Gaussian 09 GINC-KIMIK2029 CBGUSER 000224167 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2111999999998 0 1 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,18,19,8,9,20,21,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s6s18;s5s7s19;s10;s11;s12;s13;s14;s15;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5848.inp" -scrdir="/scratch/" chk=000224167.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 000224167 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 16 16 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 31.9720718 15.9949146 15.9949146 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 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 1 1 1 1 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 8 9 20 30 21 31 20 21 10 12 11 13 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 20 21 1.4504 1.4504 1.7502 1.7501 1.377 0.9974 1.377 0.9974 1.2089 1.2089 1.3963 1.3957 1.3962 1.3957 1.3981 1.0961 1.3981 1.0961 1.3991 1.0962 1.399 1.0962 1.403 1.0943 1.403 1.0943 1.401 1.0942 1.401 1.0942 1.4868 1.4868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 20 21 1 1 10 1 1 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 4 4 6 5 5 7 1 1 1 1 1 1 4 5 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 3 8 9 8 9 9 30 31 10 12 12 11 13 13 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 20 20 17 21 21 6 18 18 7 19 19 120.8044 107.933 107.9786 107.9801 107.9321 102.7567 112.1855 112.1868 119.6815 119.6606 120.6474 119.6816 119.6612 120.6467 119.8841 120.4251 119.6824 119.8848 120.4243 119.6826 119.9241 120.4071 119.6604 119.9247 120.4065 119.6604 119.4118 120.7245 119.863 119.4116 120.7246 119.8631 119.3887 120.7155 119.8951 119.3886 120.7156 119.895 120.7275 117.9944 121.2774 120.7272 117.9944 121.2777 119.6402 111.3538 129.0058 119.6407 111.3532 129.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 8 8 30 30 31 31 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 22 22 9 9 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 16 16 15 15 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 20 20 21 21 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 12 10 12 10 12 11 13 11 13 11 13 6 18 7 19 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 20 16 20 17 21 17 21 14 20 14 20 15 21 15 21 4 6 4 6 5 7 5 7 156.0738 -22.7545 23.9355 -154.8928 -89.9785 91.1932 23.9291 -154.8984 156.0658 -22.7618 -89.9852 91.1872 -0.3959 179.7631 -0.3977 179.7649 179.8032 -1.252 -1.3802 177.5645 -179.8285 1.2279 1.3547 -177.5889 179.8046 -1.2491 -1.3796 177.5667 -179.8299 1.2254 1.354 -177.5906 0.4191 -179.8885 -178.5335 1.1589 0.4192 -179.8883 -178.5349 1.1576 -0.3676 179.9465 178.5839 -1.102 -0.3678 179.9462 178.5848 -1.1012 0.5608 -179.7481 -179.1344 0.5568 0.5598 -179.7494 -179.1354 0.5554 -0.5865 179.7326 179.1021 -0.5788 -0.5855 179.734 179.1031 -0.5774 -179.1081 1.0697 0.5812 -179.241 -179.1085 1.0734 0.5806 -179.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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= 11325 NPrTT= 58440 LenC2= 9487 LenP2D= 30136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.44D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00940 0.00941 0.01027 0.01030 0.01275 0.01700 0.01702 0.01759 0.01759 0.01996 0.01997 0.02066 0.02067 0.02083 0.02084 0.02089 0.02091 0.02106 0.02106 0.02124 0.02127 0.02127 0.02136 0.02139 0.02166 0.05994 0.10259 0.10320 0.11915 0.13012 0.15838 0.15991 0.15992 0.15993 0.15994 0.16000 0.16000 0.16000 0.16029 0.16766 0.19005 0.19940 0.21999 0.22011 0.22998 0.23249 0.23988 0.24950 0.24965 0.24971 0.24998 0.25000 0.25000 0.25195 0.25494 0.26880 0.30473 0.33802 0.34078 0.34103 0.34110 0.34114 0.34307 0.34316 0.34334 0.34361 0.34599 0.38735 0.41761 0.41815 0.41858 0.42098 0.45348 0.45384 0.45436 0.45846 0.45859 0.46216 0.46228 0.47393 0.48142 0.49662 0.49677 0.50828 0.95750 0.99240 1.00497 RFO step: Lambda=-4.70597693D-07. 1 2 0.00142764 0.00000085 0.00000426 0.00000424 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 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 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 3.09219 3.09219 3.59790 3.59791 2.64748 1.87950 2.64747 1.87950 2.36791 2.36791 2.65344 2.65219 2.65344 2.65220 2.66474 2.06877 2.66474 2.06877 2.66697 2.06894 2.66697 2.06894 2.68255 2.06828 2.68255 2.06828 2.68160 2.06526 2.68160 2.06526 2.81928 2.81928 2.16472 1.85974 1.86133 1.86132 1.85975 1.83236 1.90492 1.90491 2.05852 2.05640 2.16692 2.05852 2.05640 2.16691 2.05188 2.10248 2.12842 2.05188 2.10249 2.12841 2.05418 2.10074 2.12787 2.05418 2.10075 2.12786 2.09460 2.11435 2.07422 2.09460 2.11435 2.07422 2.09178 2.10809 2.08329 2.09179 2.10809 2.08329 2.10656 2.05483 2.12172 2.10656 2.05483 2.12173 2.13086 1.96116 2.19117 2.13086 1.96116 2.19117 2.72732 -0.36074 0.38360 -2.70447 -1.58557 1.60954 0.38364 -2.70443 2.72738 -0.36069 -1.58552 1.60959 -0.00425 3.13880 -0.00389 3.13850 -3.11484 -0.00309 -0.03046 3.08129 3.11403 0.00241 0.02958 -3.08204 -3.11487 -0.00312 -0.03048 3.08127 3.11406 0.00243 0.02961 -3.08202 0.00810 -3.14035 -3.10318 0.03156 0.00809 -3.14033 -3.10319 0.03158 -0.00632 -3.14134 3.10480 -0.03022 -0.00631 -3.14137 3.10482 -0.03024 0.01338 -3.14053 -3.12151 0.00776 0.01342 -3.14046 -3.12150 0.00780 -0.01430 3.14010 3.12082 -0.00798 -0.01433 3.14003 3.12082 -0.00801 -3.13242 0.01069 -0.00326 3.13985 -3.13211 0.01031 -0.00292 3.13950 0.00022 0.00022 -0.00008 -0.00008 0.00006 0.00003 0.00006 0.00003 0.00024 0.00024 0.00005 0.00004 0.00005 0.00004 -0.00006 0.00001 -0.00006 0.00001 -0.00005 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00006 0.00003 0.00002 -0.00006 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00048 0.00048 -0.00086 -0.00086 0.00002 0.00008 0.00001 0.00008 0.00002 0.00002 0.00010 0.00007 0.00010 0.00007 -0.00011 0.00000 -0.00011 0.00000 -0.00013 0.00001 -0.00013 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00006 -0.00004 0.00006 0.00002 0.00002 -0.00002 -0.00008 -0.00008 -0.00008 -0.00008 0.00043 0.00013 0.00013 0.00010 0.00007 -0.00018 0.00010 0.00007 -0.00018 0.00010 -0.00011 0.00002 0.00010 -0.00011 0.00002 0.00008 -0.00013 0.00005 0.00008 -0.00013 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00005 -0.00004 0.00010 -0.00015 -0.00001 0.00010 -0.00015 -0.00001 -0.00008 0.00015 0.00006 0.00029 -0.00001 0.00022 0.00006 0.00029 -0.00008 0.00015 -0.00001 0.00022 -0.00011 0.00016 -0.00002 0.00005 0.00017 0.00020 -0.00007 -0.00003 -0.00018 -0.00022 0.00006 0.00001 0.00017 0.00020 -0.00007 -0.00003 -0.00018 -0.00022 0.00006 0.00001 0.00005 0.00008 0.00002 0.00004 0.00005 0.00008 0.00001 0.00004 -0.00003 -0.00005 0.00001 -0.00001 -0.00003 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 -0.00002 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00003 0.00003 -0.00014 0.00013 -0.00014 0.00014 -0.00004 0.00003 -0.00003 0.00003 0.00025 0.00025 -0.00003 -0.00003 0.00010 -0.00002 0.00010 -0.00002 0.00021 0.00022 0.00006 0.00008 0.00006 0.00008 -0.00005 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 0.00004 -0.00007 0.00004 -0.00007 0.00001 0.00002 -0.00026 0.00005 0.00008 0.00008 0.00005 0.00005 -0.00020 -0.00020 0.00008 0.00006 -0.00015 0.00008 0.00006 -0.00015 0.00007 -0.00018 0.00010 0.00007 -0.00018 0.00010 0.00006 -0.00020 0.00013 0.00006 -0.00020 0.00013 0.00008 0.00002 -0.00010 0.00008 0.00002 -0.00010 0.00006 -0.00002 -0.00004 0.00007 -0.00002 -0.00004 -0.00013 0.00001 0.00011 -0.00013 0.00001 0.00012 -0.00034 0.00027 0.00007 -0.00034 0.00027 0.00007 0.00011 0.00012 0.00035 0.00036 0.00023 0.00025 0.00035 0.00036 0.00011 0.00012 0.00024 0.00025 0.00102 -0.00113 -0.00096 0.00101 0.00021 0.00007 0.00020 0.00006 -0.00022 -0.00008 -0.00021 -0.00007 0.00020 0.00006 0.00019 0.00005 -0.00021 -0.00007 -0.00020 -0.00006 -0.00008 -0.00017 0.00008 -0.00001 -0.00003 -0.00020 0.00012 -0.00005 0.00009 0.00018 -0.00006 0.00003 0.00005 0.00021 -0.00010 0.00006 -0.00003 -0.00005 0.00006 0.00004 -0.00011 -0.00016 0.00005 0.00000 0.00002 0.00004 -0.00007 -0.00004 0.00010 0.00016 -0.00006 0.00000 0.00118 -0.00106 0.00116 -0.00108 -0.00092 0.00113 -0.00098 0.00107 0.00073 0.00073 -0.00088 -0.00088 0.00012 0.00007 0.00012 0.00007 0.00024 0.00024 0.00015 0.00015 0.00015 0.00015 -0.00016 0.00002 -0.00016 0.00002 -0.00013 0.00002 -0.00013 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00029 -0.00002 0.00000 0.00000 -0.00002 0.00049 -0.00007 -0.00007 0.00018 0.00013 -0.00033 0.00018 0.00013 -0.00033 0.00017 -0.00029 0.00012 0.00017 -0.00029 0.00012 0.00015 -0.00033 0.00018 0.00015 -0.00033 0.00018 0.00007 0.00001 -0.00008 0.00007 0.00001 -0.00008 0.00009 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 -0.00014 0.00007 0.00008 -0.00015 0.00007 0.00008 -0.00022 0.00014 0.00008 -0.00022 0.00014 0.00008 0.00003 0.00027 0.00041 0.00065 0.00022 0.00047 0.00041 0.00066 0.00003 0.00028 0.00023 0.00047 0.00091 -0.00098 -0.00097 0.00106 0.00038 0.00027 0.00013 0.00003 -0.00040 -0.00030 -0.00015 -0.00006 0.00037 0.00026 0.00012 0.00002 -0.00038 -0.00029 -0.00014 -0.00005 -0.00003 -0.00009 0.00009 0.00003 0.00002 -0.00012 0.00013 0.00000 0.00006 0.00013 -0.00005 0.00002 0.00002 0.00015 -0.00008 0.00005 -0.00005 -0.00007 0.00001 0.00000 -0.00012 -0.00017 0.00001 -0.00004 0.00003 0.00005 -0.00003 -0.00002 0.00011 0.00016 -0.00003 0.00003 0.00104 -0.00092 0.00103 -0.00094 -0.00096 0.00115 -0.00101 0.00110 3.09292 3.09292 3.59701 3.59702 2.64759 1.87957 2.64759 1.87957 2.36814 2.36814 2.65359 2.65234 2.65359 2.65235 2.66458 2.06879 2.66458 2.06879 2.66683 2.06896 2.66684 2.06896 2.68256 2.06828 2.68256 2.06828 2.68160 2.06526 2.68160 2.06526 2.81931 2.81931 2.16444 1.85972 1.86133 1.86132 1.85973 1.83284 1.90484 1.90484 2.05870 2.05653 2.16659 2.05870 2.05654 2.16658 2.05205 2.10219 2.12854 2.05205 2.10220 2.12853 2.05432 2.10041 2.12805 2.05432 2.10042 2.12804 2.09467 2.11436 2.07414 2.09467 2.11435 2.07414 2.09187 2.10802 2.08327 2.09188 2.10802 2.08327 2.10642 2.05490 2.12180 2.10642 2.05490 2.12180 2.13064 1.96129 2.19126 2.13063 1.96129 2.19125 2.72735 -0.36047 0.38400 -2.70382 -1.58535 1.61001 0.38406 -2.70377 2.72741 -0.36042 -1.58529 1.61006 -0.00334 3.13783 -0.00486 3.13956 -3.11446 -0.00282 -0.03032 3.08132 3.11364 0.00211 0.02943 -3.08209 -3.11450 -0.00286 -0.03035 3.08129 3.11368 0.00214 0.02947 -3.08207 0.00808 -3.14044 -3.10308 0.03159 0.00811 -3.14045 -3.10306 0.03158 -0.00626 -3.14121 3.10476 -0.03020 -0.00630 -3.14122 3.10473 -0.03019 0.01333 -3.14060 -3.12150 0.00776 0.01330 -3.14064 -3.12150 0.00776 -0.01426 3.14015 3.12078 -0.00799 -0.01422 3.14019 3.12079 -0.00798 -3.13138 0.00977 -0.00224 3.13891 -3.13307 0.01146 -0.00393 3.14060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000044 0.006496 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.690857e-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 1 1 1 1 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 8 9 20 30 21 31 20 21 10 12 11 13 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 20 21 1.6363 1.6363 1.9039 1.9039 1.401 0.9946 1.401 0.9946 1.253 1.253 1.4041 1.4035 1.4041 1.4035 1.4101 1.0947 1.4101 1.0947 1.4113 1.0948 1.4113 1.0948 1.4195 1.0945 1.4195 1.0945 1.419 1.0929 1.419 1.0929 1.4919 1.4919 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 8 20 21 1 1 10 1 1 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 4 4 6 5 5 7 1 1 1 1 1 1 4 5 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 3 8 9 8 9 9 30 31 10 12 12 11 13 13 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 20 20 17 21 21 6 18 18 7 19 19 124.0295 106.5552 106.6463 106.6459 106.5559 104.9863 109.1437 109.1436 117.9445 117.8228 124.1552 117.9445 117.8232 124.1548 117.5638 120.4635 121.9497 117.564 120.464 121.949 117.6957 120.3634 121.9178 117.6958 120.3638 121.9172 120.0116 121.1431 118.8442 120.0116 121.1431 118.8442 119.8504 120.7848 119.3637 119.8505 120.7847 119.3637 120.6972 117.7332 121.5657 120.6971 117.7331 121.566 122.089 112.3659 125.545 122.0891 112.3659 125.545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 8 8 30 30 31 31 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 22 22 9 9 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 16 16 15 15 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 20 20 21 21 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 12 10 12 10 12 11 13 11 13 11 13 6 18 7 19 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 20 16 20 17 21 17 21 14 20 14 20 15 21 15 21 4 6 4 6 5 7 5 156.2641 -20.6691 21.9786 -154.9546 -90.8467 92.2201 21.981 -154.9524 156.2674 -20.6661 -90.8437 92.2228 -0.2435 179.8402 -0.2229 179.8226 -178.4673 -0.1772 -1.7451 176.545 178.4209 0.1382 1.695 -176.5877 -178.4688 -0.1786 -1.7463 176.5439 178.4225 0.1395 1.6963 -176.5867 0.4641 -179.9287 -177.7989 1.8083 0.4635 -179.9275 -177.7996 1.8094 -0.3621 -179.9855 177.8922 -1.7312 -0.3618 -179.9871 177.8928 -1.7325 0.7667 -179.9392 -178.8494 0.4447 0.7689 -179.9352 -178.849 0.4469 -0.8191 179.9142 178.8097 -0.457 -0.8211 179.9103 178.8096 -0.459 -179.4745 0.6127 -0.1869 179.9003 -179.4569 0.5905 -0.1675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2111999999998 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,18,19,8,9,20,21,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s6s18;s5s7s19;s10;s11;s12;s13;s14;s15;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450426 0.000000 1.450422 2.522328 0.000000 6.670665 7.024513 7.453130 0.000000 6.670641 7.453075 7.024473 10.555777 0.000000 6.826850 7.570314 7.230362 2.236904 10.388047 0.000000 6.826831 7.230288 7.570264 10.388172 2.236911 10.690989 0.000000 1.750160 2.594227 2.594989 4.960840 7.258506 5.102074 7.399447 0.000000 1.750146 2.594955 2.594198 7.258524 4.960829 7.399412 5.102071 2.734735 0.000000 2.726293 3.844138 2.943382 4.784357 7.489816 4.316902 7.971868 1.396251 3.518694 0.000000 2.726273 2.943307 3.844080 7.489950 4.784339 7.971926 4.316894 3.518755 1.396241 4.520741 0.000000 2.725574 2.936967 3.840366 4.115983 7.897664 4.847323 7.683126 1.395726 3.530513 2.425771 3.830155 0.000000 2.725563 3.840355 2.936970 7.897581 4.115967 7.682974 4.847312 3.530452 1.395719 3.829997 2.425748 4.546297 0.000000 4.028243 4.983713 4.324547 3.655385 8.301838 2.921674 8.738446 2.418607 4.716108 1.398150 5.543464 2.804525 5.000679 0.000000 4.028218 4.324465 4.983653 8.301974 3.655379 8.738486 2.921675 4.716156 2.418599 5.543438 1.398141 5.000836 2.804505 6.470183 0.000000 4.028818 4.320357 4.982382 2.716933 8.674339 3.662852 8.475687 2.419424 4.726154 2.805558 4.994788 1.399052 5.572007 2.437235 6.010750 0.000000 4.028797 4.982348 4.320335 8.674277 2.716928 8.475531 3.662853 4.726108 2.419414 4.994631 2.805537 5.572039 1.399041 6.010589 2.437223 6.501657 0.000000 4.533032 5.166804 5.168644 2.365906 8.850611 2.436056 8.962397 2.782872 5.207412 2.418676 5.732770 2.417432 5.752632 1.403033 6.665033 1.401022 6.683344 0.000000 4.533011 5.168584 5.166760 8.850662 2.365902 8.962346 2.436059 5.207421 2.782866 5.732683 2.418661 5.752740 2.417418 6.664958 1.403028 6.683439 1.401018 7.083988 0.000000 6.019345 6.620046 6.605720 1.376957 9.906235 1.208854 10.013576 4.269243 6.626792 3.764984 7.085378 3.791496 7.092279 2.477373 7.914431 2.517220 7.921735 1.486800 8.291677 0.000000 6.019327 6.605656 6.620003 9.906322 1.376960 10.013545 1.208853 6.626814 4.269240 7.085302 3.764973 7.092410 3.791486 7.914368 2.477372 7.921862 2.517222 8.291700 1.486804 9.393614 0.000000 2.876235 4.183734 2.568108 5.763920 7.298328 4.995178 8.060619 2.168199 3.587265 1.096123 4.805263 3.419596 3.561682 2.161970 5.754580 3.901405 4.761552 3.412372 5.725900 4.638233 7.065065 0.000000 2.876205 2.567998 4.183663 7.298511 5.763911 8.060731 4.995178 3.587344 2.168188 4.805303 1.096129 3.561862 3.419577 5.754654 2.161969 4.761744 3.901391 5.726031 3.412365 7.065193 4.638230 5.257214 0.000000 2.874945 2.556306 4.176712 4.755765 8.028065 5.798344 7.543709 2.167623 3.607648 3.419661 3.578416 1.096228 4.835437 3.900489 4.786435 2.162630 5.792046 3.410944 5.761290 4.676734 7.077386 4.325331 3.014137 0.000000 2.874932 4.176728 2.556340 8.027874 4.755751 7.543448 5.798338 3.607521 2.167614 3.578168 3.419640 4.835357 1.096231 4.786179 3.900473 5.791918 2.162623 5.761082 3.410934 7.077150 4.676729 3.013863 4.325311 5.285986 0.000000 4.897831 5.956185 4.958437 4.018629 8.715956 2.627833 9.359131 3.415595 5.515941 2.171598 6.431744 3.898791 5.576585 1.094339 7.269286 3.425273 6.522264 2.166820 7.298902 2.670733 8.480317 2.500151 6.740570 4.994674 5.207754 0.000000 4.897802 4.958337 5.956113 8.716155 4.018627 9.359223 2.627836 5.516006 3.415583 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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 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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 0.74088 1.22760 0.97478 1.00593 1.13791 0.45480 1.80047 1.79999 1.80072 0.20804 0.20828 0.20670 0.76339 0.74759 0.76633 0.48018 0.44697 0.18103 1.13252 0.85908 0.95445 1.02847 1.25109 1.15660 1.00864 0.44824 0.41018 0.30681 1.13252 0.85908 0.95445 1.02847 1.25110 1.15660 1.00864 0.44823 0.41017 0.30681 1.13229 0.85946 0.94789 0.88082 1.13510 1.18627 1.14768 0.36958 0.42651 0.35849 1.13229 0.85946 0.94789 0.88082 1.13472 1.18665 1.14768 0.36915 0.42695 0.35849 1.13245 0.85921 0.97358 0.83651 1.14262 1.09450 1.17229 0.35000 0.34762 0.30164 1.13245 0.85921 0.97358 0.83651 1.14299 1.09413 1.17229 0.34993 0.34768 0.30163 1.17426 0.81382 0.74435 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AuxInfo=1/0/N:14,16,15,17,10,12,11,13,18,19,8,9,20,21,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s6s18;s5s7s19;s10;s11;s12;s13;s14;s15;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636316 0.000000 1.636316 2.889958 0.000000 6.851485 7.223005 7.702190 0.000000 6.851498 7.702190 7.223024 11.139564 0.000000 6.944951 7.766621 7.352777 2.323368 10.939121 0.000000 6.944958 7.352783 7.766643 10.939008 2.323368 11.224610 0.000000 1.903925 2.842160 2.843822 4.990885 7.597760 5.073654 7.681435 0.000000 1.903931 2.843835 2.842177 7.597694 4.990892 7.681416 5.073658 3.020699 0.000000 2.846420 4.090311 3.094301 4.854682 7.865082 4.299949 8.300225 1.404138 3.783800 0.000000 2.846426 3.094329 4.090336 7.864941 4.854681 8.300147 4.299945 3.783770 1.404139 4.780827 0.000000 2.844126 3.083789 4.085518 4.180485 8.266198 4.889868 7.991355 1.403480 3.796133 2.480762 4.102800 0.000000 2.844138 4.085527 3.083809 8.266176 4.180489 7.991391 4.889869 3.796169 1.403482 4.102883 2.480760 4.807918 0.000000 4.158231 5.212047 4.480225 3.704770 8.763731 2.890688 9.153832 2.406757 5.001648 1.410120 5.839793 2.846233 5.311021 0.000000 4.158240 4.480255 5.212082 8.763547 3.704765 9.153731 2.890682 5.001617 2.406762 5.839799 1.410121 5.310929 2.846233 6.823400 0.000000 4.158654 4.472266 5.212052 2.769191 9.125417 3.707725 8.878351 2.408881 5.013121 2.849321 5.304473 1.411299 5.871803 2.466879 6.381415 0.000000 4.158668 5.212069 4.472299 9.125339 2.769193 8.878351 3.707724 5.013140 2.408886 5.304544 2.849320 5.871777 1.411301 6.381497 2.466876 6.859704 0.000000 4.673455 5.364170 5.368189 2.403994 9.345406 2.443238 9.412877 2.769948 5.508600 2.450710 6.055051 2.449301 6.076886 1.419546 7.054338 1.419042 7.075101 0.000000 4.673468 5.368218 5.364211 9.345239 2.403992 9.412799 2.443236 5.508584 2.769955 6.055079 2.450711 6.076811 2.449303 7.054366 1.419546 7.075042 1.419041 7.505536 0.000000 6.164690 6.813787 6.796661 1.400984 10.460190 1.253043 10.531325 4.261270 6.935261 3.795655 7.425680 3.827589 7.432707 2.492377 8.337446 2.540847 8.345723 1.491898 8.753016 0.000000 6.164702 6.796698 6.813838 10.459930 1.400983 10.531168 1.253043 6.935216 4.261275 7.425676 3.795654 7.432591 3.827591 8.337429 2.492374 8.345610 2.540848 8.752963 1.491896 9.911734 0.000000 2.945412 4.409456 2.625952 5.844815 7.628668 4.989587 8.340529 2.174566 3.793046 1.094747 5.004480 3.460328 3.789986 2.195612 5.988656 3.943036 5.026455 3.455847 5.992636 4.686264 7.351779 0.000000 2.945426 2.625995 4.409489 7.628517 5.844805 8.340436 4.989570 3.793011 2.174573 5.004466 1.094747 3.789893 3.460330 5.988629 2.195605 5.026367 3.943035 5.992585 3.455843 7.351749 4.686256 5.394884 0.000000 2.939971 2.606298 4.398246 4.848567 8.336666 5.864913 7.793036 2.172981 3.812826 3.459804 3.806010 1.094834 5.034609 3.940028 5.051977 2.196420 6.028723 3.454740 6.029424 4.732445 7.362473 4.342814 3.223734 0.000000 2.939995 4.398256 2.606316 8.336724 4.848562 7.793146 5.864908 3.812905 2.172987 3.806144 3.459806 5.034660 1.094834 5.052124 3.940027 6.028806 2.196416 6.029553 3.454738 7.362638 4.732443 3.223878 4.342825 5.421549 0.000000 5.033077 6.198251 5.092780 4.043209 9.213303 2.552189 9.808331 3.413850 5.802939 2.186942 6.731119 3.940285 5.900473 1.094485 7.631426 3.447696 6.916259 2.170733 7.706807 2.666496 8.930541 2.555657 6.974277 5.034120 5.500320 0.000000 5.033085 5.092814 6.198288 9.213059 4.043203 9.808183 2.552180 5.802889 3.413854 6.731103 2.186942 5.900352 3.940284 7.631396 1.094485 6.916139 3.447693 7.706743 2.170732 8.930518 2.666492 6.974287 2.555647 5.500145 5.034119 8.477006 0.000000 5.026796 5.073932 6.190895 2.399630 9.806118 4.006531 9.347243 3.411627 5.813683 3.941943 5.894063 2.182891 6.764571 3.449971 6.920390 1.092890 7.673275 2.174630 7.734243 2.754426 8.938556 5.035625 5.470721 2.549671 7.014299 4.336787 7.312868 0.000000 5.026810 6.190912 5.073966 9.806050 2.399632 9.347258 4.006532 5.813707 3.411631 5.894143 3.941942 6.764552 2.182893 6.920486 3.449969 7.673284 1.092890 7.734316 2.174630 8.938689 2.754429 5.470822 5.035624 7.014223 2.549663 7.313008 4.336785 8.526636 0.000000 7.814562 8.212587 8.607643 0.994589 11.917633 2.395924 11.747908 5.938214 8.538904 5.691878 8.812899 5.172028 9.151788 4.445537 9.667393 3.760974 9.977537 3.262706 10.208354 1.966181 11.277933 6.630334 8.595390 5.838496 9.193066 4.591904 10.102050 3.359598 10.614058 0.000000 7.814574 8.607629 8.212594 11.917711 0.994590 11.748110 2.395921 8.539001 5.938220 8.813084 5.691875 9.151847 5.172032 9.667643 4.445530 9.977673 3.760976 10.208592 3.262702 11.278285 1.966179 8.595577 6.630319 9.193033 5.838490 10.102369 4.591893 10.614188 3.359602 12.672280 0.000000 0.4543152 0.1241785 0.1122711 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= 217 217 218 218 218 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 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= 11325 NPrTT= 58440 LenC2= 9305 LenP2D= 29343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.51D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 214 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1386.73378515897 -1386.54326090264 0.190524256325 -1387.18177617537 -0.638515272722 -1387.14328345243 0.038492722938 -1387.31151416333 -0.168230710906 -1387.39375194075 -0.082237777421 -1387.39587584419 -0.002123903440 -1387.39645919207 -0.000583347880 -1387.39654041965 -0.000081227573 -1387.39654198322 -0.000001563576 -1387.39617197733 0.000370005891 -1387.39617243357 -0.000000456234 -1387.39617228522 0.000000148344 -1387.39617257633 -0.000000291104 -1387.39617259855 -0.000000022218 -1387.39617259914 -0.000000000594 -1387.39617259934 -0.000000000197 -1387.39617259936 -0.000000000026 -1387.39617259939 -0.000000000029 -1387.39617260 19 1.384037156783e+03 -6.715278752443e+03 2.215855186291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63443933e-03 -1.79386688e+00 3.23177859e-06 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 8 8 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 -0.000096915 -0.106871686 -0.000004476 0.001662402 0.091797094 -0.164030516 -0.001486559 0.091802923 0.164035461 0.005247413 -0.002949267 -0.029898312 -0.005250507 -0.002938027 0.029897832 0.022573944 -0.020691432 0.064312860 -0.022618843 -0.020641534 -0.064312618 0.040596039 -0.033783191 0.000405033 -0.040659022 -0.033709451 -0.000404877 -0.003632134 0.002565752 0.016337019 0.003644233 0.002563112 -0.016349967 -0.002959883 0.002638506 -0.015969999 0.002973785 0.002635721 0.015979664 0.000591798 -0.000219446 0.007991819 -0.000597438 -0.000220328 -0.007993874 0.000753837 0.000218396 -0.010452341 -0.000759384 0.000214985 0.010456352 0.008628001 -0.007345331 0.004799768 -0.008648938 -0.007329515 -0.004800753 -0.018334616 0.016302834 -0.042066316 0.018373832 0.016259314 0.042069419 -0.000967835 0.001219601 -0.001186237 0.000966470 0.001216786 0.001188961 -0.000992259 0.001143294 0.001257909 0.000990994 0.001141159 -0.001258558 0.000773023 -0.000598496 -0.000601485 -0.000774830 -0.000597266 0.000600471 -0.000196025 0.000162607 0.001651784 0.000195982 0.000162486 -0.001651924 -0.003925179 0.002929490 0.003823115 0.003928610 0.002920908 -0.003825217 0.164035461 0.033807329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1387.47792698547 -1387.47796489739 -0.000037911924 -1387.47794160296 0.000023294438 -1387.47798660147 -0.000044998510 -1387.47777557463 0.000211026838 -1387.47777597555 -0.000000400921 -1387.47777577872 0.000000196826 -1387.47777608994 -0.000000311213 -1387.47777611175 -0.000000021819 -1387.47777611221 -0.000000000454 -1387.47777611236 -0.000000000155 -1387.47777611234 0.000000000022 -1387.47777611238 -0.000000000038 -1387.47777611 13 1.381895327678e+03 -6.594067553599e+03 2.156913042312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V -88.304319 -18.830692 -18.830691 -18.786065 -18.786064 -18.772378 -18.772377 -10.059784 -10.059783 -9.979224 -9.979207 -9.961902 -9.961900 -9.953595 -9.953593 -9.953440 -9.953437 -9.950671 -9.950670 -9.950305 -9.950304 -7.896416 -5.916293 -5.914311 -5.913490 -1.036600 -1.036599 -0.976982 -0.956302 -0.956291 -0.887105 -0.829110 -0.827994 -0.752936 -0.740611 -0.722506 -0.722107 -0.677117 -0.635917 -0.608690 -0.597275 -0.590957 -0.563767 -0.552146 -0.519317 -0.508604 -0.485464 -0.460332 -0.454363 -0.445669 -0.437773 -0.436524 -0.425580 -0.424817 -0.421620 -0.421419 -0.418943 -0.416536 -0.399002 -0.388307 -0.384743 -0.367133 -0.362185 -0.358595 -0.358026 -0.342388 -0.342325 -0.297472 -0.296835 -0.279988 -0.271594 -0.270293 -0.269787 -0.260940 -0.255161 -0.255154 -0.248897 -0.248262 -0.243734 -0.127189 -0.116058 -0.083671 -0.083422 -0.075121 -0.048355 -0.037563 -0.006642 -0.001366 -0.001087 0.022680 0.023056 0.070166 0.076445 0.077397 0.086932 0.113413 0.117077 0.123377 0.125888 0.131653 0.137773 0.146596 0.149029 0.157947 0.177825 0.181363 0.187686 0.193515 0.202317 0.218181 0.229495 0.235161 0.235385 0.246315 0.251081 0.255094 0.261383 0.287273 0.288039 0.297510 0.300468 0.307622 0.311982 0.317550 0.320826 0.332971 0.334578 0.344996 0.346644 0.354892 0.356853 0.358380 0.366083 0.373738 0.376997 0.383377 0.388217 0.392513 0.399498 0.407150 0.411950 0.415924 0.422785 0.452207 0.453477 0.456073 0.460369 0.476060 0.478172 0.487886 0.506075 0.543995 0.563139 0.572513 0.581468 0.581621 0.586303 0.591853 0.594332 0.598433 0.625517 0.632132 0.635051 0.643077 0.656676 0.659648 0.677873 0.682273 0.700562 0.712916 0.735253 0.755123 0.760218 0.777858 0.788856 0.790276 0.795936 0.800476 0.812174 0.816544 0.827336 0.836833 0.862959 0.863004 0.878185 0.907268 0.918523 0.928473 0.941858 0.968356 0.993818 1.001484 1.023168 1.025012 1.035410 1.053221 1.093233 1.094955 1.105567 1.176065 1.177652 1.231689 1.234455 1.324287 1.349435 1.414706 1.425155 1.453990 1.511952 1.558910 1.560701 1.700332 1.702302 5.054382 5.100169 5.165638 7.454066 22.207859 22.246265 22.436279 22.448788 22.525799 22.534630 22.536398 22.551739 22.608290 22.619492 22.682232 22.688024 22.730736 22.749038 41.427942 41.435828 41.439746 41.440352 41.521418 41.521760 191.712447 121.097951 29.116126 29.116127 29.117066 29.117066 29.118953 29.119089 15.956727 15.956881 15.952528 15.954355 15.954106 15.954290 15.954096 15.954274 15.954400 15.954700 15.954375 15.954469 15.954432 15.954618 18.406019 17.467878 17.474326 17.475933 2.509295 2.509314 2.575389 2.848050 2.848086 2.833119 1.573171 1.520602 1.870392 1.687323 1.638329 1.637923 2.226434 1.760517 2.053822 1.507478 1.668933 1.776928 1.669232 1.240482 1.506149 1.806015 2.008697 1.643325 1.771704 1.538131 1.656048 1.946281 1.964522 1.478354 1.478690 1.345073 1.353606 2.506029 1.708874 1.756566 1.388148 1.425481 1.937981 1.825306 1.608972 1.633361 2.286208 2.336779 1.414210 1.239452 1.358375 1.240220 2.174836 2.463923 2.460613 2.243375 2.342463 2.154287 1.795656 1.842594 1.372474 3.241419 1.470637 2.301218 2.293148 2.534652 2.604087 2.695235 1.607837 1.630316 1.757656 1.694621 1.484616 1.635267 1.471426 1.440611 2.228564 2.184289 1.357062 1.652302 1.823326 1.655122 1.372311 1.065527 1.146451 1.512989 1.922623 1.618771 1.301629 1.452236 1.386262 1.324474 1.921840 1.283213 1.511885 1.447756 1.453725 1.838923 1.531266 1.774234 1.575230 1.640906 1.701911 1.681253 1.759423 1.717952 1.574495 1.731017 2.370091 1.777015 1.812959 1.934377 1.931075 1.889782 2.348332 2.114390 1.599921 1.740342 1.780157 1.859767 1.858352 2.173831 2.016925 2.467295 1.664425 1.645945 2.517943 2.087665 2.192478 2.857771 2.129810 2.386688 2.429129 2.701439 3.341223 2.650818 3.371561 2.532114 2.538655 2.060097 2.331059 2.610153 2.431704 2.406665 2.192048 2.734443 2.682548 2.139105 2.611790 2.621939 2.656336 2.620536 2.602408 2.718197 2.587795 2.612672 3.037960 2.965300 2.400144 2.737093 2.777147 2.630542 2.767001 2.643609 2.943176 2.967465 2.862098 2.803837 3.089564 3.076670 2.974773 3.096155 3.106582 3.256563 2.991915 2.840333 3.074233 2.940940 2.686096 2.630538 2.738951 2.750608 3.071675 2.801345 3.228103 4.574650 2.955816 4.605764 4.837686 4.847569 5.172118 5.170153 13.877383 13.811080 13.879370 29.810086 57.412036 57.408002 57.406956 57.405015 57.403958 57.407112 57.407894 57.404036 57.391740 57.390587 57.396579 57.398144 57.383102 57.383417 105.855603 105.853259 105.853664 105.853657 105.841514 105.841445 495.495924 1.381895327678D+03 PT2402.100S Sat Dec 2 16:12:19 2017 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 S O O 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 1.048408 -0.556068 -0.556059 -0.444090 -0.444094 -0.210424 -0.210421 -0.121676 -0.121697 -0.220625 -0.220625 -0.224116 -0.224092 -0.349557 -0.349561 -0.307952 -0.307957 0.268763 0.268767 0.125376 0.125375 0.277061 0.277065 0.277414 0.277403 0.280532 0.280533 0.289831 0.289831 0.391327 0.391326 0.00000 -18.77238 -18.77238 -10.05978 -10.05978 -9.97922 -9.97921 -9.96190 -9.96190 -9.95360 -9.95359 -9.95344 -9.95344 -9.95067 -9.95067 -9.95031 -9.95030 -7.89642 -5.91629 -5.91431 -5.91349 -1.03660 -1.03660 -0.97698 -0.95630 -0.95629 -0.88710 -0.82911 -0.82799 -0.75294 -0.74061 -0.72251 -0.72211 -0.67712 -0.63592 -0.60869 -0.59728 -0.59096 -0.56377 -0.55215 -0.51932 -0.50860 -0.48546 -0.46033 -0.45436 -0.44567 -0.43777 -0.43652 -0.42558 -0.42482 -0.42162 -0.42142 -0.41894 -0.41654 -0.39900 -0.38831 -0.38474 -0.36713 -0.36219 -0.35860 -0.35803 -0.34239 -0.34233 -0.29747 -0.29683 -0.27999 -0.27159 -0.27029 -0.26979 -0.26094 -0.25516 -0.25515 -0.24890 -0.24826 -0.24373 -0.12719 -0.11606 -0.08367 -0.08342 -0.07512 -0.04836 -0.03756 -0.00664 -0.00137 -0.00109 0.02268 0.02306 0.07017 0.07645 0.07740 0.08693 0.11341 0.11708 0.12338 0.12589 0.13165 0.13777 0.14660 0.14903 0.15795 0.17782 0.18136 0.18769 0.19352 0.20232 0.21818 0.22950 0.23516 0.23539 0.24632 0.25108 0.25509 0.26138 0.28727 0.28804 0.29751 0.30047 0.30762 0.31198 0.31755 0.32083 0.33297 0.33458 0.34500 0.34664 0.35489 0.35685 0.35838 0.36608 0.37374 0.37700 0.38338 0.38822 0.39251 0.39950 0.40715 0.41195 0.41592 0.42279 0.45221 0.45348 0.45607 0.46037 0.47606 0.47817 0.48789 0.50607 0.54400 0.56314 0.57251 0.58147 0.58162 0.58630 0.59185 0.59433 0.59843 0.62552 0.63213 0.63505 0.64308 0.65668 0.65965 0.67787 0.68227 0.70056 0.71292 0.73525 0.75512 0.76022 0.77786 0.78886 0.79028 0.79594 0.80048 0.81217 0.81654 0.82734 0.83683 0.86296 0.86300 0.87819 0.90727 0.91852 0.92847 0.94186 0.96836 0.99382 1.00148 1.02317 1.02501 1.03541 1.05322 1.09323 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74102 1.22739 0.97780 1.00492 1.12184 0.65888 1.79797 1.79725 1.79653 0.20945 0.20932 0.20762 0.70970 0.69984 0.71007 0.50827 0.49200 0.25975 1.13287 0.85890 0.97959 1.01638 1.25338 1.14113 0.86527 0.49976 0.45641 0.32191 1.13287 0.85890 0.97959 1.01638 1.25339 1.14114 0.86525 0.49976 0.45642 0.32190 1.13235 0.85939 0.95264 0.89159 1.12337 1.19322 1.13079 0.35443 0.43300 0.36548 1.13235 0.85939 0.95264 0.89159 1.12291 1.19367 1.13080 0.35391 0.43351 0.36549 1.13255 0.85914 0.97736 0.85758 1.15764 1.08885 1.12462 0.37198 0.37004 0.29769 1.13255 0.85914 0.97736 0.85758 1.15806 1.08845 1.12461 0.37197 0.37006 0.29768 1.17450 0.81385 0.75054 0.57084 0.79858 0.80260 0.95074 0.08781 0.13501 -0.02823 1.17450 0.81385 0.75054 0.57084 0.79853 0.80265 0.95074 0.08728 0.13553 -0.02823 1.17438 0.81404 0.75504 0.54724 0.86134 0.81280 0.94241 0.07030 0.12637 0.13043 1.17438 0.81404 0.75504 0.54724 0.86166 0.81248 0.94241 0.06990 0.12680 0.13042 1.17438 0.81403 0.75459 0.54871 0.86033 0.81326 0.94268 0.06642 0.12942 0.13138 1.17438 0.81403 0.75459 0.54871 0.86065 0.81294 0.94269 0.06600 0.12984 0.13140 1.17441 0.81399 0.75665 0.57165 0.85523 0.79711 0.94816 0.11838 0.16233 0.13401 1.17441 0.81399 0.75665 0.57165 0.85557 0.79677 0.94817 0.11811 0.16258 0.13402 1.17441 0.81399 0.75647 0.57225 0.85641 0.79668 0.94821 0.09924 0.14970 0.13762 1.17441 0.81399 0.75647 0.57225 0.85675 0.79634 0.94820 0.09891 0.15004 0.13761 1.17436 0.81398 0.75844 0.44499 0.85120 0.82330 0.93272 0.03778 0.12465 -0.22537 1.17436 0.81398 0.75844 0.44499 0.85138 0.82311 0.93272 0.03725 0.12519 -0.22538 1.17463 0.81388 0.80796 0.22565 0.85059 0.79419 0.79805 0.15207 0.16275 0.09353 1.17463 0.81388 0.80796 0.22564 0.85096 0.79382 0.79805 0.15197 0.16285 0.09353 0.50593 0.20783 0.50593 0.20783 0.50581 0.20762 0.50581 0.20761 0.50797 0.20799 0.50797 0.20799 0.50921 0.20349 0.50921 0.20349 0.47043 0.13755 0.47043 0.13755 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 S O O 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 0.870366 -0.525595 -0.525598 -0.436263 -0.436262 -0.237451 -0.237451 -0.056228 -0.056216 -0.234353 -0.234354 -0.235211 -0.235225 -0.331930 -0.331931 -0.304967 -0.304965 0.263953 0.263953 0.126693 0.126693 0.286246 0.286244 0.286576 0.286580 0.284037 0.284037 0.287296 0.287296 0.392015 0.392015 0.00000 -1.80502101e-03 -1.86585815e+00 -5.63622846e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0046 -4.7425 -0.0001 4.7425 -115.1886 -147.8801 -124.9536 -0.0253 -19.9214 0.0190 14.1521 -18.5393 4.3872 -0.0253 -19.9214 0.0190 0.1845 -136.8262 -0.0024 0.1660 -66.9727 0.1588 0.1242 -22.6664 -0.1168 58.4394 -8074.7874 -2082.5658 -899.3456 3.3532 -889.8304 2.7491 0.4113 18.3547 -0.0519 -1611.1527 -1718.2258 -563.3188 0.4439 -148.7562 1.1102 0 -1387.4777761 7.613E-9 8.97E-5 10.5217634,-13.7835266,3.2617632,-0.0187791,-14.8111031,0.014118 C01 [X(C14H10O6S1)] -0.001805 -1.8658581 -0.0000564 @ -0.000000214 -0.000372512 -0.000000099 -0.000000394 0.000137201 -0.000179532 0.000000836 0.000137206 0.000179746 0.000019728 -0.000004059 -0.000048362 -0.000006941 -0.000023063 0.000048798 0.000136178 -0.000092021 0.000177198 -0.000118271 -0.000117222 -0.000177040 -0.000180420 0.000133008 0.000000194 0.000180858 0.000132638 -0.000000112 0.000129476 -0.000098218 0.000020367 -0.000130764 -0.000096293 -0.000020388 0.000123900 -0.000083919 -0.000036506 -0.000125357 -0.000081773 0.000036430 -0.000077685 0.000057556 -0.000007018 0.000079989 0.000055075 0.000007121 -0.000055406 0.000038079 0.000025946 0.000057836 0.000035518 -0.000026024 0.000043186 -0.000020885 -0.000001486 -0.000027722 -0.000039977 0.000001784 -0.000191495 0.000112468 -0.000143781 0.000142098 0.000179797 0.000142676 -0.000020168 0.000012171 -0.000008140 0.000020087 0.000012428 0.000008131 -0.000026430 0.000013816 0.000010082 0.000026461 0.000013961 -0.000010104 0.000007505 -0.000004190 -0.000003042 -0.000007613 -0.000003842 0.000003043 -0.000000606 0.000002560 -0.000003160 0.000000577 0.000002827 0.000003161 0.000025807 -0.000018822 0.000007252 -0.000025036 -0.000019513 -0.000007133 296.2111999999998 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,18,19,8,9,20,21,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s6s18;s5s7s19;s10;s11;s12;s13;s14;s15;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000224167 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2111999999998 0 1 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,18,19,8,9,20,21,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s6s18;s5s7s19;s10;s11;s12;s13;s14;s15;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10520.inp" -scrdir="/scratch/" chk=000224167-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 000224167 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 16 16 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 31.9720718 15.9949146 15.9949146 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 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| 0.000374 0.000090 0.030211 0.012347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.589551e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.7813587930 238 556 238 79 79 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 0 296.2111999999998 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,18,19,8,9,20,21,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s6s18;s5s7s19;s10;s11;s12;s13;s14;s15;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636317 0.000000 1.636315 2.889958 0.000000 6.851485 7.223005 7.702189 0.000000 6.851498 7.702191 7.223024 11.139564 0.000000 6.944951 7.766621 7.352777 2.323367 10.939121 0.000000 6.944958 7.352784 7.766644 10.939009 2.323367 11.224611 0.000000 1.903925 2.842160 2.843821 4.990886 7.597760 5.073655 7.681435 0.000000 1.903931 2.843836 2.842177 7.597695 4.990892 7.681416 5.073658 3.020699 0.000000 2.846420 4.090311 3.094301 4.854682 7.865083 4.299949 8.300226 1.404138 3.783800 0.000000 2.846426 3.094329 4.090336 7.864941 4.854682 8.300147 4.299946 3.783769 1.404139 4.780827 0.000000 2.844126 3.083790 4.085518 4.180485 8.266198 4.889868 7.991355 1.403480 3.796133 2.480762 4.102800 0.000000 2.844138 4.085528 3.083810 8.266177 4.180489 7.991392 4.889869 3.796169 1.403482 4.102884 2.480761 4.807919 0.000000 4.158232 5.212048 4.480225 3.704770 8.763731 2.890688 9.153833 2.406758 5.001648 1.410120 5.839793 2.846234 5.311022 0.000000 4.158241 4.480256 5.212082 8.763548 3.704765 9.153732 2.890682 5.001617 2.406762 5.839800 1.410122 5.310929 2.846233 6.823400 0.000000 4.158655 4.472267 5.212052 2.769191 9.125417 3.707724 8.878351 2.408882 5.013122 2.849322 5.304473 1.411299 5.871804 2.466879 6.381416 0.000000 4.158668 5.212070 4.472299 9.125340 2.769192 8.878352 3.707724 5.013140 2.408886 5.304544 2.849321 5.871777 1.411301 6.381497 2.466876 6.859705 0.000000 4.673455 5.364170 5.368189 2.403994 9.345406 2.443238 9.412877 2.769949 5.508600 2.450710 6.055051 2.449301 6.076886 1.419546 7.054338 1.419041 7.075101 0.000000 4.673467 5.368219 5.364211 9.345240 2.403992 9.412799 2.443237 5.508584 2.769955 6.055080 2.450712 6.076811 2.449302 7.054366 1.419545 7.075043 1.419041 7.505536 0.000000 6.164690 6.813787 6.796660 1.400983 10.460189 1.253044 10.531325 4.261270 6.935261 3.795654 7.425679 3.827589 7.432707 2.492377 8.337446 2.540847 8.345723 1.491898 8.753016 0.000000 6.164701 6.796697 6.813838 10.459930 1.400984 10.531168 1.253043 6.935215 4.261274 7.425675 3.795654 7.432591 3.827590 8.337429 2.492373 8.345609 2.540847 8.752962 1.491896 9.911734 0.000000 2.945412 4.409457 2.625952 5.844814 7.628668 4.989587 8.340529 2.174566 3.793047 1.094747 5.004479 3.460327 3.789987 2.195611 5.988656 3.943036 5.026455 3.455846 5.992636 4.686264 7.351778 0.000000 2.945426 2.625996 4.409488 7.628518 5.844805 8.340436 4.989570 3.793011 2.174572 5.004467 1.094746 3.789894 3.460331 5.988630 2.195606 5.026367 3.943035 5.992585 3.455843 7.351749 4.686255 5.394884 0.000000 2.939972 2.606298 4.398247 4.848568 8.336667 5.864913 7.793037 2.172981 3.812827 3.459804 3.806010 1.094834 5.034610 3.940029 5.051978 2.196421 6.028724 3.454740 6.029425 4.732445 7.362473 4.342814 3.223734 0.000000 2.939995 4.398257 2.606317 8.336725 4.848562 7.793147 5.864908 3.812905 2.172987 3.806145 3.459806 5.034660 1.094834 5.052124 3.940027 6.028806 2.196415 6.029553 3.454738 7.362638 4.732441 3.223879 4.342824 5.421550 0.000000 5.033078 6.198252 5.092780 4.043209 9.213303 2.552190 9.808332 3.413851 5.802939 2.186942 6.731119 3.940285 5.900473 1.094485 7.631426 3.447696 6.916259 2.170733 7.706807 2.666496 8.930540 2.555657 6.974277 5.034120 5.500321 0.000000 5.033084 5.092814 6.198289 9.213060 4.043203 9.808183 2.552181 5.802889 3.413854 6.731104 2.186943 5.900352 3.940284 7.631397 1.094485 6.916139 3.447694 7.706743 2.170733 8.930517 2.666492 6.974287 2.555647 5.500146 5.034119 8.477006 0.000000 5.026796 5.073933 6.190896 2.399630 9.806118 4.006531 9.347244 3.411628 5.813683 3.941944 5.894063 2.182892 6.764573 3.449972 6.920391 1.092890 7.673275 2.174631 7.734244 2.754426 8.938556 5.035625 5.470722 2.549672 7.014300 4.336787 7.312868 0.000000 5.026810 6.190913 5.073966 9.806050 2.399632 9.347258 4.006532 5.813707 3.411631 5.894144 3.941943 6.764552 2.182892 6.920486 3.449969 7.673285 1.092890 7.734316 2.174630 8.938689 2.754429 5.470822 5.035624 7.014224 2.549663 7.313008 4.336786 8.526636 0.000000 7.814562 8.212587 8.607642 0.994589 11.917633 2.395923 11.747908 5.938214 8.538903 5.691878 8.812898 5.172028 9.151788 4.445536 9.667393 3.760974 9.977537 3.262705 10.208353 1.966180 11.277932 6.630333 8.595390 5.838496 9.193066 4.591903 10.102050 3.359598 10.614058 0.000000 7.814574 8.607629 8.212595 11.917712 0.994590 11.748111 2.395920 8.539001 5.938220 8.813084 5.691875 9.151847 5.172032 9.667643 4.445529 9.977673 3.760976 10.208592 3.262702 11.278285 1.966179 8.595577 6.630319 9.193033 5.838490 10.102370 4.591893 10.614188 3.359602 12.672280 0.000000 C14H10O6S 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 0 296.2111999999998 AuxInfo=1/0/N:14,16,15,17,10,12,11,13,18,19,8,9,20,21,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,17)(16,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:31SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s6s18;s5s7s19;s10;s11;s12;s13;s14;s15;s16;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4543152 0.1241785 0.1122711 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= 11325 NPrTT= 58440 LenC2= 9305 LenP2D= 29343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.51D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 214 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1386.75737160293 -1386.88358675770 -0.126215154764 -1386.98573846842 -0.102151710723 -1385.76679848669 1.218939981728 -1387.43444911168 -1.667650624986 -1387.44904743603 -0.014598324350 -1387.47532250738 -0.026275071350 -1387.47772472480 -0.002402217424 -1387.47797565909 -0.000250934284 -1387.47799779697 -0.000022137882 -1387.47777147874 0.000226318225 -1387.47776698170 0.000004497042 -1387.47777280046 -0.000005818762 -1387.47777415527 -0.000001354811 -1387.47777437829 -0.000000223018 -1387.47777438951 -0.000000011218 -1387.47777439001 -0.000000000500 -1387.47777439008 -0.000000000067 -1387.47777439009 -0.000000000010 -1387.47777439009 -0.000000000007 -1387.47777439 20 1.381895333147e+03 -6.594067492481e+03 2.156913026151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.31D-14 1.04D-09 XBig12= 5.38D+02 9.80D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.31D-14 1.04D-09 XBig12= 2.57D+02 3.36D+00. 93 vectors produced by pass 2 Test12= 1.31D-14 1.04D-09 XBig12= 1.44D+00 1.93D-01. 93 vectors produced by pass 3 Test12= 1.31D-14 1.04D-09 XBig12= 2.13D-03 5.37D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.04D-09 XBig12= 7.99D-07 8.31D-05. 20 vectors produced by pass 5 Test12= 1.31D-14 1.04D-09 XBig12= 8.47D-11 7.47D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.04D-09 XBig12= 1.47D-14 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 482 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.982 0.000 151.576 0.905 -0.003 187.717 392.967 0.000 286.978 14.550 -0.010 520.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2814.700S Sat Dec 2 16:24:22 2017 -88.30432 -18.83069 -18.83069 -18.78606 -18.78606 -18.77238 -18.77238 -10.05978 -10.05978 -9.97922 -9.97921 -9.96190 -9.96190 -9.95360 -9.95359 -9.95344 -9.95344 -9.95067 -9.95067 -9.95031 -9.95030 -7.89642 -5.91629 -5.91431 -5.91349 -1.03660 -1.03660 -0.97698 -0.95630 -0.95629 -0.88710 -0.82911 -0.82799 -0.75294 -0.74061 -0.72251 -0.72211 -0.67712 -0.63592 -0.60869 -0.59728 -0.59096 -0.56377 -0.55215 -0.51932 -0.50860 -0.48546 -0.46033 -0.45436 -0.44567 -0.43777 -0.43652 -0.42558 -0.42482 -0.42162 -0.42142 -0.41894 -0.41654 -0.39900 -0.38831 -0.38474 -0.36713 -0.36219 -0.35860 -0.35803 -0.34239 -0.34233 -0.29747 -0.29683 -0.27999 -0.27159 -0.27029 -0.26979 -0.26094 -0.25516 -0.25515 -0.24890 -0.24826 -0.24373 -0.12719 -0.11606 -0.08367 -0.08342 -0.07512 -0.04836 -0.03756 -0.00664 -0.00137 -0.00109 0.02268 0.02306 0.07017 0.07645 0.07740 0.08693 0.11341 0.11708 0.12338 0.12589 0.13165 0.13777 0.14660 0.14903 0.15794 0.17782 0.18136 0.18769 0.19352 0.20232 0.21818 0.22949 0.23516 0.23539 0.24631 0.25107 0.25509 0.26138 0.28727 0.28804 0.29751 0.30047 0.30762 0.31198 0.31755 0.32083 0.33297 0.33458 0.34499 0.34664 0.35489 0.35686 0.35838 0.36608 0.37374 0.37700 0.38338 0.38822 0.39251 0.39950 0.40715 0.41195 0.41592 0.42279 0.45221 0.45348 0.45607 0.46037 0.47606 0.47817 0.48789 0.50608 0.54399 0.56314 0.57251 0.58147 0.58162 0.58630 0.59185 0.59433 0.59844 0.62552 0.63214 0.63505 0.64308 0.65667 0.65964 0.67787 0.68227 0.70056 0.71292 0.73525 0.75512 0.76022 0.77786 0.78886 0.79027 0.79594 0.80048 0.81217 0.81654 0.82734 0.83683 0.86296 0.86300 0.87818 0.90727 0.91852 0.92847 0.94186 0.96835 0.99382 1.00149 1.02317 1.02502 1.03541 1.05322 1.09324 1.09495 1.10557 1.17606 1.17765 1.23169 1.23445 1.32429 1.34944 1.41471 1.42515 1.45399 1.51195 1.55891 1.56070 1.70033 1.70230 5.05438 5.10017 5.16564 7.45407 22.20786 22.24627 22.43628 22.44879 22.52580 22.53463 22.53640 22.55174 22.60829 22.61949 22.68223 22.68802 22.73074 22.74904 41.42794 41.43583 41.43975 41.44035 41.52142 41.52176 191.71245 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 S O O 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 0.870367 -0.525595 -0.525598 -0.436263 -0.436262 -0.237454 -0.237453 -0.056236 -0.056228 -0.234345 -0.234345 -0.235217 -0.235229 -0.331925 -0.331926 -0.304988 -0.304986 0.263973 0.263974 0.126692 0.126691 0.286245 0.286243 0.286577 0.286580 0.284037 0.284036 0.287302 0.287302 0.392016 0.392016 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 S O O O O O O C C C C C C C C C C C C C C 0.870367 -0.525595 -0.525598 -0.044247 -0.044246 -0.237454 -0.237453 -0.056236 -0.056228 0.051899 0.051898 0.051359 0.051351 -0.047889 -0.047889 -0.017686 -0.017683 0.263973 0.263974 0.126692 0.126691 0.00000 2.32367062e-05 -1.86586629e+00 -5.11962687e-05 2.62982020e+02 -5.42532363e-05 1.51575759e+02 9.04715565e-01 -3.19186600e-03 1.87717147e+02 -8.4696 -6.7427 -4.6947 0.0012 0.0017 0.0021 16.9594 19.3392 29.1569 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 16.7693 19.3380 28.9667 69.7407 70.6275 73.7660 100.1484 106.8072 125.2493 196.5207 197.4804 202.6795 202.8915 240.5014 279.8697 293.9321 365.8785 375.7572 382.5893 406.7533 408.1999 434.2231 456.1100 486.9930 489.9335 505.0691 525.7931 599.8276 601.3636 611.2994 616.4263 617.2897 617.9479 684.3590 686.3002 744.6308 747.0965 757.3619 759.2041 792.4635 863.2568 868.3141 877.6861 884.0716 930.0953 991.2922 992.2787 992.5676 997.5083 1000.9423 1003.2555 1019.2843 1020.4315 1047.3477 1053.0973 1108.4155 1114.3901 1146.5069 1147.0277 1179.0513 1183.5892 1287.3433 1290.6666 1322.7372 1323.7550 1387.9238 1389.7844 1393.1265 1396.7783 1467.2349 1469.6813 1588.6363 1590.9723 1595.8220 1596.4200 1647.3775 1648.1329 3153.8627 3153.8853 3156.8601 3156.8812 3171.9683 3172.0328 3185.5616 3185.6735 3532.8967 3532.9524 5.0538 10.0010 6.1150 6.9995 6.4515 6.4067 10.5395 7.2766 8.6779 10.9385 11.0687 7.2531 9.8325 6.8785 7.0808 5.9916 9.8093 7.9876 9.3875 2.8401 2.8727 6.4528 4.1794 6.4583 5.9789 3.6779 6.3015 1.2797 1.2679 4.8473 7.0666 4.7851 7.0727 3.4527 3.5580 6.0856 4.9832 3.8780 4.1796 13.4018 1.2422 1.2484 1.6191 1.6221 16.5673 2.8172 1.8973 1.8198 2.7252 1.4349 1.3828 4.6519 4.4356 2.2354 2.3220 1.3290 1.3403 1.7627 1.7460 1.1853 1.1858 1.2795 1.2800 2.6157 2.6655 3.3053 3.4967 8.6193 7.5465 2.3760 2.3560 7.8576 7.0035 6.9930 6.2510 9.0088 9.0283 1.0888 1.0890 1.0900 1.0903 1.0970 1.0969 1.0958 1.0959 1.0643 1.0643 0.0008 0.0022 0.0030 0.0201 0.0190 0.0205 0.0623 0.0489 0.0802 0.2489 0.2543 0.1755 0.2385 0.2344 0.3268 0.3050 0.7737 0.6645 0.8096 0.2768 0.2820 0.7168 0.5123 0.9024 0.8456 0.5528 1.0264 0.2713 0.2701 1.0672 1.5821 1.0743 1.5912 0.9528 0.9874 1.9881 1.6387 1.3106 1.4194 4.9587 0.5454 0.5546 0.7349 0.7470 8.4442 1.6311 1.1007 1.0563 1.5977 0.8470 0.8200 2.8475 2.7213 1.4447 1.5172 0.9620 0.9807 1.3652 1.3535 0.9709 0.9787 1.2493 1.2563 2.6964 2.7520 3.7514 3.9793 9.8560 8.6746 3.0137 2.9982 11.6840 10.4445 10.4925 9.3862 14.4046 14.4491 6.3808 6.3823 6.3999 6.4021 6.5031 6.5029 6.5515 6.5525 7.8265 7.8269 0.9467 0.0001 0.7217 1.3049 0.9620 1.0324 4.7233 0.1049 0.3336 12.2002 0.6842 0.7417 0.1630 5.2170 6.5452 0.1384 14.9493 60.2045 15.3572 0.3847 0.2843 3.9684 8.2278 2.1336 15.6639 81.6035 119.9480 59.4239 93.5860 26.2827 0.2371 130.8706 4.2306 75.9978 110.6053 20.5766 1.6733 28.9213 4.9940 82.0334 0.1370 1.3728 24.0576 44.0718 78.3298 72.4761 56.8929 10.0247 10.1871 0.0030 0.4219 381.8221 74.6129 21.5198 5.2069 0.9139 7.3239 158.9235 36.9376 19.5318 0.2601 1.9192 6.6195 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