Gaussian 09 GINC-KIMIK2075 CBGUSER 000066102 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,7,9,8,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s15;s16;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26552.inp" -scrdir="/scratch/" chk=000066102.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066102 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 11 13 12 14 11 12 7 9 11 8 10 12 8 19 20 10 21 22 15 23 24 16 25 26 17 27 18 28 29 30 31 32 1.3683 1.4316 1.3683 1.4316 1.2384 1.2383 1.3949 1.3948 1.4539 1.3949 1.3948 1.4541 1.3948 1.0865 1.0864 1.3949 1.0869 1.0868 1.4926 1.0959 1.0962 1.4926 1.0959 1.0963 1.3377 1.0869 1.3375 1.0869 1.0845 1.0844 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 9 8 8 10 5 5 8 6 6 7 5 5 10 6 6 9 1 1 3 2 2 4 1 1 1 15 15 23 2 2 2 16 16 25 13 13 17 14 14 18 15 15 29 16 16 31 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 14 9 11 11 10 12 12 8 19 19 7 20 20 10 21 21 9 22 22 3 5 5 4 6 6 15 23 24 23 24 24 16 25 26 25 26 26 17 27 27 18 28 28 29 30 30 31 32 32 116.8832 116.8778 119.9899 120.0109 119.9993 119.9985 120.002 119.9994 120.0069 122.5242 117.4688 119.9981 122.5308 117.4711 120.0073 121.1759 118.8167 119.9993 121.1732 118.8275 123.9553 111.5929 124.4517 123.9615 111.5875 124.451 108.7507 109.2361 109.2509 109.131 111.4456 108.9974 108.7546 109.2389 109.2574 109.1284 111.4408 108.9919 123.9555 117.3794 118.6647 123.9651 117.3638 118.6706 120.4179 121.5754 118.0067 120.4167 121.5791 118.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 19 19 5 5 21 21 1 1 23 23 24 24 2 2 25 25 26 26 13 13 27 27 14 14 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 11 11 13 13 13 12 12 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 3 5 15 23 24 4 6 16 25 26 8 19 8 19 10 21 10 21 1 3 1 3 7 20 7 20 9 22 9 22 2 4 2 4 6 20 6 20 6 22 6 22 17 27 17 27 17 27 18 28 18 28 18 28 29 30 29 30 31 32 31 32 -0.0039 -179.9414 -179.9996 60.9867 -58.1607 0.0092 -179.9458 179.9981 60.9837 -58.1625 -0.0043 -179.9915 179.9944 0.0072 -0.0099 -179.9991 179.9913 0.0022 -0.059 -179.9962 179.9397 0.0026 -0.019 179.998 179.9994 0.0164 0.0047 -179.9893 179.9864 -0.0077 -0.0733 179.972 179.9451 -0.0097 0.0187 -179.9974 -179.9934 -0.0096 0.0097 -179.9961 179.9991 -0.0067 120.1366 -60.1021 -120.7839 58.9775 -0.3564 179.4049 120.1308 -60.0997 -120.7855 58.984 -0.3697 179.3998 179.8871 -0.1391 0.1286 -179.8977 179.8939 -0.1357 0.1272 -179.9024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7661 LenP2D= 24517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.26D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00417 0.00680 0.00863 0.01273 0.01374 0.01729 0.01833 0.01896 0.01937 0.02080 0.02111 0.02141 0.02154 0.02156 0.02157 0.02157 0.02157 0.02284 0.02914 0.02915 0.03022 0.03335 0.05429 0.05748 0.06032 0.06389 0.06439 0.07111 0.10308 0.11824 0.13752 0.14008 0.14317 0.15382 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16380 0.18322 0.21995 0.22000 0.22018 0.22165 0.22976 0.23250 0.24940 0.24972 0.24999 0.25001 0.25017 0.25135 0.26626 0.32049 0.32425 0.33163 0.34099 0.34140 0.34155 0.34195 0.35174 0.35175 0.35193 0.35227 0.35262 0.35388 0.35450 0.35474 0.35534 0.36422 0.37420 0.37728 0.40758 0.41113 0.42589 0.42789 0.46449 0.46488 0.46608 0.49689 0.51317 0.55225 0.57749 0.60946 0.84246 0.87695 RFO step: Lambda=-1.11292742D-07. 1 2 0.00137565 0.00000094 0.00000049 0.00000001 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 2.64105 2.84378 2.64109 2.84375 2.37499 2.37497 2.68222 2.68289 2.82385 2.68222 2.68290 2.82386 2.66044 2.06545 2.06544 2.65648 2.06835 2.06835 2.84725 2.08896 2.08048 2.84723 2.08896 2.08048 2.56219 2.07465 2.56219 2.07465 2.07014 2.07397 2.07014 2.07397 2.02295 2.02302 2.09449 2.13017 2.05853 2.09448 2.13012 2.05858 2.09399 2.08038 2.10881 2.09400 2.08038 2.10880 2.09470 2.07123 2.11725 2.09470 2.07124 2.11724 2.14861 1.95451 2.18005 2.14862 1.95449 2.18006 1.93755 1.87788 1.81230 1.93922 1.95667 1.93492 1.93736 1.87790 1.81247 1.93925 1.95663 1.93494 2.15607 2.02178 2.10509 2.15607 2.02177 2.10510 2.12135 2.12441 2.03741 2.12139 2.12435 2.03742 0.00541 3.14092 1.48744 -0.63790 -2.68994 0.00536 3.14075 1.48907 -0.63620 -2.68835 0.00038 -3.14066 3.13912 -0.00193 -0.00210 3.13983 -3.14095 0.00098 0.03867 -3.10914 -3.10573 0.02965 0.00039 -3.14068 3.13911 -0.00195 -0.00210 3.13981 -3.14094 0.00097 0.03867 -3.10926 -3.10573 0.02952 0.00046 3.14152 3.14150 -0.00063 0.00295 -3.13897 -3.13899 0.00227 2.01933 -1.14596 -2.17476 0.94314 0.00118 3.11907 2.01988 -1.14543 -2.17429 0.94359 0.00166 3.11953 3.11050 -0.02357 -0.00632 -3.14039 3.11046 -0.02353 -0.00633 -3.14032 0.00003 -0.00006 0.00003 -0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00005 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00011 -0.00012 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00009 -0.00002 -0.00003 -0.00004 0.00003 -0.00003 0.00010 -0.00003 -0.00003 -0.00003 0.00002 -0.00003 -0.00005 0.00000 0.00005 -0.00006 0.00000 0.00006 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00038 -0.00038 0.00045 0.00045 0.00052 -0.00039 -0.00037 0.00042 0.00041 0.00048 0.00003 0.00000 0.00005 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00048 -0.00048 -0.00046 -0.00046 0.00003 0.00000 0.00005 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00050 -0.00049 -0.00049 -0.00047 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00088 0.00091 0.00089 0.00092 0.00084 0.00087 0.00088 0.00091 0.00089 0.00092 0.00084 0.00087 0.00010 0.00013 0.00006 0.00010 0.00009 0.00014 0.00006 0.00011 0.00006 -0.00022 0.00006 -0.00022 0.00001 0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00018 -0.00005 -0.00003 0.00019 -0.00005 -0.00003 -0.00005 -0.00007 -0.00005 -0.00007 -0.00008 -0.00004 -0.00009 -0.00004 0.00012 0.00013 0.00004 -0.00004 0.00000 0.00005 -0.00003 -0.00002 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00011 0.00006 0.00005 -0.00009 0.00005 0.00004 -0.00012 0.00001 0.00005 0.00017 -0.00013 0.00001 -0.00008 0.00001 0.00001 0.00017 -0.00013 0.00001 -0.00004 -0.00014 0.00019 -0.00005 -0.00014 0.00020 0.00016 -0.00020 0.00005 0.00016 -0.00020 0.00005 -0.00051 -0.00038 0.00016 0.00002 -0.00003 -0.00042 -0.00019 -0.00014 -0.00031 -0.00033 -0.00006 0.00006 0.00005 0.00017 0.00000 0.00012 -0.00011 0.00001 -0.00070 -0.00056 -0.00059 -0.00046 -0.00008 0.00007 0.00001 0.00016 0.00002 0.00012 -0.00007 0.00004 -0.00080 -0.00057 -0.00072 -0.00049 0.00010 -0.00006 -0.00002 -0.00017 0.00002 -0.00009 -0.00010 -0.00021 -0.00041 -0.00017 -0.00037 -0.00012 -0.00032 -0.00007 -0.00050 -0.00023 -0.00042 -0.00015 -0.00038 -0.00011 0.00022 0.00016 -0.00004 -0.00010 0.00025 0.00012 -0.00002 -0.00015 0.00004 -0.00019 0.00004 -0.00018 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00000 -0.00001 -0.00007 -0.00007 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00017 -0.00004 -0.00006 0.00018 -0.00004 -0.00006 -0.00005 -0.00009 -0.00005 -0.00009 -0.00009 -0.00003 -0.00009 -0.00003 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00004 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00003 -0.00006 0.00008 -0.00003 -0.00006 0.00009 -0.00015 0.00010 0.00005 -0.00014 0.00009 0.00005 -0.00003 -0.00002 0.00002 0.00013 -0.00010 -0.00002 0.00002 -0.00001 -0.00002 0.00014 -0.00011 -0.00002 -0.00008 -0.00015 0.00023 -0.00011 -0.00014 0.00025 0.00017 -0.00022 0.00006 0.00017 -0.00023 0.00006 -0.00089 -0.00076 0.00061 0.00047 0.00049 -0.00080 -0.00056 0.00028 0.00010 0.00015 -0.00003 0.00006 0.00010 0.00019 -0.00001 0.00014 -0.00013 0.00001 -0.00118 -0.00104 -0.00106 -0.00092 -0.00004 0.00008 0.00006 0.00018 0.00001 0.00014 -0.00009 0.00004 -0.00131 -0.00106 -0.00121 -0.00096 0.00006 -0.00007 -0.00003 -0.00016 0.00002 -0.00011 -0.00013 -0.00026 0.00046 0.00074 0.00052 0.00080 0.00052 0.00080 0.00038 0.00068 0.00047 0.00077 0.00047 0.00076 0.00031 0.00029 0.00002 0.00000 0.00034 0.00026 0.00004 -0.00004 2.64109 2.84359 2.64113 2.84356 2.37498 2.37497 2.68222 2.68288 2.82379 2.68222 2.68289 2.82379 2.66037 2.06543 2.06543 2.65644 2.06834 2.06834 2.84741 2.08892 2.08042 2.84741 2.08892 2.08042 2.56214 2.07456 2.56214 2.07456 2.07006 2.07394 2.07005 2.07394 2.02297 2.02303 2.09454 2.13011 2.05853 2.09454 2.13007 2.05857 2.09397 2.08036 2.10886 2.09397 2.08036 2.10885 2.09468 2.07118 2.11733 2.09467 2.07118 2.11733 2.14846 1.95460 2.18011 2.14849 1.95458 2.18010 1.93753 1.87787 1.81231 1.93936 1.95657 1.93490 1.93738 1.87789 1.81245 1.93939 1.95652 1.93492 2.15599 2.02163 2.10533 2.15596 2.02163 2.10535 2.12152 2.12418 2.03747 2.12156 2.12412 2.03748 0.00452 3.14016 1.48805 -0.63743 -2.68945 0.00456 3.14019 1.48935 -0.63609 -2.68821 0.00035 -3.14060 3.13921 -0.00174 -0.00211 3.13997 -3.14108 0.00100 0.03749 -3.11018 -3.10679 0.02873 0.00034 -3.14060 3.13917 -0.00177 -0.00210 3.13995 -3.14104 0.00101 0.03736 -3.11032 -3.10694 0.02856 0.00052 3.14145 3.14146 -0.00079 0.00297 -3.13909 -3.13912 0.00201 2.01979 -1.14522 -2.17424 0.94394 0.00169 3.11987 2.02027 -1.14475 -2.17382 0.94435 0.00212 3.12029 3.11081 -0.02328 -0.00629 -3.14038 3.11080 -0.02328 -0.00629 -3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000019 0.004561 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.669866e-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 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 11 13 12 14 11 12 7 9 11 8 10 12 8 19 20 10 21 22 15 23 24 16 25 26 17 27 18 28 29 30 31 32 1.3976 1.5049 1.3976 1.5048 1.2568 1.2568 1.4194 1.4197 1.4943 1.4194 1.4197 1.4943 1.4078 1.093 1.093 1.4058 1.0945 1.0945 1.5067 1.1054 1.1009 1.5067 1.1054 1.1009 1.3559 1.0979 1.3559 1.0979 1.0955 1.0975 1.0955 1.0975 -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|-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 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 11 12 7 7 9 8 8 10 5 5 8 6 6 7 5 5 10 6 6 9 1 1 3 2 2 4 1 1 1 15 15 23 2 2 2 16 16 25 13 13 17 14 14 18 15 15 29 16 16 31 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 14 9 11 11 10 12 12 8 19 19 7 20 20 10 21 21 9 22 22 3 5 5 4 6 6 15 23 24 23 24 24 16 25 26 25 26 26 17 27 27 18 28 28 29 30 30 31 32 32 115.9067 115.9107 120.0052 122.0495 117.945 120.0051 122.0467 117.948 119.977 119.197 120.826 119.9773 119.1971 120.8256 120.0177 118.6729 121.3094 120.0174 118.6734 121.3092 123.1063 111.9849 124.9078 123.1071 111.9838 124.9081 111.0137 107.5948 103.8369 111.1094 112.1088 110.8626 111.0027 107.5958 103.847 111.1106 112.1066 110.8639 123.5337 115.8393 120.613 123.5337 115.8388 120.6135 121.5443 121.7195 116.7349 121.5466 121.7164 116.7357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 14 14 12 12 12 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 19 19 5 5 21 21 1 1 23 23 24 24 2 2 25 25 26 26 13 13 27 27 14 14 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 11 11 13 13 13 12 12 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 3 5 15 23 24 4 6 16 25 26 8 19 8 19 10 21 10 21 1 3 1 3 7 20 7 20 9 22 9 22 2 4 2 4 6 20 6 20 6 22 6 22 17 27 17 27 17 27 18 28 18 28 18 28 29 30 29 30 31 32 31 0.3101 179.9615 85.2242 -36.549 -154.1222 0.3072 179.9516 85.3175 -36.4513 -154.0312 0.022 -179.9466 179.8582 -0.1105 -0.1203 179.899 -179.9631 0.0563 2.2154 -178.1407 -177.9452 1.6987 0.0223 -179.9475 179.858 -0.1118 -0.1205 179.8981 -179.9629 0.0557 2.2157 -178.1475 -177.9454 1.6915 0.0265 179.9958 179.9946 -0.0361 0.1691 -179.85 -179.8507 0.1301 115.6989 -65.6587 -124.6043 54.0381 0.0674 178.7098 115.7308 -65.6282 -124.5776 54.0635 0.095 178.736 178.2183 -1.3506 -0.362 -179.9308 178.2164 -1.3484 -0.3624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,7,9,8,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s15;s16;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.704969 0.000000 2.301834 7.272893 0.000000 7.273001 2.301941 7.098776 0.000000 2.334562 4.914914 2.384215 5.048776 0.000000 4.914848 2.334696 5.048563 2.384374 2.789806 0.000000 2.655886 4.050367 3.619818 4.796364 1.394860 2.415924 0.000000 4.050463 2.655791 4.796330 3.619869 2.416039 1.394852 1.394843 0.000000 3.633106 4.748958 2.857967 4.251000 1.394808 2.415914 2.415800 2.789618 0.000000 4.748925 3.633247 4.250828 2.858147 2.416010 1.394810 2.789607 2.415900 1.394858 0.000000 1.368257 6.330500 1.238356 6.479291 1.453915 4.243720 2.467423 3.746432 2.467234 3.746314 0.000000 6.330618 1.368313 6.479278 1.238345 4.243915 1.454110 3.746468 2.467476 3.746438 2.467408 5.697830 0.000000 1.431641 8.131590 2.718779 8.673478 3.662852 6.330567 4.085371 5.479015 4.844891 6.066524 2.386043 7.755186 0.000000 8.131581 1.431631 8.673363 2.718828 6.330628 3.662969 5.478911 4.085266 6.066562 4.845021 7.755060 2.386013 9.556062 0.000000 2.377255 8.624677 4.185078 9.501942 4.698091 7.118364 4.724820 6.051679 6.010001 7.100683 3.652186 8.470476 1.492625 10.009424 0.000000 8.624770 2.377326 9.501914 4.185176 7.118498 4.698302 6.051679 4.724820 7.100786 6.010213 8.470437 3.652261 10.009527 1.492650 10.251256 0.000000 3.445169 9.497786 5.117511 10.446809 5.710805 8.075314 5.693986 6.979956 7.007466 8.087221 4.668616 9.400692 2.499543 10.857930 1.337665 11.025217 0.000000 9.497638 3.445149 10.446562 5.117571 8.075275 5.710921 6.979728 5.693779 8.087197 7.007592 9.400451 4.668642 10.857764 2.499546 11.024925 1.337515 11.839169 0.000000 2.334339 4.639118 3.965204 5.721916 2.180763 3.382788 1.086489 2.127000 3.416739 3.875334 2.727851 4.593503 3.660942 6.025691 3.986118 6.361060 4.910863 7.219580 0.000000 4.639187 2.334217 5.721812 3.965199 3.382802 2.180747 2.126950 1.086398 3.875253 3.416767 4.593400 2.727857 6.025777 3.660824 6.361066 3.986140 7.219873 4.910625 2.397160 0.000000 4.040043 5.718537 2.591553 4.904921 2.167155 3.392808 3.408631 3.876389 1.086937 2.142109 2.704529 4.608033 5.035151 6.978350 6.356131 8.089771 7.332931 9.072764 4.332161 4.962161 0.000000 5.718457 4.040095 4.904769 2.591672 3.392868 2.167056 3.876292 3.408601 2.142154 1.086850 4.607903 2.704569 6.978272 5.035215 8.089618 6.356251 9.072719 7.333021 4.962156 4.332060 2.442823 0.000000 2.069852 8.590206 2.706868 8.995143 4.006307 6.705921 4.584472 5.956175 5.054056 6.324790 2.673907 8.137163 1.095864 10.013341 2.121554 10.525161 3.198958 11.308543 4.268959 6.562963 5.109743 7.171577 0.000000 2.070320 8.594579 2.669482 8.988853 3.995382 6.701918 4.587137 5.959702 5.036017 6.311692 2.654142 8.134987 1.096238 10.018311 2.150854 10.535767 2.642096 11.471105 4.280785 6.572916 5.083262 7.154782 1.784595 0.000000 8.590362 2.069897 8.995210 2.706963 6.706113 4.006478 5.956238 4.584526 6.324943 5.054253 8.137190 2.673879 10.013530 1.095888 10.525250 2.121560 11.308898 3.198929 6.563079 4.269026 7.171749 5.109849 10.523726 10.372311 0.000000 8.594591 2.070416 8.988750 2.669533 6.702051 3.995593 5.959617 4.587060 6.311814 5.036230 8.134906 2.654206 10.018310 1.096270 10.535658 2.150839 11.471266 2.642138 6.572827 4.280648 7.154939 5.083441 10.372111 10.525157 1.784580 0.000000 2.735054 8.455452 4.714423 9.486638 4.903531 7.118885 4.728784 5.973054 6.248589 7.236169 4.041718 8.410222 2.213912 9.805012 1.086890 9.952903 2.089377 10.615934 3.889392 6.165432 6.695706 8.255500 2.550202 3.109623 10.417180 10.285816 0.000000 8.455485 2.734898 9.486514 4.714329 7.118863 4.903526 5.972978 4.728685 7.236076 6.248585 8.410072 4.041570 9.805086 2.213746 9.952911 1.086876 10.616238 2.089295 6.165403 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7.116791 9.690680 4.801107 11.243910 2.757242 11.486608 2.117477 12.385290 1.084333 7.669071 5.385446 9.178859 7.339773 11.604330 11.889969 3.509334 2.441614 11.047811 3.068216 12.678192 12.952383 1.859174 0.000000 0.8132030 0.1498772 0.1282981 -10.03107 -9.96103 -9.96103 -9.93236 -9.93233 -9.92061 -9.92025 -9.91841 -9.91805 -9.91686 -9.91684 -9.90631 -9.90630 -1.03433 -1.03432 -0.94968 -0.94953 -0.81313 -0.75253 -0.74072 -0.72298 -0.69981 -0.66931 -0.65029 -0.60492 -0.56816 -0.54201 -0.52901 -0.51783 -0.51724 -0.50164 -0.47313 -0.45646 -0.45627 -0.43805 -0.42969 -0.42137 -0.40961 -0.39948 -0.39920 -0.39409 -0.39064 -0.38728 -0.36522 -0.35950 -0.34860 -0.33743 -0.33022 -0.32998 -0.32331 -0.30734 -0.30106 -0.26916 -0.26814 -0.25332 -0.25278 -0.24787 -0.24559 -0.23356 -0.23163 -0.10880 -0.05090 -0.04259 -0.04230 -0.04214 0.03264 0.07986 0.08454 0.09420 0.09666 0.10061 0.11434 0.11833 0.11904 0.12067 0.12413 0.14685 0.15128 0.15496 0.16032 0.17643 0.17797 0.18180 0.18410 0.19165 0.20527 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2.481927 9.508921 3.308033 7.174037 4.499183 6.374095 5.007596 6.829554 5.577385 8.634746 3.212820 10.585855 1.506691 11.376887 0.000000 3.527268 9.927966 4.658583 10.546618 5.640520 8.183291 5.928073 7.256085 6.793941 7.977993 4.463947 9.604459 2.523004 11.396715 1.355853 12.235204 0.000000 9.928176 3.527314 10.547457 4.660219 8.183891 5.641321 7.256187 5.928165 7.979107 6.795225 9.605020 4.464907 11.396993 2.522994 12.235570 1.355851 13.019966 0.000000 2.406768 4.833992 4.018007 5.855301 2.173195 3.444926 1.092987 2.180290 3.443399 3.925654 2.763231 4.725489 3.823654 6.308651 4.570147 6.986328 5.316415 7.726686 0.000000 4.834084 2.406650 5.855309 4.017945 3.444918 2.173191 2.180282 1.092982 3.925646 3.443398 4.725510 2.763174 6.308788 3.823486 6.986903 4.569383 7.726972 5.315929 2.527999 0.000000 4.040437 5.831568 2.545358 4.972952 2.169046 3.448587 3.441079 3.927033 1.094521 2.184773 2.669514 4.680894 5.054682 7.133262 5.602763 7.714878 6.896383 8.901510 4.332507 5.019965 0.000000 5.831548 4.040526 4.972859 2.545476 3.448586 2.169058 3.927040 3.441086 2.184773 1.094524 4.680848 2.669596 7.133181 5.054857 7.713952 5.604146 8.900155 6.898092 5.019977 4.332514 2.543305 0.000000 2.119504 8.881466 2.418739 9.078346 4.001859 6.797628 4.752827 6.134316 4.962228 6.295961 2.561850 8.285867 1.105430 10.380339 2.166058 10.919357 3.272216 11.774329 4.486066 6.865235 4.859632 7.125966 0.000000 2.066194 8.766142 3.751977 9.423594 4.435222 7.009598 4.648899 6.024056 5.704923 6.870154 3.286332 8.449417 1.100945 10.254337 2.175052 10.812819 2.672342 11.513705 3.986841 6.499922 5.921978 7.847144 1.816834 0.000000 8.881469 2.119503 9.078100 2.417883 6.797462 4.001593 6.134252 4.752750 6.295673 4.961870 8.285720 2.561414 10.380343 1.105431 10.919483 2.166069 11.774071 3.272086 6.865261 4.486111 7.125639 4.859170 10.759961 10.774134 0.000000 8.766203 2.066314 9.423423 3.751665 7.009504 4.435134 6.024047 4.648916 6.869993 5.704756 8.449333 3.286192 10.254418 1.100942 10.813024 2.175015 11.513490 2.672291 6.499972 3.986978 7.846947 5.921770 10.774207 10.482722 1.816846 0.000000 2.860117 9.065114 2.924700 9.249869 4.381305 7.029608 5.106598 6.413241 5.244732 6.522661 3.114842 8.478132 2.217507 10.538613 1.097857 11.388735 2.135336 12.339104 4.882133 7.132052 5.124177 7.312459 2.554061 3.128862 10.763288 10.819296 0.000000 9.064520 2.859656 9.250129 2.927002 7.029581 4.381652 6.412586 5.105942 6.523381 5.245790 8.478022 3.115663 10.538056 2.217496 11.388319 1.097859 12.338353 2.135341 7.130952 4.880831 7.313517 5.125990 10.762719 10.818629 2.554212 3.128834 11.353308 0.000000 4.438737 10.549124 5.322844 11.127961 6.361034 8.826470 6.675530 7.950666 7.428438 8.591660 5.229536 10.217371 3.523872 11.992848 2.143009 12.920015 1.095473 13.734038 6.114002 8.418676 7.481224 9.470786 4.187771 3.765323 12.309381 12.075703 2.488059 13.049447 0.000000 3.806563 10.165725 5.308085 10.970161 6.081805 8.556266 6.186497 7.504336 7.342398 8.481280 4.963733 9.957565 2.784062 11.625109 2.146523 12.399497 1.097500 13.088652 5.423937 7.862470 7.540370 9.458725 3.596089 2.472503 12.094363 11.690080 3.120613 12.544928 1.867161 0.000000 10.549259 4.438720 11.129049 5.324967 8.827191 6.361999 7.950691 6.675543 8.593105 7.430097 10.218040 5.230697 11.993061 3.523875 12.920315 2.143030 13.733989 1.095471 8.418163 6.113260 9.472590 7.483490 12.309575 12.075846 4.187686 3.765276 13.050117 2.488104 14.494880 13.770727 0.000000 10.166317 3.806793 10.971083 5.309198 8.557026 6.082622 7.504781 6.186914 8.482330 7.343511 9.958328 4.964541 11.625782 2.783998 12.400233 2.146487 13.089012 1.097497 7.862671 5.423974 9.459921 7.541702 12.095008 11.690728 3.595796 2.472385 12.546029 3.120593 13.771118 13.114744 1.867165 0.000000 1.1783804 0.1316217 0.1233876 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7546 LenP2D= 24145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.15D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.323736776415 -841.231405518357 0.092331258058 -841.527361914679 -0.295956396322 -841.537716558242 -0.010354643563 -841.657983566809 -0.120267008567 -841.668038011952 -0.010054445143 -841.668686928329 -0.000648916376 -841.668832515664 -0.000145587336 -841.668841873560 -0.000009357896 -841.668868657386 -0.000026783827 -841.668868508675 0.000000148712 -841.668868940616 -0.000000431941 -841.668869013130 -0.000000072514 -841.668869065074 -0.000000051944 -841.668869066131 -0.000000001057 -841.668869066170 -0.000000000040 -841.668869066206 -0.000000000036 -841.668869066 17 8.388402866246e+02 -4.328574830474e+03 1.466763503371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50364783e-04 1.55296459e+00 8.78335103e-05 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 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 1 1 1 1 -0.017780033 0.015608883 -0.000307511 0.017770888 0.015559788 0.000321374 0.020149449 -0.020868483 -0.000861081 -0.020148756 -0.020851021 0.000868741 -0.000219804 0.005776985 0.000207707 0.000052193 0.005784084 -0.000215400 -0.010254150 0.015724767 0.000426255 0.010316068 0.015639641 -0.000417875 -0.004492285 -0.015060708 0.000251915 0.004516121 -0.014954836 -0.000240049 -0.003577512 -0.002714326 -0.000605051 0.003706563 -0.002695197 0.000573125 0.025673888 0.004584067 -0.001515314 -0.025728334 0.004579096 0.001496332 -0.007983387 -0.001594347 -0.004586172 0.008113942 -0.001691527 0.004720491 0.006571193 0.005708177 0.006808851 -0.006669805 0.005857456 -0.006905812 0.007376704 0.000123096 -0.000217248 -0.007406071 0.000172426 0.000218249 0.006480816 -0.001953398 -0.000308430 -0.006496213 -0.002010934 0.000307598 0.002610960 -0.007767488 -0.005153274 0.004492682 -0.003523466 0.003068969 -0.002600421 -0.007759530 0.005142369 -0.004470125 -0.003520146 -0.003060449 -0.004802949 0.001774459 -0.007076739 0.004797632 0.001792660 0.007083123 0.003786661 0.006900212 0.001116166 0.003410671 -0.002723672 0.007301900 -0.003776102 0.006838433 -0.001119866 -0.003420484 -0.002735151 -0.007322895 0.025728334 0.008413652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.686258782276 -841.686467771642 -0.000208989366 -841.686467408162 0.000000363480 -841.686425566059 0.000041842103 -841.686422245513 0.000003320546 -841.686426237179 -0.000003991665 -841.686426179575 0.000000057604 -841.686426296839 -0.000000117264 -841.686426297576 -0.000000000737 -841.686426297687 -0.000000000112 -841.686426297690 -0.000000000002 -841.686426298 11 8.376252136251e+02 -4.296740928606e+03 1.451732420930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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57.395235 57.399275 57.381547 105.848780 105.847904 105.840528 105.839768 8.376252136251D+02 PT7676.200S 2017-05-31T01:55:18.000+02:00 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 32 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 H H H H -0.256670 -0.256679 -0.240970 -0.240922 0.231733 0.231708 -0.330930 -0.330948 -0.357109 -0.357164 0.190668 0.190642 -0.328346 -0.328363 -0.067038 -0.067006 -0.556879 -0.556883 0.279531 0.279591 0.277654 0.277700 0.232327 0.232659 0.232313 0.232644 0.236385 0.236388 0.227154 0.229833 0.227118 0.229860 0.00000 -10.03622 -9.96487 -9.96486 -9.94135 -9.94133 -9.92675 -9.92643 -9.92589 -9.92557 -9.91982 -9.91981 -9.91110 -9.91110 -1.01208 -1.01206 -0.93479 -0.93465 -0.80288 -0.73952 -0.73049 -0.71507 -0.69594 -0.65748 -0.64137 -0.59932 -0.56700 -0.54392 -0.53212 -0.50829 -0.50713 -0.48480 -0.46529 -0.44360 -0.43803 -0.43031 -0.42277 -0.41774 -0.40734 -0.39980 -0.39745 -0.39212 -0.38667 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85924 0.95131 0.90866 1.03501 1.12569 1.24626 0.25409 0.29608 0.46788 1.13242 0.85924 0.95130 0.90868 1.03495 1.12608 1.24594 0.25400 0.29650 0.46756 1.13253 0.85915 0.97470 0.86019 1.22982 1.11855 1.02700 0.37294 0.29355 0.38437 1.13253 0.85915 0.97470 0.86018 1.22994 1.11813 1.02730 0.37305 0.29322 0.38458 1.17437 0.81389 0.75689 0.46671 0.88186 0.93520 0.78562 -0.06116 -0.21819 0.22341 1.17437 0.81389 0.75689 0.46670 0.88185 0.93519 0.78563 -0.06113 -0.21827 0.22348 1.17439 0.81398 0.75321 0.57129 0.92466 0.94288 0.74015 0.04595 0.14250 0.21874 1.17439 0.81398 0.75321 0.57128 0.92469 0.94280 0.74020 0.04603 0.14222 0.21893 1.17440 0.81399 0.75403 0.56959 0.92580 0.94296 0.73869 0.06945 0.13886 0.21698 1.17440 0.81399 0.75403 0.56959 0.92577 0.94305 0.73863 0.06938 0.13912 0.21680 1.17461 0.81383 0.80427 0.24284 0.91248 0.80188 0.73643 0.07227 0.08244 0.16597 1.17461 0.81383 0.80428 0.24282 0.91244 0.80193 0.73641 0.07231 0.08252 0.16591 1.17443 0.81412 0.75097 0.65859 0.66857 0.99289 0.92645 0.05005 0.20454 0.12487 1.17443 0.81412 0.75097 0.65860 0.66856 0.99319 0.92620 0.05001 0.20459 0.12477 1.17448 0.81421 0.76620 0.42634 0.80802 0.91884 0.85169 0.13778 0.08388 0.04928 1.17448 0.81421 0.76621 0.42630 0.80810 0.91809 0.85235 0.13770 0.08378 0.04947 1.17448 0.81429 0.75965 0.57918 0.81714 0.89858 0.88340 0.22044 0.15543 0.24495 1.17448 0.81429 0.75965 0.57917 0.81722 0.89776 0.88416 0.22035 0.15514 0.24534 0.51108 0.21394 0.51108 0.21392 0.50957 0.21512 0.50957 0.21512 0.50673 0.25099 0.51388 0.26323 0.50672 0.25097 0.51388 0.26323 0.51253 0.23379 0.51254 0.23386 0.51206 0.26409 0.51233 0.26934 0.51206 0.26408 0.51233 0.26934 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 32 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 H H H H -0.276638 -0.276669 -0.252810 -0.252783 0.241401 0.241400 -0.327741 -0.327734 -0.344742 -0.344748 0.192983 0.192937 -0.365489 -0.365438 -0.030720 -0.030682 -0.547545 -0.547564 0.274976 0.274990 0.275309 0.275307 0.242275 0.222885 0.242306 0.222895 0.253672 0.253597 0.223855 0.218331 0.223858 0.218324 0.00000 -2.41989842e-04 1.35437238e+00 -4.67993831e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 3.4425 -0.0119 3.4425 -88.1521 -103.4319 -103.0316 -0.0038 -1.1732 0.0046 10.0531 -5.2267 -4.8264 -0.0038 -1.1732 0.0046 -0.0912 -36.4004 -0.2886 0.1545 95.9510 -0.4902 -0.1244 -15.0379 -0.1292 15.5158 -9190.1882 -953.1865 -338.3336 -1.6893 -285.1257 -0.7207 0.7457 -80.9872 1.1251 -1735.1466 -1543.9630 -233.2341 0.7159 -21.5057 -0.2735 0 -841.6864263 7.101E-9 3.253E-5 7.4742405,-3.885903,-3.5883375,-0.0028287,-0.8722254,0.0033948 C01 [X(C14H14O4)] -0.000242 1.3543724 -0.0046799 @ 0.000096889 0.000017323 -0.000018427 -0.000092421 0.000020444 0.000010469 0.000010067 0.000025998 -0.000007573 -0.000013021 0.000019728 0.000011395 0.000009406 -0.000011915 -0.000003131 -0.000010563 -0.000010700 0.000008615 -0.000039156 0.000015678 0.000007837 0.000041208 0.000014490 -0.000008970 -0.000026243 -0.000010735 -0.000021297 0.000023257 -0.000010744 0.000021397 -0.000075121 -0.000038636 0.000015714 0.000079245 -0.000034618 -0.000026723 -0.000071452 -0.000009030 0.000046461 0.000070318 -0.000013567 -0.000038700 0.000082543 0.000018373 -0.000089916 -0.000086448 0.000013728 0.000093043 0.000000777 -0.000019371 -0.000022873 -0.000002830 -0.000019760 0.000022298 0.000007260 -0.000010968 -0.000001999 -0.000008199 -0.000009882 0.000002972 0.000009446 0.000010086 0.000004938 -0.000009022 0.000010953 -0.000006246 -0.000020148 0.000018448 0.000007978 0.000000941 -0.000016669 -0.000012297 0.000020691 0.000020744 -0.000009977 0.000000943 -0.000014801 0.000014356 -0.000021470 0.000019753 0.000035958 0.000021522 0.000019100 -0.000036616 -0.000021420 0.000015235 0.000021085 -0.000009313 -0.000021871 0.000009757 0.000022023 0.000014499 -0.000020890 0.000010291 -0.000021315 -0.000008637 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,7,9,8,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s15;s16;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000066102 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,7,9,8,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s15;s16;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28050.inp" -scrdir="/scratch/" chk=000066102-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 000066102 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000099 0.000032 0.007323 0.002304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.166203e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.6968699215 208 488 208 65 65 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 32 32 32 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,7,9,8,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s15;s16;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.952989 0.000000 2.334847 7.438672 0.000000 7.438723 2.334867 7.176187 0.000000 2.397894 5.039728 2.441713 5.122761 0.000000 5.039767 2.397900 5.122726 2.441713 2.826235 0.000000 2.772692 4.180341 3.713428 4.887930 1.419371 2.448166 0.000000 4.180415 2.772618 4.887931 3.713400 2.448164 1.419369 1.407845 0.000000 3.701181 4.844801 2.887706 4.292653 1.419725 2.447162 2.458793 2.832796 0.000000 4.844795 3.701220 4.292585 2.887775 2.447161 1.419729 2.832800 2.458794 1.405750 0.000000 1.397585 6.508941 1.256790 6.579705 1.494319 4.319912 2.549239 3.831748 2.497399 3.795855 0.000000 6.508980 1.397605 6.579683 1.256781 4.319920 1.494324 3.831731 2.549207 3.795888 2.497447 5.812923 0.000000 1.504863 8.457126 2.757989 8.892431 3.786721 6.518465 4.276844 5.684582 4.954166 6.208524 2.460821 7.997212 0.000000 8.457106 1.504845 8.892397 2.758101 6.518435 3.786744 5.684487 4.276751 6.208573 4.954258 7.997176 2.460876 9.960989 0.000000 2.482112 9.095594 3.306454 9.508524 4.498712 7.173828 5.007840 6.374335 5.576459 6.828844 3.212056 8.634590 1.506699 10.585970 0.000000 9.095436 2.481928 9.508920 3.308032 7.174038 4.499182 6.374095 5.007596 6.829554 5.577386 8.634746 3.212820 10.585855 1.506691 11.376887 0.000000 3.527268 9.927966 4.658584 10.546618 5.640520 8.183291 5.928072 7.256085 6.793942 7.977993 4.463947 9.604459 2.523004 11.396715 1.355854 12.235204 0.000000 9.928176 3.527313 10.547456 4.660219 8.183891 5.641321 7.256187 5.928164 7.979107 6.795224 9.605020 4.464906 11.396992 2.522994 12.235570 1.355851 13.019965 0.000000 2.406768 4.833992 4.018007 5.855301 2.173196 3.444926 1.092987 2.180291 3.443400 3.925654 2.763231 4.725489 3.823654 6.308650 4.570146 6.986329 5.316414 7.726685 0.000000 4.834084 2.406650 5.855308 4.017945 3.444918 2.173191 2.180281 1.092982 3.925645 3.443397 4.725510 2.763174 6.308788 3.823486 6.986902 4.569384 7.726972 5.315928 2.527999 0.000000 4.040437 5.831568 2.545358 4.972952 2.169046 3.448587 3.441079 3.927034 1.094521 2.184773 2.669515 4.680894 5.054682 7.133262 5.602763 7.714878 6.896384 8.901510 4.332508 5.019965 0.000000 5.831548 4.040527 4.972859 2.545477 3.448586 2.169058 3.927041 3.441086 2.184772 1.094525 4.680848 2.669596 7.133180 5.054858 7.713951 5.604147 8.900155 6.898092 5.019977 4.332514 2.543305 0.000000 2.119504 8.881466 2.418739 9.078346 4.001858 6.797628 4.752826 6.134316 4.962228 6.295960 2.561849 8.285867 1.105430 10.380338 2.166059 10.919357 3.272217 11.774328 4.486066 6.865235 4.859632 7.125965 0.000000 2.066194 8.766143 3.751977 9.423594 4.435222 7.009598 4.648899 6.024057 5.704924 6.870154 3.286332 8.449417 1.100945 10.254337 2.175051 10.812819 2.672342 11.513705 3.986841 6.499922 5.921979 7.847144 1.816833 0.000000 8.881470 2.119503 9.078100 2.417883 6.797463 4.001593 6.134253 4.752750 6.295673 4.961871 8.285720 2.561414 10.380343 1.105432 10.919483 2.166069 11.774071 3.272086 6.865262 4.486112 7.125639 4.859170 10.759961 10.774135 0.000000 8.766203 2.066314 9.423423 3.751665 7.009505 4.435134 6.024047 4.648916 6.869993 5.704756 8.449333 3.286192 10.254418 1.100942 10.813024 2.175015 11.513490 2.672290 6.499972 3.986979 7.846947 5.921771 10.774207 10.482722 1.816846 0.000000 2.860117 9.065114 2.924700 9.249869 4.381304 7.029608 5.106598 6.413241 5.244732 6.522661 3.114842 8.478132 2.217507 10.538612 1.097857 11.388735 2.135336 12.339104 4.882132 7.132052 5.124177 7.312458 2.554062 3.128861 10.763288 10.819296 0.000000 9.064520 2.859656 9.250128 2.927001 7.029582 4.381652 6.412587 5.105941 6.523381 5.245790 8.478022 3.115663 10.538055 2.217496 11.388319 1.097859 12.338353 2.135342 7.130952 4.880831 7.313516 5.125990 10.762719 10.818629 2.554212 3.128835 11.353308 0.000000 4.438737 10.549125 5.322844 11.127962 6.361034 8.826470 6.675530 7.950667 7.428438 8.591660 5.229535 10.217371 3.523872 11.992848 2.143009 12.920015 1.095472 13.734038 6.114002 8.418675 7.481224 9.470786 4.187771 3.765322 12.309382 12.075703 2.488059 13.049447 0.000000 3.806563 10.165725 5.308085 10.970161 6.081804 8.556266 6.186497 7.504336 7.342398 8.481279 4.963733 9.957565 2.784062 11.625108 2.146523 12.399497 1.097500 13.088652 5.423936 7.862470 7.540370 9.458725 3.596089 2.472502 12.094363 11.690080 3.120613 12.544927 1.867161 0.000000 10.549259 4.438721 11.129048 5.324967 8.827192 6.361999 7.950692 6.675543 8.593105 7.430097 10.218040 5.230697 11.993061 3.523876 12.920316 2.143030 13.733989 1.095472 8.418163 6.113261 9.472590 7.483491 12.309575 12.075847 4.187687 3.765276 13.050117 2.488105 14.494880 13.770727 0.000000 10.166317 3.806793 10.971083 5.309198 8.557026 6.082622 7.504781 6.186914 8.482330 7.343512 9.958328 4.964541 11.625782 2.783998 12.400233 2.146487 13.089012 1.097497 7.862671 5.423975 9.459922 7.541703 12.095008 11.690729 3.595796 2.472385 12.546029 3.120594 13.771119 13.114744 1.867165 0.000000 C14H14O4 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,7,9,8,10,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s15;s16;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1783804 0.1316217 0.1233876 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= 9316 NPrTT= 48006 LenC2= 7546 LenP2D= 24145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.15D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.351575249310 -841.198301750219 0.153273499091 -841.521873125810 -0.323571375591 -841.552096558443 -0.030223432633 -841.676313317503 -0.124216759060 -841.685659352228 -0.009346034724 -841.686264963040 -0.000605610812 -841.686394777868 -0.000129814828 -841.686410951730 -0.000016173862 -841.686425866246 -0.000014914517 -841.686425630522 0.000000235724 -841.686426165752 -0.000000535230 -841.686426244098 -0.000000078346 -841.686426309680 -0.000000065583 -841.686426312002 -0.000000002321 -841.686426312081 -0.000000000080 -841.686426312104 -0.000000000023 -841.686426312104 0.000000000000 -841.686426312 18 8.376251936730e+02 -4.296740870710e+03 1.451732380804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811936. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 4.84D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.81D+02 2.54D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 9.17D-01 1.24D-01. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 6.50D-04 2.87D-03. 66 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 7.86D-08 3.18D-05. 11 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 9.04D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.20D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.760 0.015 165.807 4.869 -0.010 96.705 403.987 0.035 375.599 -1.167 -0.034 150.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1580.600S 2017-05-31T02:02:06.000+02:00 -18.81267 -18.81267 -18.76619 -18.76618 -10.03624 -10.03622 -9.96487 -9.96487 -9.94135 -9.94133 -9.92676 -9.92644 -9.92590 -9.92557 -9.91981 -9.91980 -9.91110 -9.91110 -1.01208 -1.01206 -0.93480 -0.93465 -0.80288 -0.73952 -0.73049 -0.71507 -0.69594 -0.65748 -0.64137 -0.59932 -0.56700 -0.54392 -0.53212 -0.50829 -0.50714 -0.48480 -0.46529 -0.44360 -0.43803 -0.43031 -0.42277 -0.41774 -0.40734 -0.39980 -0.39745 -0.39212 -0.38667 -0.38368 -0.36446 -0.35674 -0.34037 -0.33785 -0.33185 -0.32597 -0.32340 -0.31581 -0.30740 -0.26579 -0.26491 -0.24832 -0.24775 -0.24551 -0.24459 -0.23644 -0.23537 -0.11243 -0.05489 -0.05154 -0.04904 -0.04697 0.02124 0.05635 0.05949 0.09416 0.09836 0.10176 0.10568 0.11053 0.11147 0.11665 0.11705 0.13849 0.13974 0.14934 0.15253 0.16070 0.16406 0.16679 0.17668 0.18221 0.19063 0.19752 0.20524 0.21353 0.21643 0.23873 0.24436 0.25237 0.25286 0.25618 0.26255 0.26500 0.27243 0.28870 0.29197 0.29624 0.29734 0.31256 0.31362 0.31750 0.32634 0.32812 0.33234 0.33554 0.34053 0.35130 0.35610 0.36724 0.37346 0.37415 0.38023 0.38867 0.39297 0.39736 0.40487 0.40493 0.41957 0.43054 0.44117 0.44378 0.47696 0.48382 0.48746 0.49455 0.50775 0.52350 0.52908 0.54314 0.55104 0.56103 0.57083 0.61187 0.61765 0.62369 0.65706 0.67038 0.69272 0.69718 0.71594 0.73308 0.75456 0.76037 0.78194 0.81297 0.81483 0.84328 0.85455 0.86626 0.86711 0.89681 0.91584 0.92734 0.93587 0.93619 0.94245 0.98996 0.99638 1.02395 1.04206 1.06305 1.06611 1.08067 1.08234 1.12882 1.13075 1.15786 1.16114 1.21069 1.22169 1.23804 1.26123 1.28226 1.32445 1.32967 1.37153 1.46777 1.68206 1.68939 1.74930 1.76496 22.24817 22.36659 22.36695 22.45097 22.51511 22.54905 22.54948 22.56115 22.62507 22.65199 22.67222 22.67258 22.72351 22.76764 41.51089 41.51459 41.54698 41.55288 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 32 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 H H H H -0.276640 -0.276668 -0.252809 -0.252780 0.241388 0.241389 -0.327750 -0.327748 -0.344734 -0.344732 0.192988 0.192937 -0.365512 -0.365474 -0.030683 -0.030636 -0.547567 -0.547588 0.274987 0.275001 0.275309 0.275305 0.242280 0.222890 0.242315 0.222901 0.253668 0.253591 0.223855 0.218334 0.223858 0.218327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.276640 -0.276668 -0.252809 -0.252780 0.241388 0.241389 -0.052763 -0.052748 -0.069425 -0.069427 0.192988 0.192937 0.099658 0.099742 0.222985 0.222955 -0.105378 -0.105403 0.00000 -7.08691828e-05 -1.35434704e+00 2.08116871e-04 2.69759750e+02 1.53809682e-02 1.65807273e+02 4.86930401e+00 -1.00028670e-02 9.67052562e+01 -5.1866 -0.0008 -0.0005 0.0006 6.1425 13.6002 24.5143 32.4463 41.0580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5098 32.4277 41.0503 42.0289 62.2751 71.9686 86.5527 91.5873 116.3742 123.4929 180.1130 209.4037 255.8676 280.6152 282.1156 338.0604 355.5289 383.3457 391.6397 407.8055 467.1598 473.9496 485.6490 510.2233 628.1622 640.9062 663.6800 664.4722 694.9380 698.5088 747.8125 776.6618 781.8998 873.6440 877.2155 878.7757 891.3351 930.5796 930.8091 962.5344 962.5528 968.9624 969.1642 1004.0116 1007.6428 1012.6818 1016.7154 1017.8384 1049.7357 1060.2114 1115.6172 1158.3630 1158.5420 1183.0933 1233.4802 1251.3329 1252.1978 1253.6699 1286.2651 1286.6946 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