205 2.191354 3.457523 2.665404 4.056911 4.629533 1.095410 4.014279 4.884480 2.125464 3.481125 6.640920 5.170004 7.302295 7.566468 8.695543 8.918677 9.417706 2.427580 5.584296 0.000000 2.495135 4.903379 7.039265 4.693133 3.909427 3.427922 3.436131 2.168073 2.169780 5.381736 4.654198 1.088638 6.200535 6.004027 4.521558 3.898278 5.921819 4.150511 6.807728 5.346538 6.564987 4.333954 2.517841 5.950165 0.000000 7.091982 4.559897 2.593411 6.825668 3.472462 3.987416 4.621465 5.853380 5.395075 2.137061 3.558936 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13225 0.85939 0.94129 0.88927 1.03243 1.22607 1.21098 0.20730 0.42495 0.37977 1.13247 0.85916 0.97947 0.83760 1.31353 1.00904 1.07225 0.36872 0.28966 0.25874 1.13248 0.85914 0.98182 0.83552 1.10580 1.07432 1.21085 0.18190 0.35195 0.38149 1.13242 0.85922 0.97182 0.83961 1.28218 1.05287 1.08522 0.38239 0.31724 0.27829 1.17433 0.81372 0.75504 0.46177 0.93310 0.81828 0.86723 -0.18327 0.02154 -0.14878 1.17427 0.81375 0.74991 0.47132 0.91315 0.84506 0.88257 -0.07207 0.08350 -0.05427 1.17428 0.81390 0.74760 0.58804 0.92635 0.83415 0.89309 0.04710 0.24049 0.23964 1.17443 0.81391 0.77801 0.29496 0.75453 0.87084 0.92310 -0.05999 0.08279 -0.01900 1.17437 0.81397 0.75687 0.55052 0.93301 0.80562 0.88002 0.06226 0.18536 0.16788 1.17442 0.81390 0.76165 0.53163 0.95425 0.79321 0.85972 0.08287 0.19292 0.16535 1.17451 0.81363 0.78831 0.38830 0.93491 0.75977 0.82041 0.15830 0.14817 0.13111 1.17432 0.81402 0.74968 0.56973 0.94349 0.82578 0.87113 0.10798 0.20603 0.17737 1.17438 0.81398 0.75468 0.55160 0.94891 0.81527 0.86363 0.03513 0.19799 0.16242 1.17454 0.81377 0.79351 0.36983 0.87965 0.77763 0.85325 0.06946 0.13185 0.10943 1.17430 0.81387 0.75447 0.45221 0.88854 0.85329 0.89355 -0.05748 0.07817 -0.06530 1.17455 0.81377 0.80818 0.20620 0.91381 0.77413 0.79528 0.07506 0.14312 0.13450 1.17438 0.81400 0.75560 0.54948 0.92845 0.81156 0.87880 0.03438 0.20301 0.18885 1.17438 0.81396 0.75627 0.55649 0.94979 0.80248 0.86454 0.07019 0.18085 0.15247 1.17438 0.81412 0.75622 0.51658 0.93573 0.81600 0.87204 0.05650 0.16916 0.11297 1.17438 0.81411 0.75620 0.51101 0.92130 0.82131 0.88075 -0.03694 0.20527 0.17261 1.17442 0.81411 0.76103 0.51580 0.95047 0.79984 0.85802 0.14309 0.14197 0.06161 0.50204 0.18138 0.50925 0.20599 0.51456 0.23827 0.51291 0.21863 0.51076 0.23023 0.51199 0.22063 0.51193 0.21778 0.51728 0.24140 0.51730 0.24293 0.51705 0.24255 -8.3575 -0.4933 0.8903 8.4193 -136.4779 -118.0435 -115.4596 -8.3392 13.6033 -5.1368 -13.1509 5.2835 7.8674 -8.3392 13.6033 -5.1368 -481.7735 37.1550 22.9698 12.7326 -18.3512 67.3951 -6.7450 11.6897 8.5496 20.4484 -11625.2214 -522.0974 -834.8699 -107.9975 398.3430 13.3870 248.7043 152.1756 225.1061 -1909.5516 -1935.4358 -201.4919 -3.6915 64.0394 -45.2434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,19,20,17,18,10,12,9,13,7,15,5,8,6,14,11,16,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:31OO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s5;s2s6;s8s9;s10;s3s11s13;;s1s4s15;s15;s15;s17;s18;s19s20;s7;s9;s10;s12;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457266 0.000000 7.875106 2.827220 0.000000 2.358630 7.723126 8.386314 0.000000 3.780555 3.696113 4.206686 4.245320 0.000000 4.234054 2.416179 3.761214 5.309558 1.429798 0.000000 2.521316 4.883717 5.622866 2.871644 1.417296 2.469884 0.000000 1.415375 5.102575 6.465877 2.936066 2.440880 2.825312 1.416087 0.000000 3.669875 2.881221 4.961131 5.324938 2.457746 1.416624 2.841432 2.438171 0.000000 5.013914 4.184725 3.640287 4.901982 1.467851 2.509367 2.494586 3.785369 3.801538 0.000000 5.721993 1.263022 2.453826 6.706210 2.535975 1.489122 3.835124 4.314412 2.516221 2.922115 0.000000 2.362789 4.284524 6.197746 4.323014 2.834487 2.450684 2.467211 1.417352 1.404255 4.302333 3.809504 0.000000 6.247004 3.743609 2.402862 6.273344 2.493631 2.926874 3.764232 4.933534 4.342766 1.371862 2.594213 5.173631 0.000000 6.630025 2.449102 1.264896 7.132450 2.941801 2.607283 4.358023 5.226586 3.915249 2.486547 1.560575 5.057489 1.474870 0.000000 2.392362 8.844819 10.107537 2.438270 5.914913 6.576630 4.519301 3.758127 6.058085 6.923415 8.064484 4.717975 8.255173 8.845791 0.000000 1.424270 7.606395 8.684208 1.250497 4.478714 5.261134 3.067887 2.522128 4.943471 5.440949 6.734834 3.726409 6.778806 7.419626 1.485575 0.000000 3.702092 10.080011 11.121787 2.881833 6.918438 7.744767 5.501161 4.980190 7.360827 7.745439 9.218083 6.061874 9.110678 9.857447 1.421228 2.483759 0.000000 2.756653 9.004709 10.616507 3.713269 6.534814 6.922666 5.231499 4.152073 6.129480 7.720326 8.396349 4.726234 8.987411 9.378548 1.420436 2.550097 2.460224 0.000000 4.842678 11.294191 12.467766 4.289442 8.261126 9.008643 6.846108 6.200542 8.504926 9.136598 10.493174 7.151892 10.497961 11.202908 2.450541 3.786090 1.408385 2.834425 0.000000 4.166632 10.349542 12.021476 4.885156 7.944180 8.315254 6.632415 5.559534 7.468494 9.116101 9.782115 6.065125 10.392311 10.786039 2.448300 3.829280 2.829756 1.409980 2.453008 0.000000 5.028880 11.417252 12.880466 5.117445 8.711943 9.261124 7.331735 6.443399 8.553319 9.750230 10.747291 7.154678 11.079068 11.624706 2.826915 4.311398 2.445784 2.449140 1.415755 1.415305 0.000000 2.804689 5.844481 6.220239 2.185909 2.184925 3.461829 1.090647 2.181195 3.932046 2.720729 4.718216 3.454110 4.090382 4.976217 4.287246 2.806657 5.027587 5.257179 6.423588 6.604663 7.103168 0.000000 4.542568 2.549118 5.097682 6.364003 3.441331 2.163167 3.935902 3.439176 1.094658 4.670098 2.700506 2.180164 4.979602 4.247690 6.890707 5.887920 8.241894 6.786537 9.313545 8.058687 9.234620 5.026545 0.000000 5.119052 5.281361 4.539757 4.488669 2.198321 3.479774 2.683840 4.094538 4.653867 1.097179 4.018502 4.904261 2.142262 3.482114 6.727843 5.251977 7.370388 7.692183 8.778106 9.049877 9.532867 2.447717 5.605140 0.000000 2.522674 4.969714 7.136079 4.793186 3.927419 3.450577 3.445567 2.167875 2.185280 5.395256 4.699562 1.093283 6.249553 6.046316 4.619830 3.944273 6.029863 4.301712 6.956786 5.531277 6.747689 4.340618 2.540510 5.974203 0.000000 7.170636 4.627603 2.642452 6.933538 3.495107 4.021910 4.653714 5.910061 5.437857 2.159906 3.576013 6.242713 1.095092 2.194461 9.056599 7.571213 9.808881 9.879918 11.211485 11.274387 11.882356 4.795864 6.058362 2.497215 7.324896 0.000000 4.050063 10.161644 10.926137 2.540089 6.776203 7.767789 5.382707 5.146167 7.582168 7.414651 9.200767 6.381728 8.785950 9.672515 2.171657 2.655728 1.094905 3.443651 2.186738 3.924447 3.446686 4.715685 8.542338 6.900662 6.527151 9.386295 0.000000 2.390624 8.203707 10.014678 4.025379 6.082233 6.265834 4.900266 3.641852 5.324949 7.382258 7.704021 3.929512 8.573143 8.807031 2.176864 2.776093 3.446718 1.092777 3.927142 2.181482 3.444151 5.151514 5.879416 7.507639 3.349796 9.530443 4.338164 0.000000 5.821597 12.241209 13.277994 4.950123 9.080096 9.915922 7.663676 7.138673 9.491417 9.851049 11.390567 8.160799 11.221677 12.014841 3.443069 4.655805 2.172769 3.929320 1.094898 3.445119 2.180993 7.131433 10.333487 9.397304 8.016041 11.870186 2.522472 5.022040 0.000000 4.806529 10.659473 12.528383 5.848449 8.565213 8.777823 7.324105 6.132681 7.794472 9.818553 10.208338 6.414609 11.047211 11.319610 3.440897 4.718938 3.924750 2.173221 3.444652 1.094999 2.179673 7.420005 8.255330 9.844941 5.719056 11.976607 5.019443 2.513737 4.349079 0.000000 6.096495 12.443575 13.960765 6.191357 9.800424 10.321717 8.424218 7.511856 9.569706 10.845757 11.804849 8.166552 12.173797 12.707210 3.922473 5.406853 3.437596 3.440319 2.180284 2.179723 1.095558 8.196560 10.208545 10.623156 7.693858 12.977624 4.354021 4.349225 2.511495 2.509317 0.000000 1.1642069 0.1145709 0.1043060 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= 215 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8765 LenP2D= 28479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.49D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -953.120620631986 -953.220520202697 -0.099899570711 -953.346798521710 -0.126278319013 -952.745669603655 0.601128918054 -953.419503789525 -0.673834185870 -953.470459740404 -0.050955950879 -953.472359538819 -0.001899798415 -953.472479163912 -0.000119625093 -953.472503621772 -0.000024457860 -953.472507303063 -0.000003681291 -953.472596118984 -0.000088815921 -953.472595961678 0.000000157305 -953.472596285282 -0.000000323604 -953.472596332190 -0.000000046908 -953.472596341480 -0.000000009290 -953.472596341926 -0.000000000447 -953.472596341989 -0.000000000063 -953.472596342005 -0.000000000016 -953.472596342 18 9.501817719303e+02 -5.110440763856e+03 1.764137735611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28810769e+00 -1.94087291e-01 3.50279474e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007180043 0.006813983 -0.009202133 0.035693710 0.043939689 -0.061336805 0.086802701 0.002662115 -0.005913595 0.015996221 -0.042376983 0.057921867 0.007108731 -0.005968345 0.008063871 0.004317607 0.004436312 -0.006222644 -0.000393736 -0.008621178 0.011905954 -0.004931711 0.004715784 -0.006377168 0.005147736 0.006276886 -0.008790078 -0.031267558 0.000817741 -0.000314161 -0.030971255 -0.039130946 0.054603701 0.001351429 0.000927130 -0.001328620 0.032508512 -0.001142210 0.000749037 -0.080367685 -0.005520956 0.009666065 0.005767098 -0.005364475 0.007267968 -0.022443256 0.034606139 -0.047045678 0.001471914 -0.005757218 0.007874717 0.006295600 0.006715012 -0.009402786 -0.006897124 -0.005031857 0.007100193 -0.001295943 0.005962207 -0.008156758 -0.012197511 0.001689693 -0.002018975 0.002424259 0.002142862 -0.003031461 0.000982977 -0.000945204 0.001289671 0.000382538 -0.001009126 0.001362756 -0.002856573 0.000646655 -0.000812162 0.000081225 -0.001537187 0.002113031 0.001612078 -0.000343764 0.000435559 -0.000634507 -0.000681649 0.000925886 -0.002484137 -0.001386396 0.001970620 -0.000964560 0.001987593 -0.002711238 -0.003058735 0.000477696 -0.000586634 0.086802701 0.020652790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.490704366094 -953.490769815997 -0.000065449903 -953.490770396276 -0.000000580279 -953.490770253120 0.000000143156 -953.490770714792 -0.000000461672 -953.490770721442 -0.000000006650 -953.490770721933 -0.000000000491 -953.490770722066 -0.000000000134 -953.490770722069 -0.000000000003 -953.490770722073 -0.000000000004 -953.490770722 10 9.489605730666e+02 -5.066924378242e+03 1.743105105684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845801 -18.790724 -18.776588 -18.774180 -10.062570 -10.009763 -10.004416 -10.001064 -9.957261 -9.951533 -9.950890 -9.943287 -9.941508 -9.941174 -9.940390 -9.938354 -9.937781 -9.936313 -9.934408 -9.934059 -9.933980 -1.042576 -0.977333 -0.972219 -0.953039 -0.825493 -0.808184 -0.770566 -0.733498 -0.716499 -0.705257 -0.701539 -0.656648 -0.628669 -0.599582 -0.580805 -0.567448 -0.553709 -0.536216 -0.507737 -0.490505 -0.474246 -0.464803 -0.448854 -0.436958 -0.435324 -0.423469 -0.420380 -0.412681 -0.408027 -0.404568 -0.401726 -0.399789 -0.381454 -0.374938 -0.372529 -0.361977 -0.348941 -0.344731 -0.339358 -0.338450 -0.332491 -0.328091 -0.325194 -0.290498 -0.260637 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0.857432 0.866754 0.877402 0.884072 0.915617 0.920934 0.934692 0.944600 0.957876 0.963858 0.978318 1.006672 1.018060 1.032160 1.041507 1.075224 1.097128 1.106729 1.143570 1.154099 1.175412 1.177226 1.206361 1.226341 1.258864 1.295069 1.364507 1.391777 1.423467 1.465328 1.656374 1.665184 1.689943 1.738782 22.217019 22.266512 22.438716 22.457626 22.522247 22.527832 22.530332 22.555888 22.561311 22.593602 22.636881 22.652457 22.673209 22.697662 22.711244 22.746261 22.762940 41.491481 41.521441 41.528497 41.539482 29.114753 29.116508 29.116760 29.116843 15.956656 15.956842 15.954329 15.955192 15.953077 15.954181 15.953651 15.951964 15.953683 15.954195 15.952557 15.956131 15.954525 15.954546 15.955704 15.955740 15.953665 2.510141 2.560680 2.794547 2.755996 1.552202 1.517766 1.609682 1.685185 1.681292 1.642165 1.704102 1.764671 1.811789 1.519560 1.558844 1.584866 1.489807 1.749482 1.236327 1.430543 1.431392 1.540201 1.513009 1.509971 1.751800 1.528404 1.446167 1.567892 1.592225 1.212768 1.266993 1.669416 2.097346 1.528606 1.282086 2.149578 1.176392 1.790891 1.731608 1.691607 1.575753 1.641690 1.605656 1.530346 1.360622 2.477409 1.164458 1.423116 2.476799 1.541261 2.353680 1.928205 1.816372 1.567137 1.398939 1.755994 1.683039 1.905435 1.980000 2.516256 1.369910 1.806073 1.266610 1.490872 1.993165 1.199446 1.402857 1.382186 1.727281 1.352963 1.518487 1.613634 1.929179 1.717588 1.600886 1.769824 1.372732 1.600951 1.295577 1.551044 1.620103 1.247585 1.323160 1.355502 1.255891 1.490411 1.284097 1.660081 1.803319 1.314756 1.623899 1.854791 1.355068 2.028429 1.585479 1.329571 1.676752 1.425688 2.363457 1.886846 1.835779 1.345998 1.759534 1.496601 1.680270 2.086879 1.412229 1.693145 1.519409 1.780550 1.460094 2.456357 2.079520 1.495465 2.172990 2.089309 1.475220 2.234539 2.299358 2.174613 2.046862 1.500053 2.376513 1.491627 2.539736 1.518238 2.413690 2.686990 2.723865 2.636576 2.235721 1.537289 2.153698 2.209810 2.173421 2.929860 3.334486 3.042337 2.063973 2.063987 2.465889 2.798141 2.296833 2.626061 2.670712 2.632412 2.044517 2.240825 2.429898 2.705346 2.441738 2.497338 2.620557 2.586060 2.496610 2.752372 2.786101 2.827519 2.570995 2.848870 2.725978 2.829569 2.959447 2.900782 2.896838 2.999782 2.984310 3.068739 2.907302 2.849250 2.657147 3.017121 2.749639 2.809512 2.895093 2.746979 2.870950 2.996785 2.830148 2.828875 2.863218 2.888700 2.960847 2.928890 5.157003 5.087588 5.202688 5.357048 57.414449 57.410105 57.408911 57.409079 57.405648 57.404382 57.399565 57.403221 57.401654 57.399995 57.390611 57.396800 57.403601 57.398141 57.393037 57.380765 57.382928 105.848651 105.843706 105.840118 105.841868 9.489605730666D+02 PT2055.300S 2018-02-14T12:07:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.303689 -0.120640 -0.115276 -0.201258 0.487043 0.192797 -0.504626 0.386412 -0.329867 -0.329912 -0.117415 -0.439543 -0.317997 0.027083 0.214380 0.161404 -0.338513 -0.321431 -0.223705 -0.220002 -0.220357 0.316577 0.284763 0.247167 0.268459 0.259007 0.267378 0.270288 0.241317 0.239763 0.240394 0.00000 -10.00976 -10.00442 -10.00106 -9.95726 -9.95153 -9.95089 -9.94329 -9.94151 -9.94117 -9.94039 -9.93835 -9.93778 -9.93631 -9.93441 -9.93406 -9.93398 -1.04258 -0.97733 -0.97222 -0.95304 -0.82549 -0.80818 -0.77057 -0.73350 -0.71650 -0.70526 -0.70154 -0.65665 -0.62867 -0.59958 -0.58081 -0.56745 -0.55371 -0.53622 -0.50774 -0.49051 -0.47425 -0.46480 -0.44885 -0.43696 -0.43532 -0.42347 -0.42038 -0.41268 -0.40803 -0.40457 -0.40173 -0.39979 -0.38145 -0.37494 -0.37253 -0.36198 -0.34894 -0.34473 -0.33936 -0.33845 -0.33249 -0.32809 -0.32519 -0.29050 -0.26064 -0.25759 -0.25513 -0.24961 -0.23949 -0.23456 -0.20512 -0.15849 -0.11454 -0.08915 -0.06472 -0.05607 -0.03100 -0.01836 0.02848 0.03571 0.07700 0.08376 0.08616 0.09543 0.10679 0.10879 0.11518 0.12097 0.12654 0.13243 0.14070 0.14719 0.15241 0.15604 0.15808 0.17090 0.18721 0.19376 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22.69766 22.71124 22.74626 22.76294 41.49148 41.52144 41.52850 41.53948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84580 -18.79072 -18.77659 -18.77418 -10.06257 -10.00976 -10.00442 -10.00106 -9.95726 -9.95153 -9.95089 -9.94329 -9.94151 -9.94117 -9.94039 -9.93835 -9.93778 -9.93631 -9.93441 -9.93406 -9.93398 -1.04258 -0.97733 -0.97222 -0.95304 -0.82549 -0.80818 -0.77057 -0.73350 -0.71650 -0.70526 -0.70154 -0.65665 -0.62867 -0.59958 -0.58081 -0.56745 -0.55371 -0.53622 -0.50774 -0.49051 -0.47425 -0.46480 -0.44885 -0.43696 -0.43532 -0.42347 -0.42038 -0.41268 -0.40803 -0.40457 -0.40173 -0.39979 -0.38145 -0.37494 -0.37253 -0.36198 -0.34894 -0.34473 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85936 0.94379 0.89966 1.01746 1.22237 1.20282 0.21738 0.42834 0.38481 1.13258 0.85907 0.98378 0.86388 1.30486 0.99334 1.04987 0.38268 0.30488 0.27861 1.13260 0.85905 0.98569 0.86514 1.06371 1.06940 1.20883 0.20808 0.36539 0.39730 1.13252 0.85915 0.97549 0.86160 1.28714 1.03602 1.05600 0.40693 0.32901 0.28791 1.17435 0.81375 0.75407 0.47915 0.92489 0.81631 0.86339 -0.18563 0.02530 -0.14463 1.17431 0.81379 0.74946 0.48751 0.90494 0.83925 0.87645 -0.09128 0.08286 -0.05549 1.17432 0.81391 0.74909 0.59657 0.91766 0.82745 0.88761 0.05531 0.23903 0.23639 1.17448 0.81396 0.77634 0.32224 0.73984 0.86524 0.91623 -0.06455 0.08555 -0.01688 1.17440 0.81398 0.75761 0.55930 0.92488 0.80316 0.87792 0.07053 0.18375 0.16552 1.17445 0.81393 0.76161 0.55426 0.94435 0.78753 0.85665 0.09614 0.19318 0.16224 1.17460 0.81367 0.78675 0.42178 0.91960 0.74715 0.80565 0.14159 0.15449 0.13039 1.17435 0.81404 0.74977 0.57912 0.93584 0.82192 0.86800 0.10107 0.20608 0.17541 1.17440 0.81402 0.75502 0.55803 0.93470 0.81300 0.86275 0.04404 0.19973 0.16325 1.17461 0.81382 0.79142 0.39088 0.86109 0.76980 0.84354 0.05308 0.13691 0.10360 1.17433 0.81391 0.75336 0.46978 0.87889 0.84844 0.88808 -0.07130 0.08345 -0.05861 1.17465 0.81380 0.80683 0.25108 0.89549 0.76054 0.78133 0.07849 0.14585 0.12852 1.17441 0.81402 0.75642 0.55949 0.92151 0.80625 0.87444 0.03077 0.20174 0.18588 1.17441 0.81399 0.75630 0.56511 0.94218 0.79867 0.86058 0.07405 0.18457 0.15486 1.17441 0.81415 0.75620 0.52717 0.92836 0.81153 0.86718 0.05150 0.17276 0.11623 1.17441 0.81414 0.75628 0.52139 0.91330 0.81705 0.87584 -0.03120 0.20458 0.16823 1.17446 0.81414 0.76115 0.52879 0.94578 0.79322 0.85072 0.14087 0.14470 0.06357 0.50405 0.17814 0.50878 0.20283 0.51335 0.23833 0.51061 0.22360 0.50884 0.22886 0.51037 0.21951 0.51236 0.22113 0.51465 0.24638 0.51471 0.24856 0.51472 0.24702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.308288 -0.153558 -0.155193 -0.231769 0.479046 0.218210 -0.497343 0.387557 -0.331057 -0.344331 -0.095673 -0.425594 -0.318949 0.061259 0.219654 0.163410 -0.324925 -0.324729 -0.219494 -0.214019 -0.217408 0.317812 0.288391 0.248320 0.265786 0.262298 0.270115 0.266507 0.238968 0.236736 0.238260 0.00000 -3.49578419e+00 -1.76809153e-01 3.29199074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.8854 -0.4494 0.8367 8.9360 -139.9132 -118.5882 -115.6689 -8.8431 14.4576 -5.6691 -15.1898 6.1352 9.0545 -8.8431 14.4576 -5.6691 -540.8432 36.9035 23.6688 11.7546 -18.9973 70.3493 -7.6871 11.5255 9.0006 19.8668 -12200.2360 -531.4115 -848.2440 -108.6220 418.9691 14.0060 252.4523 158.5792 226.7982 -1986.1063 -2006.9122 -203.2286 -12.4776 67.3147 -46.7886 0 -953.4907707 4.247E-9 7.418E-5 -11.293213,4.5613845,6.7318286,-6.574603,10.748901,-4.2148186 C01 [X(C17H10O4)] -3.4957842 -0.1768092 0.3291991 @ -0.000149435 -0.000086089 0.000057058 -0.000008696 0.000089594 -0.000067275 0.000013461 -0.000049614 0.000010658 -0.000044633 -0.000214784 0.000203554 0.000029374 0.000030414 -0.000037642 -0.000128024 -0.000043982 0.000113375 0.000008771 -0.000034764 0.000041652 0.000003848 0.000071836 -0.000106955 0.000027569 0.000052797 -0.000066985 -0.000027654 -0.000034253 0.000040597 0.000045339 -0.000002697 -0.000188445 0.000060866 0.000003645 -0.000014423 -0.000060090 -0.000090735 0.000072087 0.000167309 0.000072137 0.000086468 -0.000127337 -0.000040973 -0.000011794 0.000238152 0.000281080 -0.000144311 0.000079830 -0.000031922 0.000030850 0.000043451 0.000012425 -0.000025802 -0.000049371 -0.000027739 0.000050532 -0.000004280 0.000034609 -0.000044433 -0.000077698 0.000011553 -0.000012573 0.000006563 -0.000012379 0.000019910 -0.000008903 0.000002035 -0.000005537 -0.000012901 -0.000003079 0.000012827 -0.000036976 0.000015936 -0.000021061 0.000043922 -0.000006466 0.000008070 0.000005910 -0.000006100 0.000008765 0.000006113 0.000002264 -0.000005707 -0.000011827 -0.000015711 0.000022665 -0.000003252 0.000018793 -0.000023075 -0.000029401 0.000002167 -0.000003052 268.17949999999985 AuxInfo=1/0/N:21,19,20,17,18,10,12,9,13,7,15,5,8,6,14,11,16,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:31OO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s5;s2s6;s8s9;s10;s3s11s13;;s1s4s15;s15;s15;s17;s18;s19s20;s7;s9;s10;s12;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000254256 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,10,12,9,13,7,15,5,8,6,14,11,16,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:31OO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s5;s2s6;s8s9;s10;s3s11s13;;s1s4s15;s15;s15;s17;s18;s19s20;s7;s9;s10;s12;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2467.inp" -scrdir="/scratch/" chk=000254256-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 000254256 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 16 16 16 16 12 12 12 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 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 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 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| 0.000259 0.000079 0.004240 0.001531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.260251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.3679389256 230 544 230 72 72 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,19,20,17,18,10,12,9,13,7,15,5,8,6,14,11,16,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:31OO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s5;s2s6;s8s9;s10;s3s11s13;;s1s4s15;s15;s15;s17;s18;s19s20;s7;s9;s10;s12;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457265 0.000000 7.875106 2.827220 0.000000 2.358631 7.723126 8.386314 0.000000 3.780555 3.696113 4.206685 4.245320 0.000000 4.234054 2.416179 3.761213 5.309558 1.429798 0.000000 2.521316 4.883716 5.622865 2.871644 1.417296 2.469883 0.000000 1.415374 5.102575 6.465877 2.936066 2.440881 2.825313 1.416087 0.000000 3.669874 2.881221 4.961130 5.324938 2.457746 1.416624 2.841431 2.438171 0.000000 5.013914 4.184725 3.640286 4.901982 1.467852 2.509367 2.494586 3.785370 3.801538 0.000000 5.721993 1.263021 2.453825 6.706210 2.535975 1.489122 3.835124 4.314413 2.516221 2.922116 0.000000 2.362788 4.284523 6.197745 4.323014 2.834486 2.450684 2.467210 1.417351 1.404255 4.302333 3.809504 0.000000 6.247004 3.743609 2.402862 6.273343 2.493631 2.926874 3.764231 4.933534 4.342765 1.371862 2.594213 5.173631 0.000000 6.630024 2.449102 1.264896 7.132449 2.941801 2.607282 4.358022 5.226586 3.915248 2.486547 1.560575 5.057489 1.474870 0.000000 2.392362 8.844819 10.107536 2.438271 5.914913 6.576630 4.519301 3.758126 6.058084 6.923415 8.064484 4.717975 8.255172 8.845791 0.000000 1.424271 7.606394 8.684207 1.250497 4.478714 5.261134 3.067887 2.522128 4.943471 5.440948 6.734834 3.726409 6.778805 7.419625 1.485575 0.000000 3.702093 10.080011 11.121787 2.881833 6.918438 7.744768 5.501161 4.980191 7.360827 7.745439 9.218084 6.061874 9.110678 9.857447 1.421229 2.483759 0.000000 2.756652 9.004709 10.616507 3.713269 6.534814 6.922666 5.231499 4.152072 6.129479 7.720326 8.396349 4.726233 8.987410 9.378547 1.420436 2.550097 2.460224 0.000000 4.842679 11.294191 12.467766 4.289442 8.261126 9.008644 6.846109 6.200542 8.504927 9.136598 10.493175 7.151891 10.497961 11.202908 2.450541 3.786090 1.408385 2.834426 0.000000 4.166632 10.349541 12.021476 4.885157 7.944180 8.315254 6.632415 5.559533 7.468494 9.116101 9.782115 6.065125 10.392310 10.786039 2.448300 3.829281 2.829756 1.409980 2.453008 0.000000 5.028881 11.417252 12.880465 5.117446 8.711944 9.261125 7.331735 6.443399 8.553320 9.750230 10.747292 7.154678 11.079068 11.624706 2.826915 4.311399 2.445783 2.449141 1.415754 1.415305 0.000000 2.804688 5.844481 6.220239 2.185908 2.184926 3.461829 1.090648 2.181196 3.932046 2.720729 4.718217 3.454109 4.090382 4.976217 4.287245 2.806656 5.027587 5.257178 6.423588 6.604663 7.103167 0.000000 4.542567 2.549118 5.097681 6.364003 3.441330 2.163167 3.935901 3.439176 1.094658 4.670098 2.700506 2.180164 4.979602 4.247690 6.890707 5.887920 8.241895 6.786536 9.313545 8.058687 9.234620 5.026545 0.000000 5.119052 5.281361 4.539757 4.488668 2.198321 3.479773 2.683839 4.094538 4.653866 1.097178 4.018502 4.904261 2.142262 3.482114 6.727842 5.251976 7.370388 7.692182 8.778106 9.049876 9.532866 2.447717 5.605139 0.000000 2.522674 4.969714 7.136079 4.793186 3.927420 3.450577 3.445567 2.167875 2.185280 5.395257 4.699562 1.093284 6.249553 6.046316 4.619829 3.944273 6.029863 4.301711 6.956786 5.531276 6.747689 4.340618 2.540510 5.974203 0.000000 7.170637 4.627603 2.642452 6.933539 3.495107 4.021910 4.653715 5.910062 5.437857 2.159906 3.576013 6.242713 1.095092 2.194461 9.056599 7.571213 9.808881 9.879918 11.211486 11.274387 11.882357 4.795865 6.058362 2.497216 7.324896 0.000000 4.050063 10.161644 10.926136 2.540089 6.776203 7.767789 5.382707 5.146167 7.582168 7.414651 9.200767 6.381728 8.785950 9.672515 2.171657 2.655728 1.094905 3.443651 2.186739 3.924447 3.446686 4.715684 8.542338 6.900662 6.527151 9.386295 0.000000 2.390624 8.203706 10.014678 4.025379 6.082233 6.265834 4.900266 3.641851 5.324949 7.382259 7.704021 3.929512 8.573143 8.807031 2.176864 2.776093 3.446718 1.092776 3.927142 2.181482 3.444151 5.151514 5.879417 7.507638 3.349796 9.530444 4.338164 0.000000 5.821597 12.241209 13.277994 4.950123 9.080097 9.915922 7.663677 7.138673 9.491417 9.851049 11.390567 8.160799 11.221677 12.014841 3.443069 4.655805 2.172769 3.929321 1.094898 3.445119 2.180993 7.131433 10.333487 9.397304 8.016040 11.870186 2.522472 5.022040 0.000000 4.806529 10.659473 12.528382 5.848449 8.565214 8.777823 7.324105 6.132680 7.794472 9.818553 10.208338 6.414608 11.047210 11.319610 3.440897 4.718938 3.924750 2.173221 3.444652 1.094999 2.179673 7.420004 8.255330 9.844941 5.719055 11.976607 5.019443 2.513737 4.349079 0.000000 6.096496 12.443575 13.960765 6.191358 9.800425 10.321717 8.424218 7.511855 9.569706 10.845757 11.804849 8.166552 12.173796 12.707209 3.922473 5.406854 3.437596 3.440320 2.180284 2.179723 1.095558 8.196560 10.208545 10.623155 7.693858 12.977625 4.354021 4.349225 2.511495 2.509317 0.000000 C17H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,19,20,17,18,10,12,9,13,7,15,5,8,6,14,11,16,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:31OO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s7;s6;s5;s2s6;s8s9;s10;s3s11s13;;s1s4s15;s15;s15;s17;s18;s19s20;s7;s9;s10;s12;s13;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1642069 0.1145709 0.1043060 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= 10731 NPrTT= 56416 LenC2= 8765 LenP2D= 28479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.49D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 215 215 215 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -953.135481944627 -953.216495758411 -0.081013813784 -953.339258552698 -0.122762794287 -951.675092150285 1.664166402413 -953.236783048071 -1.561690897785 -953.349049013599 -0.112265965528 -953.466093927133 -0.117044913534 -953.487124105933 -0.021030178801 -953.490086719441 -0.002962613507 -953.490719242002 -0.000632522561 -953.490760262641 -0.000041020639 -953.490772819707 -0.000012557066 -953.490822645370 -0.000049825662 -953.490821988084 0.000000657285 -953.490822930248 -0.000000942164 -953.490822929304 0.000000000945 -953.490823008433 -0.000000079130 -953.490823015679 -0.000000007245 -953.490823015896 -0.000000000217 -953.490823015946 -0.000000000050 -953.490823015961 -0.000000000015 -953.490823016 21 9.489603241445e+02 -5.066923851321e+03 1.743104765235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035437. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 1.33D+03 2.52D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 5.76D+02 6.60D+00. 93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 1.82D+00 1.14D-01. 93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 2.33D-03 4.15D-03. 85 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 6.53D-07 5.93D-05. 24 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 5.73D-11 6.50D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 8.05D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 483 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.925 5.307 198.349 0.001 0.011 72.271 767.405 -1.346 469.124 0.025 0.046 108.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2069.800S 2018-02-14T12:15:56.000+01:00 -18.84581 -18.79074 -18.77659 -18.77418 -10.06258 -10.00977 -10.00441 -10.00106 -9.95726 -9.95154 -9.95089 -9.94328 -9.94151 -9.94117 -9.94039 -9.93836 -9.93779 -9.93632 -9.93442 -9.93407 -9.93398 -1.04258 -0.97733 -0.97222 -0.95304 -0.82549 -0.80819 -0.77057 -0.73350 -0.71650 -0.70526 -0.70154 -0.65665 -0.62867 -0.59958 -0.58081 -0.56745 -0.55371 -0.53622 -0.50775 -0.49050 -0.47425 -0.46481 -0.44885 -0.43697 -0.43533 -0.42347 -0.42038 -0.41268 -0.40803 -0.40457 -0.40173 -0.39979 -0.38145 -0.37494 -0.37253 -0.36198 -0.34895 -0.34474 -0.33936 -0.33845 -0.33249 -0.32809 -0.32520 -0.29050 -0.26064 -0.25760 -0.25513 -0.24961 -0.23949 -0.23456 -0.20512 -0.15848 -0.11455 -0.08915 -0.06472 -0.05608 -0.03100 -0.01837 0.02848 0.03570 0.07699 0.08375 0.08616 0.09542 0.10679 0.10878 0.11516 0.12096 0.12653 0.13242 0.14069 0.14718 0.15242 0.15603 0.15802 0.17089 0.18720 0.19377 0.20147 0.20885 0.21846 0.22170 0.22536 0.23983 0.24012 0.25683 0.26231 0.26351 0.26475 0.27479 0.28248 0.29093 0.29207 0.29799 0.30578 0.30868 0.31198 0.32647 0.32665 0.32900 0.33303 0.33350 0.33892 0.34190 0.35248 0.35780 0.35953 0.36695 0.36905 0.37368 0.38240 0.38317 0.38563 0.38848 0.39805 0.39935 0.41179 0.41896 0.42564 0.43518 0.44938 0.45046 0.45753 0.47180 0.47333 0.48408 0.49068 0.49645 0.50990 0.52348 0.52595 0.53551 0.56951 0.58107 0.58368 0.59684 0.60010 0.62060 0.63332 0.64342 0.65645 0.66667 0.68776 0.70108 0.70522 0.70954 0.72806 0.74489 0.76900 0.79829 0.80688 0.81532 0.81711 0.84597 0.85742 0.86676 0.87741 0.88408 0.91564 0.92094 0.93469 0.94459 0.95788 0.96385 0.97831 1.00668 1.01806 1.03217 1.04146 1.07518 1.09709 1.10676 1.14352 1.15412 1.17543 1.17720 1.20636 1.22631 1.25887 1.29508 1.36450 1.39178 1.42346 1.46533 1.65639 1.66517 1.68996 1.73878 22.21702 22.26651 22.43871 22.45762 22.52225 22.52783 22.53033 22.55589 22.56130 22.59360 22.63687 22.65245 22.67321 22.69766 22.71125 22.74625 22.76294 41.49147 41.52144 41.52849 41.53948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.308168 -0.153532 -0.155203 -0.231642 0.478774 0.218480 -0.496862 0.387196 -0.330998 -0.344380 -0.095774 -0.425658 -0.318905 0.061291 0.219634 0.163157 -0.325015 -0.324653 -0.219514 -0.214031 -0.217427 0.317780 0.288390 0.248326 0.265786 0.262286 0.270158 0.266486 0.238983 0.236756 0.238280 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 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.308168 -0.153532 -0.155203 -0.231642 0.478774 0.218480 -0.179082 0.387196 -0.042608 -0.096054 -0.095774 -0.159873 -0.056618 0.061291 0.219634 0.163157 -0.054857 -0.058168 0.019470 0.022725 0.020853 0.00000 3.50263980e+00 -3.04805988e-01 1.27588044e-03 3.90924703e+02 5.30664373e+00 1.98348608e+02 1.44977564e-03 1.08730948e-02 7.22712343e+01 -5.9232 -0.0006 0.0008 0.0009 5.8376 6.7915 21.6812 27.7518 55.0117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1246 27.7135 55.0101 64.1577 64.3331 112.9953 151.6442 158.0218 182.8172 206.6429 280.0372 298.6559 339.6925 341.8200 364.6955 396.1284 402.4307 423.1758 437.8336 441.1749 488.2297 521.4316 533.0435 583.8605 591.0483 614.1915 637.1989 672.6938 681.3333 698.5426 700.6330 703.9064 794.8229 795.5637 807.0201 817.5281 844.7674 863.7962 876.8411 916.7497 935.3600 936.6804 957.6901 990.1103 994.9837 997.7344 1003.9840 1007.2349 1012.3228 1034.1701 1081.1617 1088.8383 1127.3488 1144.6370 1176.8645 1184.6869 1205.3374 1225.5666 1235.5843 1261.6636 1283.8416 1317.6978 1369.7645 1388.3456 1393.1831 1426.5085 1439.8942 1477.5230 1482.5279 1549.0334 1564.2336 1580.4264 1585.6069 1609.1446 1612.0610 1618.6979 1636.5369 3125.0622 3135.7093 3147.6903 3155.8017 3159.3820 3163.5883 3170.9175 3177.7154 3185.1019 3198.6414 5.8630 6.0759 8.5429 8.0956 6.4167 7.6406 6.8982 4.6666 5.5950 8.5938 6.1810 7.0527 4.3181 14.9255 6.5764 9.8203 2.8181 3.3135 3.7236 8.7522 7.6542 6.6153 4.1209 6.3312 3.7810 6.4451 7.2384 5.2438 8.0070 1.6637 7.4822 2.7779 8.3238 2.0848 6.7653 2.0670 1.6377 1.2496 2.5020 4.1819 1.4661 8.2046 1.4159 6.3416 1.3804 1.3877 1.3557 5.2114 1.3366 2.1476 2.2853 1.6119 1.3666 1.9254 1.0566 1.1527 2.0994 2.6642 3.1088 2.1949 1.8846 1.3185 2.0111 7.9462 10.0084 3.8023 2.2642 2.2600 2.9784 11.1142 8.9648 7.8654 6.4018 7.7274 6.5740 6.7685 11.3838 1.0886 1.0859 1.0893 1.0893 1.0941 1.0971 1.0986 1.0966 1.0971 1.0931 0.0015 0.0027 0.0152 0.0196 0.0156 0.0575 0.0935 0.0687 0.1102 0.2162 0.2856 0.3706 0.2936 1.0275 0.5153 0.9079 0.2689 0.3496 0.4206 1.0037 1.0750 1.0597 0.6899 1.2716 0.7782 1.4325 1.7316 1.3981 2.1900 0.4783 2.1640 0.8110 3.0982 0.7774 2.5960 0.8140 0.6886 0.5493 1.1334 2.0707 0.7557 4.2412 0.7651 3.6628 0.8052 0.8139 0.8051 3.1150 0.8070 1.3533 1.5739 1.1259 1.0233 1.4863 0.8622 0.9532 1.7971 2.3577 2.7963 2.0585 1.8302 1.3488 2.2232 9.0242 11.4454 4.5587 2.7658 2.9068 3.8570 15.7126 12.9239 11.5750 9.4829 11.7890 10.0656 10.4491 17.9634 6.2637 6.2907 6.3587 6.3920 6.4346 6.4695 6.5083 6.5240 6.5573 6.5890 1.1547 1.1307 2.6458 1.6640 0.8333 2.2465 1.6524 2.4947 0.1527 2.9327 0.0332 7.6444 0.2756 2.7530 7.2572 0.7690 0.0001 1.2811 1.0290 1.6221 3.3819 1.2251 15.2655 4.5201 2.8633 1.7477 14.5981 16.4471 7.1766 69.0521 6.3101 35.4660 12.5096 22.6172 12.2786 22.7154 3.7057 0.1546 35.7801 23.3963 45.3777 38.1047 5.2620 32.9099 0.6657 0.1501 0.3194 465.3657 0.2242 123.3531 43.1446 22.7156 16.0623 392.7150 0.3086 108.8561 95.0999 135.1635 466.7257 115.4274 63.8145 0.7652 6.7492 42.4564 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