Gaussian 09 GINC-KIMIK2107 CBGUSER 000134685 EM64L-G09RevD.01 12-Jul-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 216.1033999999999 0 1 AuxInfo=1/0/N:11,12,7,8,15,16,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30OOO1O1O1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s9;s10;s3s9;s4s10;s5s13;s6s14;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30171.inp" -scrdir="/scratch/" chk=000134685.chk nprocshared=8 mem=21GB #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 000134685 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 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 7 9 8 10 13 14 15 16 8 17 18 19 20 11 13 21 12 14 22 23 24 25 26 27 28 15 16 29 30 1.4222 1.4187 1.4224 1.4207 1.2222 1.2221 1.2185 1.2184 1.5166 1.0962 1.093 1.0961 1.093 1.5184 1.5128 1.0961 1.5183 1.5128 1.0961 1.0944 1.0951 1.0961 1.0945 1.0952 1.0959 1.5029 1.503 1.1009 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 1 1 1 8 8 17 2 2 2 7 7 19 1 1 1 11 11 13 2 2 2 12 12 14 9 9 9 23 23 24 10 10 10 26 26 27 3 3 9 4 4 10 5 5 13 6 6 14 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 8 17 18 17 18 18 7 19 20 19 20 20 11 13 21 13 21 21 12 14 22 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 15 15 10 16 16 13 29 29 14 30 30 111.6374 111.4939 109.0411 109.6988 112.1504 109.5136 107.5869 108.8014 109.0478 109.7027 112.1615 109.5005 107.5715 108.8073 108.2469 108.6043 108.7573 111.3578 109.8247 109.9861 108.2491 108.611 108.7195 111.3517 109.8384 110.006 111.2921 110.6088 110.953 108.8523 108.0825 106.9067 111.3014 110.6093 110.9515 108.8423 108.0846 106.9058 125.4249 117.9209 116.6089 125.4253 117.9195 116.6098 119.8639 124.5139 115.6213 119.8621 124.5167 115.6204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 10 10 10 8 8 8 1 1 1 17 17 17 18 18 18 1 1 1 13 13 13 21 21 21 1 1 11 11 21 21 2 2 2 14 14 14 22 22 22 2 2 12 12 22 22 3 3 9 9 4 4 10 10 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 7 7 7 9 9 9 8 8 8 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 8 17 18 11 13 21 7 19 20 12 14 22 2 19 20 2 19 20 2 19 20 23 24 25 23 24 25 23 24 25 3 15 3 15 3 15 26 27 28 26 27 28 26 27 28 4 16 4 16 4 16 5 29 5 29 6 30 6 30 179.9986 -60.0743 60.9463 178.9608 -60.0018 59.68 -179.9996 -60.0821 60.956 178.9635 -60.0012 59.6865 -60.8753 179.0825 60.9907 179.0834 59.0411 -59.0506 60.9827 -59.0596 -177.1513 -179.8585 -58.7226 59.7473 60.8261 -178.0381 -59.5682 -61.2532 59.8826 178.3525 -29.5592 147.9322 89.5433 -92.9654 -148.4709 29.0205 -179.8396 -58.7098 59.7583 60.839 -178.0312 -59.5631 -61.2708 59.859 178.3271 -29.5572 147.9276 89.5486 -92.9666 -148.4386 29.0461 -0.004 -179.6892 -177.6905 2.6242 -0.005 -179.6863 -177.6856 2.6331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6782 LenP2D= 22159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.84D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00270 0.00455 0.00523 0.00617 0.00727 0.00788 0.01054 0.01396 0.01481 0.01646 0.02762 0.02897 0.05191 0.05434 0.05488 0.05503 0.05547 0.05600 0.05623 0.05792 0.05945 0.05956 0.05998 0.06016 0.06071 0.06711 0.07696 0.07789 0.11071 0.11136 0.13617 0.13905 0.14577 0.15940 0.16000 0.16000 0.16014 0.16021 0.16050 0.16187 0.17191 0.17530 0.19756 0.20591 0.21485 0.22015 0.22059 0.22209 0.23899 0.24991 0.25014 0.25063 0.25881 0.28721 0.29534 0.30534 0.30578 0.31145 0.31337 0.32068 0.32956 0.33555 0.33594 0.33913 0.34104 0.34111 0.34122 0.34135 0.34193 0.34227 0.34281 0.34304 0.34476 0.34540 0.34690 0.39788 0.42187 0.42666 0.45401 0.91935 0.94452 0.95488 0.96090 RFO step: Lambda=-2.22482213D-08. 1 2 0.00103386 0.00000050 0.00000039 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.78740 2.73982 2.78742 2.73984 2.36825 2.36825 2.35949 2.35949 2.87437 2.10477 2.08948 2.10477 2.08947 2.91979 2.90732 2.11811 2.91979 2.90734 2.11811 2.08701 2.08313 2.08338 2.08700 2.08313 2.08338 2.93315 2.93315 2.11671 2.11671 2.00968 2.00978 1.88452 1.91373 1.92171 1.90226 1.93003 1.91130 1.88452 1.91373 1.92173 1.90224 1.93003 1.91130 1.85136 2.00162 1.92063 1.92465 1.90489 1.85987 1.85135 2.00173 1.92058 1.92465 1.90486 1.85986 1.95712 1.89653 1.91541 1.89740 1.90363 1.89262 1.95713 1.89653 1.91540 1.89740 1.90363 1.89262 2.17628 2.11250 1.99433 2.17630 2.11247 1.99433 2.14975 2.11999 2.01343 2.14975 2.11999 2.01344 -2.87177 -0.80133 1.30270 3.10377 -1.05081 1.04550 -2.87176 -0.80134 1.30270 3.10332 -1.05120 1.04513 -1.32724 2.87820 0.77629 2.87820 0.80046 -1.30146 0.77627 -1.30147 2.87980 -3.07049 -0.97266 1.09417 1.03568 3.13351 -1.08285 -1.00178 1.09605 -3.12030 -0.13869 2.98939 1.94955 -1.20555 -2.26837 0.85972 -3.07044 -0.97260 1.09422 1.03560 3.13344 -1.08292 -1.00181 1.09602 -3.12034 -0.13907 2.98926 1.94923 -1.20563 -2.26874 0.85960 -0.10087 3.03659 3.05369 -0.09204 -0.10083 3.03656 3.05349 -0.09231 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 -0.00001 0.00000 -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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00005 0.00007 0.00000 -0.00003 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00007 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00006 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00022 -0.00026 -0.00025 0.00017 0.00014 0.00020 -0.00022 -0.00027 -0.00025 0.00025 0.00021 0.00026 0.00001 0.00004 0.00002 0.00004 0.00008 0.00005 0.00002 0.00006 0.00003 -0.00021 -0.00017 -0.00021 -0.00024 -0.00021 -0.00024 -0.00023 -0.00020 -0.00024 -0.00015 -0.00011 -0.00019 -0.00015 -0.00020 -0.00015 -0.00022 -0.00019 -0.00023 -0.00023 -0.00020 -0.00024 -0.00024 -0.00020 -0.00024 0.00002 -0.00020 -0.00004 -0.00025 -0.00003 -0.00025 0.00018 0.00031 0.00013 0.00026 0.00011 0.00014 0.00031 0.00034 0.00009 0.00000 0.00006 -0.00004 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00003 -0.00007 0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00001 0.00010 -0.00004 -0.00006 -0.00001 0.00001 0.00012 -0.00005 0.00001 -0.00007 -0.00002 -0.00002 0.00014 -0.00004 0.00001 0.00000 0.00009 -0.00002 0.00009 -0.00008 -0.00009 0.00003 -0.00006 0.00006 0.00010 -0.00004 -0.00009 0.00001 0.00003 -0.00005 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00004 0.00004 -0.00003 0.00001 0.00002 -0.00007 0.00005 0.00000 -0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00025 -0.00015 -0.00015 -0.00055 -0.00038 -0.00045 -0.00030 -0.00018 -0.00019 0.00001 0.00012 0.00001 -0.00058 -0.00060 -0.00067 -0.00059 -0.00061 -0.00069 -0.00065 -0.00066 -0.00074 -0.00043 -0.00036 -0.00037 -0.00060 -0.00053 -0.00054 -0.00049 -0.00042 -0.00043 -0.00002 -0.00005 0.00011 0.00009 0.00001 -0.00002 -0.00058 -0.00051 -0.00051 -0.00058 -0.00052 -0.00051 -0.00051 -0.00044 -0.00044 0.00047 0.00053 0.00054 0.00060 0.00050 0.00055 -0.00076 -0.00088 -0.00074 -0.00086 -0.00068 -0.00065 -0.00074 -0.00071 0.00009 -0.00001 0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00004 0.00001 -0.00011 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 0.00001 0.00011 -0.00005 -0.00008 -0.00003 0.00001 0.00009 -0.00002 0.00003 -0.00009 -0.00003 -0.00002 0.00012 -0.00001 0.00003 -0.00005 0.00016 -0.00002 0.00006 -0.00008 -0.00008 -0.00001 -0.00002 0.00007 0.00007 -0.00003 -0.00007 0.00005 0.00004 -0.00011 0.00003 0.00000 0.00000 0.00003 0.00003 -0.00011 0.00005 -0.00001 0.00001 0.00005 -0.00007 0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00047 -0.00042 -0.00040 -0.00038 -0.00024 -0.00026 -0.00052 -0.00045 -0.00044 0.00026 0.00033 0.00027 -0.00057 -0.00055 -0.00066 -0.00055 -0.00053 -0.00063 -0.00063 -0.00061 -0.00071 -0.00064 -0.00054 -0.00058 -0.00084 -0.00074 -0.00079 -0.00072 -0.00063 -0.00067 -0.00018 -0.00015 -0.00008 -0.00006 -0.00019 -0.00017 -0.00080 -0.00071 -0.00074 -0.00081 -0.00071 -0.00074 -0.00074 -0.00065 -0.00068 0.00049 0.00033 0.00051 0.00035 0.00046 0.00031 -0.00059 -0.00057 -0.00061 -0.00060 -0.00057 -0.00052 -0.00042 -0.00036 2.78749 2.73981 2.78748 2.73979 2.36826 2.36826 2.35950 2.35950 2.87437 2.10476 2.08947 2.10476 2.08948 2.91980 2.90725 2.11814 2.91980 2.90723 2.11815 2.08700 2.08312 2.08339 2.08700 2.08312 2.08339 2.93317 2.93318 2.11671 2.11672 2.00979 2.00973 1.88444 1.91371 1.92172 1.90235 1.93001 1.91132 1.88444 1.91370 1.92171 1.90235 1.93002 1.91133 1.85132 2.00178 1.92061 1.92471 1.90481 1.85979 1.85133 2.00171 1.92065 1.92472 1.90482 1.85979 1.95717 1.89657 1.91529 1.89744 1.90362 1.89262 1.95716 1.89656 1.91530 1.89744 1.90362 1.89263 2.17633 2.11242 1.99435 2.17632 2.11244 1.99434 2.14971 2.12000 2.01347 2.14971 2.12000 2.01347 -2.87224 -0.80175 1.30230 3.10339 -1.05105 1.04524 -2.87228 -0.80178 1.30226 3.10358 -1.05087 1.04540 -1.32782 2.87765 0.77563 2.87764 0.79993 -1.30209 0.77564 -1.30208 2.87909 -3.07112 -0.97320 1.09359 1.03484 3.13277 -1.08363 -1.00250 1.09543 -3.12097 -0.13887 2.98924 1.94947 -1.20561 -2.26856 0.85955 -3.07124 -0.97331 1.09349 1.03479 3.13272 -1.08367 -1.00256 1.09537 -3.12102 -0.13858 2.98959 1.94974 -1.20527 -2.26827 0.85990 -0.10146 3.03602 3.05308 -0.09264 -0.10141 3.03604 3.05306 -0.09267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.004326 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.385780e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 16 7 9 8 10 13 14 15 16 8 17 18 19 20 11 13 21 12 14 22 23 24 25 26 27 28 15 16 29 30 1.475 1.4499 1.475 1.4499 1.2532 1.2532 1.2486 1.2486 1.5211 1.1138 1.1057 1.1138 1.1057 1.5451 1.5385 1.1209 1.5451 1.5385 1.1209 1.1044 1.1023 1.1025 1.1044 1.1023 1.1025 1.5522 1.5522 1.1201 1.1201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 1 1 1 8 8 17 2 2 2 7 7 19 1 1 1 11 11 13 2 2 2 12 12 14 9 9 9 23 23 24 10 10 10 26 26 27 3 3 9 4 4 10 5 5 13 6 6 14 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 8 17 18 17 18 18 7 19 20 19 20 20 11 13 21 13 21 21 12 14 22 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 15 15 10 16 16 13 29 29 14 30 30 115.1463 115.1519 107.975 109.6487 110.106 108.9913 110.5826 109.5093 107.9752 109.6487 110.1068 108.9902 110.5826 109.5094 106.0754 114.6843 110.0442 110.2744 109.1422 106.5629 106.0745 114.6907 110.0411 110.2744 109.1403 106.5621 112.1348 108.6632 109.7447 108.7132 109.0697 108.4393 112.1353 108.6633 109.7446 108.7129 109.0697 108.4389 124.6919 121.0371 114.2665 124.6928 121.0359 114.2669 123.1716 121.4668 115.3612 123.1715 121.4667 115.3614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 10 10 10 8 8 8 1 1 1 17 17 17 18 18 18 1 1 1 13 13 13 21 21 21 1 1 11 11 21 21 2 2 2 14 14 14 22 22 22 2 2 12 12 22 22 3 3 9 9 4 4 10 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 7 7 7 9 9 9 8 8 8 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 8 17 18 11 13 21 7 19 20 12 14 22 2 19 20 2 19 20 2 19 20 23 24 25 23 24 25 23 24 25 3 15 3 15 3 15 26 27 28 26 27 28 26 27 28 4 16 4 16 4 16 5 29 5 29 6 30 6 -164.5405 -45.913 74.6391 177.8329 -60.2068 59.9026 -164.5396 -45.9133 74.6394 177.8072 -60.2291 59.8813 -76.0454 164.909 44.4781 164.9084 45.8628 -74.5681 44.477 -74.5687 165.0005 -175.9261 -55.7292 62.6916 59.3398 179.5367 -62.0425 -57.3978 62.7991 -178.7801 -7.9464 171.2796 111.701 -69.073 -129.9678 49.2582 -175.923 -55.7261 62.6943 59.3357 179.5326 -62.047 -57.3997 62.7972 -178.7824 -7.968 171.2722 111.6826 -69.0772 -129.989 49.2512 -5.7794 173.9837 174.9634 -5.2735 -5.7772 173.982 174.9519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1033999999999 AuxInfo=1/0/N:11,12,7,8,15,16,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30OOO1O1O1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s9;s10;s3s9;s4s10;s5s13;s6s14;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798642 0.000000 2.760380 3.950539 0.000000 3.951079 2.761407 6.113687 0.000000 4.671513 6.343714 2.682058 8.466113 0.000000 6.342834 4.673122 8.466026 2.681972 10.711544 0.000000 1.422194 2.393980 2.998202 4.093872 4.698177 6.083672 0.000000 2.393732 1.422381 4.093858 2.997825 6.085296 4.696905 1.516569 0.000000 1.418713 4.106514 2.434313 5.312821 3.683888 7.723849 2.350181 3.678234 0.000000 4.107901 1.420717 5.314992 2.434200 7.727212 3.683869 3.679095 2.349991 5.470419 0.000000 2.380582 4.959789 3.265805 5.664152 4.468298 8.231983 3.672658 4.768325 1.518371 6.224220 0.000000 4.962914 2.382175 5.668686 3.265617 8.237472 4.468177 4.770532 3.672943 6.226129 1.518328 6.780437 0.000000 2.381348 4.377527 1.222205 6.209061 2.359500 8.585177 2.791470 4.166433 1.512821 5.796120 2.503435 6.372975 0.000000 4.378019 2.383063 6.209911 1.222052 8.586600 2.359476 4.166297 2.790848 5.794471 1.512838 6.369206 2.503323 6.466772 0.000000 3.692945 5.739004 2.339401 7.602243 1.218489 9.892986 3.888413 5.358276 2.565954 7.154634 3.391719 7.782649 1.502920 7.843764 0.000000 5.738736 3.694851 7.602990 2.339350 9.894276 1.218374 5.357221 3.887345 7.152276 2.566070 7.778275 3.391710 7.843374 1.503025 9.164646 0.000000 2.067650 3.340833 3.695967 4.667244 4.828383 6.418456 1.096162 2.147590 2.608556 4.486702 3.991884 5.716004 3.193698 4.788770 3.952626 5.813397 0.000000 2.095085 2.622024 2.368603 4.869386 4.023086 6.808248 1.092974 2.120437 2.650403 3.944085 4.046387 4.850482 2.447953 4.762620 3.447965 5.948920 1.780005 0.000000 3.340473 2.067849 4.667759 3.695225 6.421464 4.826452 2.147412 1.096147 4.486444 2.607536 5.714470 3.991148 4.789689 3.192458 5.815706 3.950738 2.468426 2.437686 0.000000 2.621645 2.095418 4.868929 2.367538 6.809012 4.020848 2.120270 1.093020 3.942450 2.649536 4.847234 4.045799 4.762042 2.446408 5.949070 3.445887 2.437619 3.013041 1.780095 0.000000 2.052844 4.723001 3.246598 5.766347 3.838306 7.993968 2.590202 3.981857 1.096068 6.046536 2.153055 6.979834 2.150229 6.259574 2.646252 7.504376 2.363814 2.998280 4.653047 4.122714 0.000000 4.723018 2.054151 5.767697 3.246643 7.996959 3.838724 3.981259 2.589069 6.045625 1.096135 6.977347 2.153241 6.260434 2.150545 7.506199 2.646833 4.651740 4.122898 2.361600 2.996821 6.511960 0.000000 3.342581 5.965508 3.663498 6.754098 4.221779 9.307105 4.504877 5.731138 2.170280 7.267368 1.094444 7.798071 2.776519 7.455793 3.194398 8.860117 4.695524 4.752255 6.616897 5.848790 2.514834 7.987048 0.000000 2.635404 5.162626 4.222290 5.318803 5.466005 7.818694 3.966022 4.872493 2.162234 6.300879 1.095106 6.942145 3.456648 6.182054 4.330205 7.519028 4.172104 4.582509 5.861941 4.702418 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6.313503 3.287038 7.895935 2.053499 10.152270 4.229601 5.745068 2.681363 7.722546 3.370982 8.474262 2.213982 8.245152 1.100908 9.528329 4.047417 4.019648 6.217135 6.176065 2.362682 8.084039 2.990164 4.147005 4.087648 9.544108 8.321756 8.337136 0.000000 6.313261 3.961878 7.897254 3.286844 10.154568 2.053311 5.743990 4.228456 7.720620 2.681444 8.470456 3.370939 8.245376 2.213965 9.529185 1.100782 6.214715 6.176000 4.045273 4.017549 8.082651 2.363386 9.540499 8.316465 8.333232 2.990220 4.147119 4.087365 9.967566 0.000000 1.2027446 0.2010051 0.1896718 -18.77617 -10.00859 -10.00852 -10.00474 -10.00463 -9.97583 -9.97576 -9.95177 -9.95165 -9.90670 -9.90662 -1.02497 -1.02462 -0.99869 -0.99648 -0.97774 -0.96749 -0.75578 -0.73566 -0.68495 -0.65888 -0.65305 -0.58833 -0.57730 -0.56294 -0.51050 -0.50501 -0.49349 -0.49054 -0.47416 -0.47372 -0.44564 -0.42778 -0.41349 -0.41336 -0.40332 -0.40150 -0.39641 -0.39184 -0.38130 -0.37891 -0.36338 -0.36281 -0.34644 -0.34386 -0.34344 -0.34242 -0.33088 -0.29081 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22.57455 22.57606 22.59813 22.62001 22.63329 41.47747 41.47844 41.52000 41.52078 41.54320 41.55773 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|18 H 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0.20764 0.21653 0.15189 1.17418 0.81427 0.72799 0.69542 0.93602 0.92079 0.88126 0.20758 0.21643 0.15209 1.17455 0.81374 0.79849 0.34713 0.89292 0.89014 0.72160 0.07880 0.02670 0.13889 1.17455 0.81374 0.79847 0.34716 0.89269 0.89015 0.72188 0.07877 0.02675 0.13872 1.17458 0.81392 0.80503 0.47092 0.87666 0.91138 0.73105 0.10812 0.11106 0.15728 1.17458 0.81392 0.80504 0.47083 0.87649 0.91122 0.73147 0.10824 0.11093 0.15726 0.52060 0.30027 0.51932 0.25385 0.52062 0.30033 0.51931 0.25391 0.52037 0.27318 0.52030 0.27307 0.51287 0.27705 0.50901 0.23594 0.50805 0.23044 0.51283 0.27702 0.50898 0.23592 0.50811 0.23027 0.51833 0.30150 0.51838 0.30139 -0.0128 -0.0013 2.8324 2.8324 -105.1883 -97.1412 -87.5050 -36.3103 -0.0128 -0.0002 -8.5768 -0.5297 9.1065 -36.3103 -0.0128 -0.0002 -0.4339 0.0174 -0.9470 0.0270 0.0458 -16.5490 0.0060 0.0100 -1.4970 -0.2666 -6694.7952 -809.6878 -451.0593 -624.7190 -0.2595 23.1828 -0.0335 0.0187 -0.0276 -1204.8514 -1011.4854 -207.1244 0.0053 0.0748 11.1295 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 0 216.1033999999999 AuxInfo=1/0/N:11,12,7,8,15,16,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30OOO1O1O1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s9;s10;s3s9;s4s10;s5s13;s6s14;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.983217 0.000000 2.876164 4.530768 0.000000 4.531281 2.876364 6.970279 0.000000 4.965809 7.282059 2.883592 9.457930 0.000000 7.282391 4.965906 9.457611 2.883567 12.093098 0.000000 1.475030 2.423659 3.054794 4.403829 5.356439 6.860782 0.000000 2.423647 1.475041 4.403056 3.055667 6.860329 5.356924 1.521051 0.000000 1.449851 4.375690 2.476341 5.921667 3.768675 8.705182 2.468860 3.745972 0.000000 4.375725 1.449863 5.921114 2.476364 8.704817 3.768685 3.746036 2.468957 5.795099 0.000000 2.393731 5.208906 3.469177 6.319308 4.280454 9.190089 3.771128 4.782104 1.545084 6.565568 0.000000 5.208947 2.393727 6.318744 3.469069 9.189588 4.280438 4.782032 3.771169 6.565542 1.545086 7.179966 0.000000 2.516359 4.920498 1.253222 6.993191 2.467572 9.654687 3.045626 4.501092 1.538486 6.365291 2.530143 6.947424 0.000000 4.920758 2.516469 6.992878 1.253222 9.654629 2.467571 4.501477 3.046083 6.365553 1.538499 6.947753 2.530156 7.223936 0.000000 3.893794 6.451245 2.446549 8.421593 1.248590 11.122425 4.420547 5.915731 2.595947 7.893876 3.160956 8.496849 1.552154 8.716320 0.000000 6.451462 3.893867 8.421155 2.446536 11.122248 1.248590 5.916017 4.420871 7.894093 2.595964 8.497192 3.161023 8.716235 1.552155 10.211156 0.000000 2.126289 3.376485 3.480683 5.015959 5.292628 7.394268 1.113797 2.157955 2.643196 4.558033 4.065100 5.735105 3.232480 5.179313 4.332110 6.513389 0.000000 2.125934 2.561359 2.442003 5.069299 4.998351 7.344346 1.105705 2.172257 2.861036 3.873732 4.209152 4.666959 2.860790 4.940045 4.269926 6.285536 1.812648 0.000000 3.376465 2.126299 5.014924 3.481772 7.393615 5.293289 2.157940 1.113797 4.557937 2.643323 5.735171 4.065064 5.178797 3.233072 6.512985 4.332541 2.391192 2.600660 0.000000 2.561355 2.125949 5.068698 2.443097 7.344022 4.998955 2.172252 1.105698 3.873703 2.861153 4.667195 4.209381 4.939756 2.861323 6.285339 4.270334 2.600667 3.081545 1.812643 0.000000 2.114792 4.943502 3.201527 6.266662 3.940510 9.010804 2.745367 4.008936 1.120853 6.305304 2.186176 7.260863 2.146253 6.768253 2.720609 8.253813 2.446356 3.301141 4.646369 4.035549 0.000000 4.943439 2.114765 6.265925 3.201633 9.010288 3.940507 4.008894 2.745273 6.305199 1.120854 7.260799 2.186153 6.767869 2.146253 8.253482 2.720564 4.646318 4.035568 2.446262 3.300992 6.698073 0.000000 3.378291 6.263870 3.886712 7.392086 3.890095 10.268609 4.645812 5.773760 2.211982 7.641326 1.104396 8.250629 2.800919 8.038413 2.844538 9.586549 4.777100 5.014706 6.668196 5.672477 2.534468 8.300666 0.000000 2.584531 5.237141 4.392644 5.826867 5.305671 8.707896 3.979605 4.720257 2.166221 6.483394 1.102343 7.197783 3.478116 6.619186 4.135468 8.140968 4.229677 4.648847 5.689037 4.352302 2.516523 7.225832 1.793329 0.000000 2.658749 5.072094 3.401081 6.299167 4.524508 9.118961 4.064008 4.964681 2.180293 6.395498 1.102479 6.779770 2.785859 6.853939 3.582280 8.394812 4.606107 4.330022 5.992499 4.931387 3.101058 7.182510 1.797431 1.788694 0.000000 6.263922 3.378293 7.391481 3.886558 10.268070 3.890039 5.773710 4.645877 7.641311 2.211989 8.250663 1.104395 8.038070 2.800905 9.586193 2.844596 6.668157 5.672262 4.777098 5.014961 8.300748 2.534459 9.329170 8.218924 7.852005 0.000000 5.237081 2.584497 5.826181 4.392586 8.707210 5.305640 4.719999 3.979465 6.483240 2.166224 7.197637 1.102343 6.618718 3.478130 8.140454 4.135501 5.688723 4.351881 4.229385 4.648895 7.225755 2.516484 8.218723 7.381245 6.755380 1.793324 0.000000 5.072219 2.658761 6.298778 3.400921 9.118587 4.524541 4.964684 4.064171 6.395563 2.180293 6.779857 1.102479 6.853716 2.785905 8.394563 3.582417 5.992544 4.931150 4.606201 4.330449 7.182662 3.101041 7.852061 6.755603 6.268918 1.797430 1.788689 0.000000 4.122122 6.920902 3.392843 8.585027 2.067304 11.350529 4.769986 6.218312 2.694894 8.356580 3.018706 9.080888 2.270066 9.016772 1.120115 10.524967 4.522013 4.858690 6.822273 6.415918 2.473536 8.740424 2.450287 3.825201 3.704048 10.167639 8.835667 8.944817 0.000000 6.920968 4.122146 8.584391 3.392834 11.350089 2.067302 6.218343 4.770036 8.356611 2.694928 9.081077 3.018947 9.016485 2.270068 10.524726 1.120114 6.822317 6.415905 4.522039 4.858803 8.740520 2.473393 10.167817 8.836033 8.944959 2.450622 3.825363 3.704385 10.930565 0.000000 1.4377914 0.1625652 0.1543469 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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6600 LenP2D= 21368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.24D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -839.275536079633 -839.369475762992 -0.093939683359 -839.561175116209 -0.191699353217 -839.187943477110 0.373231639099 -839.607927230641 -0.419983753531 -839.637797396309 -0.029870165668 -839.638118202768 -0.000320806459 -839.638204360304 -0.000086157536 -839.638208777978 -0.000004417675 -839.638120927115 0.000087850864 -839.638121017635 -0.000000090520 -839.638121080665 -0.000000063030 -839.638121140448 -0.000000059782 -839.638121159076 -0.000000018628 -839.638121159154 -0.000000000078 -839.638121159204 -0.000000000049 -839.638121159178 0.000000000025 -839.638121159 17 8.373327957537e+02 -4.184279992642e+03 1.399119810426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 2818572288 MDV= 2660620754 LenX= 2660620754 LenY= 2660584969 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.02653472e-03 -5.16431599e-04 1.11433472e+00 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020557027 -0.011789662 -0.016617060 0.019225992 0.011949882 -0.016537134 -0.021782466 0.037525981 -0.023308480 0.021843389 -0.037663981 -0.023490536 0.034986773 0.035736612 0.008258554 -0.035012081 -0.035936965 0.008250876 -0.014569401 0.014736688 0.010859802 0.014707414 -0.014765796 0.010860763 -0.001120832 0.000510845 -0.007173306 0.001980603 -0.000573063 -0.007179343 0.001923599 -0.003267352 -0.008002066 -0.001875151 0.003354702 -0.007898070 0.015451129 -0.026391595 0.009712409 -0.015377305 0.026549467 0.009870375 -0.010560877 -0.027387786 -0.002444507 0.010647357 0.027513597 -0.002476699 0.001294579 -0.004444271 0.011998409 0.005786119 0.008281013 -0.000674889 -0.001317328 0.004433025 0.012002691 -0.005757199 -0.008234506 -0.000694486 0.008716049 -0.006405540 0.010925390 -0.008638892 0.006320900 0.010865596 0.006662033 -0.003012739 -0.000572967 -0.002422898 -0.004407209 0.002974712 -0.001335238 0.004955480 -0.002283274 -0.006633344 0.002978738 -0.000545532 0.002404111 0.004380993 0.002974084 0.001359146 -0.005001175 -0.002394323 0.007296330 -0.009418424 0.006341086 -0.007324580 0.009472141 0.006397924 0.037663981 0.014313019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.669692623225 -839.669709705096 -0.000017081871 -839.669709829580 -0.000000124484 -839.669709822460 0.000000007120 -839.669709915858 -0.000000093399 -839.669709917964 -0.000000002106 -839.669709918044 -0.000000000080 -839.669709918045 -0.000000000001 -839.669709918041 0.000000000004 -839.669709918 9 8.359433821534e+02 -4.086208306261e+03 1.350950800211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 2818572288 MDV= 2660620754 LenX= 2660620754 LenY= 2660584969 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807389 -18.807387 -18.797311 -18.797304 -18.782555 -18.782547 -10.018815 -10.018813 -10.016611 -10.016607 -9.987241 -9.987237 -9.957666 -9.957560 -9.915305 -9.915301 -1.004626 -1.004485 -0.983625 -0.982948 -0.957776 -0.947596 -0.751520 -0.734382 -0.683441 -0.649975 -0.645642 -0.587841 -0.577682 -0.560053 -0.506884 -0.502878 -0.482193 -0.477770 -0.467733 -0.465604 -0.433950 -0.419088 -0.411006 -0.404670 -0.402578 -0.399266 -0.399183 -0.390185 -0.377098 -0.372866 -0.364432 -0.363211 -0.350455 -0.347552 -0.346728 -0.340594 -0.330733 -0.290347 -0.286577 -0.263978 -0.263971 -0.244440 -0.236683 -0.209166 -0.209146 -0.156008 -0.155966 -0.043616 -0.043369 0.027077 0.050009 0.065048 0.067374 0.075214 0.075772 0.099237 0.101832 0.104517 0.117162 0.124716 0.131937 0.136556 0.145203 0.146074 0.150085 0.150724 0.157610 0.160205 0.176715 0.178289 0.187929 0.192835 0.197940 0.199062 0.201084 0.226625 0.248689 0.251518 0.261222 0.265085 0.270982 0.278434 0.293639 0.295937 0.304595 0.308758 0.317938 0.324128 0.329709 0.352187 0.359429 0.366497 0.374118 0.389847 0.401197 0.402895 0.411563 0.426055 0.430934 0.446936 0.454216 0.460396 0.469869 0.477547 0.509591 0.513666 0.545993 0.547786 0.581078 0.629024 0.649155 0.675878 0.683733 0.722782 0.727203 0.743227 0.746760 0.755284 0.759999 0.780320 0.786695 0.812204 0.819890 0.837689 0.840057 0.890423 0.896864 0.898571 0.917848 0.925022 0.947925 0.955456 0.976589 0.991491 1.020373 1.020934 1.050977 1.062276 1.073561 1.091833 1.097030 1.122892 1.130570 1.144560 1.155901 1.212343 1.259622 1.269377 1.313377 1.321747 1.618679 1.625518 1.637844 1.638795 1.748068 1.793997 22.323200 22.338583 22.473642 22.484343 22.499300 22.549826 22.562966 22.585959 22.603109 22.621417 41.471730 41.472026 41.497997 41.499489 41.536018 41.546375 29.116953 29.116953 29.116684 29.116684 29.117198 29.117300 15.955403 15.955496 15.954664 15.954676 15.958695 15.958710 15.958750 15.957317 15.955988 15.955989 2.594251 2.599674 2.717359 2.743970 2.527486 2.585334 1.524820 1.598586 1.694802 1.633738 1.603445 1.670740 1.676209 1.643699 1.614998 1.585777 1.389109 1.147910 1.281980 1.496300 1.363775 1.597468 1.684635 1.827400 2.150901 1.863632 2.154683 1.670494 1.668067 1.377104 1.285131 1.238214 1.791449 1.475928 1.361029 1.895617 1.726765 2.234642 2.111806 2.429452 2.421250 2.185128 2.266602 2.291113 2.301762 2.132350 2.134131 2.089577 2.091932 1.981437 1.871106 1.504626 1.685475 1.429260 1.536654 1.246601 1.341948 1.222210 1.384211 1.311288 1.608104 1.322057 1.255902 1.803313 1.032739 1.242443 1.559259 1.692311 1.631578 1.880303 1.446987 1.573775 1.800373 1.604530 1.189440 1.256863 1.537471 1.575223 1.535640 1.577924 1.403140 1.518576 2.260053 2.338561 1.374728 1.825069 1.580591 1.850821 2.023603 2.272294 2.009799 1.562414 2.091870 1.920846 2.364914 1.887984 1.561150 1.554103 2.046594 2.627519 2.971919 2.440034 1.874373 2.468738 3.410736 3.217516 2.123100 2.128624 2.485353 2.418719 2.137115 2.489027 2.592011 2.586462 2.606174 2.598712 2.475515 2.584317 2.666808 2.660670 2.370192 2.438995 2.735028 2.645167 2.854563 2.866429 2.925243 2.844491 2.896528 2.928418 2.888620 2.912146 2.979999 2.855282 2.769172 2.841851 2.844058 2.802761 2.635810 2.626712 2.593675 2.644440 2.723622 2.592141 2.663958 2.959569 2.849584 2.835196 2.995265 2.840606 5.032001 5.003370 5.131704 5.142236 5.257454 5.173205 57.419306 57.420251 57.399941 57.392650 57.394362 57.388011 57.397717 57.388022 57.386648 57.382811 105.845947 105.845768 105.844615 105.844536 105.843304 105.844832 8.359433821534D+02 PT2462.800S 2017-07-12T18:15:38.000+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 O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.214722 -0.215128 -0.104486 -0.104315 -0.109403 -0.109286 -0.282445 -0.282147 -0.039562 -0.039623 -0.725833 -0.726012 0.117043 0.117119 -0.159994 -0.159982 0.179122 0.226834 0.179058 0.226777 0.206455 0.206630 0.210079 0.255049 0.261513 0.210146 0.255099 0.261613 0.180171 0.180229 0.00000 -18.78255 -10.01882 -10.01881 -10.01661 -10.01661 -9.98724 -9.98724 -9.95767 -9.95756 -9.91530 -9.91530 -1.00463 -1.00448 -0.98362 -0.98295 -0.95778 -0.94760 -0.75152 -0.73438 -0.68344 -0.64997 -0.64564 -0.58784 -0.57768 -0.56005 -0.50688 -0.50288 -0.48219 -0.47777 -0.46773 -0.46560 -0.43395 -0.41909 -0.41101 -0.40467 -0.40258 -0.39927 -0.39918 -0.39018 -0.37710 -0.37287 -0.36443 -0.36321 -0.35045 -0.34755 -0.34673 -0.34059 -0.33073 -0.29035 -0.28658 -0.26398 -0.26397 -0.24444 -0.23668 -0.20917 -0.20915 -0.15601 -0.15597 -0.04362 -0.04337 0.02708 0.05001 0.06505 0.06737 0.07521 0.07577 0.09924 0.10183 0.10452 0.11716 0.12472 0.13194 0.13656 0.14520 0.14607 0.15008 0.15072 0.15761 0.16020 0.17672 0.17829 0.18793 0.19284 0.19794 0.19906 0.20108 0.22662 0.24869 0.25152 0.26122 0.26509 0.27098 0.27843 0.29364 0.29594 0.30459 0.30876 0.31794 0.32413 0.32971 0.35219 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|18 H 1S|2S|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 1.13240 0.85932 0.94635 0.92544 1.00332 1.24059 1.16390 0.23713 0.38861 0.35154 1.13240 0.85932 0.94635 0.92544 1.00329 1.24045 1.16407 0.23710 0.38852 0.35168 1.13260 0.85905 0.98638 0.86418 1.32580 1.10150 0.91959 0.41305 0.22012 0.32165 1.13260 0.85905 0.98638 0.86417 1.32581 1.10145 0.91962 0.41308 0.22015 0.32159 1.13262 0.85903 0.98995 0.85920 1.20558 1.21391 0.91858 0.31275 0.31256 0.32601 1.13262 0.85903 0.98995 0.85920 1.20549 1.21374 0.91884 0.31269 0.31257 0.32606 1.17439 0.81414 0.74495 0.63288 0.88368 0.90764 0.80400 0.05429 0.15288 0.10054 1.17439 0.81414 0.74495 0.63288 0.88363 0.90750 0.80416 0.05429 0.15282 0.10063 1.17442 0.81407 0.74276 0.55597 0.73904 0.89531 0.92671 0.03027 0.06129 0.12525 1.17442 0.81407 0.74275 0.55598 0.73904 0.89527 0.92673 0.03026 0.06123 0.12528 1.17423 0.81430 0.72677 0.70335 0.93152 0.90613 0.87720 0.20409 0.20414 0.15388 1.17423 0.81430 0.72677 0.70335 0.93152 0.90602 0.87731 0.20409 0.20401 0.15401 1.17468 0.81382 0.79758 0.37892 0.91043 0.87421 0.66436 0.04323 0.01229 0.16750 1.17468 0.81382 0.79758 0.37893 0.91041 0.87416 0.66442 0.04327 0.01235 0.16744 1.17468 0.81396 0.80267 0.50028 0.88598 0.91780 0.66500 0.08453 0.12229 0.16602 1.17468 0.81396 0.80267 0.50027 0.88594 0.91765 0.66518 0.08450 0.12233 0.16601 0.51255 0.31508 0.50697 0.23910 0.51255 0.31508 0.50698 0.23914 0.50772 0.29081 0.50772 0.29085 0.50930 0.28351 0.50594 0.23847 0.50600 0.23874 0.50930 0.28350 0.50594 0.23847 0.50600 0.23874 0.51010 0.31263 0.51010 0.31264 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 O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.248607 -0.248624 -0.143935 -0.143896 -0.130199 -0.130197 -0.269383 -0.269395 -0.065082 -0.065037 -0.695598 -0.695600 0.162978 0.162935 -0.133215 -0.133207 0.172373 0.253930 0.172373 0.253875 0.201473 0.201429 0.207193 0.255590 0.255255 0.207200 0.255589 0.255257 0.177261 0.177261 0.00000 6.29362339e-04 -4.38038928e-04 1.13032909e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0016 -0.0011 2.8730 2.8730 -119.1594 -96.0212 -86.7190 -37.9306 -0.0183 -0.0012 -18.5262 4.6120 13.9142 -37.9306 -0.0183 -0.0012 0.2481 -0.0326 1.2938 0.0361 0.0154 3.2152 0.0490 -0.0095 0.1144 3.7119 -9279.8429 -755.2053 -347.5677 -706.9034 0.1862 90.2081 -0.1161 0.3845 -0.1175 -1394.1238 -1206.0553 -183.5156 -0.0266 0.1065 47.9061 0 -839.6697099 4.398E-9 1.413E-5 -13.7737702,3.4288797,10.3448904,-28.2004992,-0.0135699,-0.0008641 C01 [X(C10H14O6)] 0.0006294 -0.000438 1.1303291 @ 0.000006339 -0.000020207 -0.000008692 -0.000005589 0.000013903 -0.000015214 -0.000000919 0.000037198 -0.000015325 0.000010735 -0.000034663 -0.000001400 0.000006264 0.000015573 0.000002859 -0.000004954 -0.000014329 0.000001026 -0.000018839 0.000006968 0.000024341 0.000000825 0.000000672 0.000021901 0.000005439 0.000027675 -0.000050891 -0.000000091 -0.000018314 -0.000023191 -0.000008982 -0.000012080 0.000013717 0.000009040 0.000009019 0.000010584 -0.000008363 -0.000044463 0.000036378 0.000021522 0.000039794 0.000009567 0.000011665 -0.000005820 -0.000014015 -0.000011795 0.000006253 -0.000003867 0.000005875 0.000006590 -0.000003313 -0.000005347 -0.000001462 -0.000002966 -0.000008192 -0.000006335 -0.000003956 0.000000018 -0.000006580 -0.000006214 0.000006869 -0.000005492 0.000010483 -0.000008322 0.000006550 0.000010474 0.000003789 0.000007034 -0.000002500 0.000003704 0.000002042 0.000000467 0.000000439 0.000002987 0.000000720 -0.000005840 -0.000008820 -0.000001965 -0.000003520 -0.000002854 0.000002490 -0.000001191 -0.000003401 -0.000000435 -0.000000510 0.000001305 0.000005933 -0.000000068 0.000001259 0.000003003 216.1033999999999 AuxInfo=1/0/N:11,12,7,8,15,16,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30OOO1O1O1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s9;s10;s3s9;s4s10;s5s13;s6s14;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000134685 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1033999999999 0 1 AuxInfo=1/0/N:11,12,7,8,15,16,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30OOO1O1O1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s9;s10;s3s9;s4s10;s5s13;s6s14;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26142.inp" -scrdir="/scratch/" chk=000134685-Freq.chk nprocshared=8 mem=21GB #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 000134685 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 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000090 0.000026 0.014420 0.005596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.775156e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.6444298194 188 440 188 61 61 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 30 30 30 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 0 216.1033999999999 AuxInfo=1/0/N:11,12,7,8,15,16,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30OOO1O1O1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s9;s10;s3s9;s4s10;s5s13;s6s14;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.983217 0.000000 2.876164 4.530768 0.000000 4.531281 2.876363 6.970278 0.000000 4.965809 7.282059 2.883592 9.457930 0.000000 7.282391 4.965906 9.457611 2.883567 12.093097 0.000000 1.475030 2.423659 3.054794 4.403829 5.356439 6.860781 0.000000 2.423647 1.475041 4.403055 3.055667 6.860329 5.356924 1.521050 0.000000 1.449851 4.375690 2.476341 5.921667 3.768675 8.705183 2.468860 3.745972 0.000000 4.375725 1.449862 5.921114 2.476364 8.704817 3.768685 3.746036 2.468958 5.795100 0.000000 2.393731 5.208906 3.469176 6.319307 4.280454 9.190089 3.771127 4.782103 1.545084 6.565569 0.000000 5.208947 2.393728 6.318744 3.469069 9.189588 4.280438 4.782032 3.771170 6.565542 1.545086 7.179966 0.000000 2.516360 4.920498 1.253222 6.993191 2.467572 9.654687 3.045627 4.501092 1.538485 6.365292 2.530143 6.947424 0.000000 4.920757 2.516468 6.992877 1.253222 9.654628 2.467572 4.501476 3.046083 6.365553 1.538498 6.947753 2.530156 7.223936 0.000000 3.893795 6.451245 2.446549 8.421593 1.248589 11.122425 4.420547 5.915731 2.595947 7.893876 3.160957 8.496849 1.552154 8.716320 0.000000 6.451462 3.893867 8.421155 2.446536 11.122248 1.248590 5.916017 4.420871 7.894094 2.595964 8.497192 3.161023 8.716235 1.552156 10.211156 0.000000 2.126289 3.376485 3.480683 5.015958 5.292629 7.394267 1.113797 2.157954 2.643197 4.558033 4.065101 5.735105 3.232481 5.179313 4.332111 6.513388 0.000000 2.125935 2.561360 2.442004 5.069298 4.998351 7.344345 1.105705 2.172256 2.861036 3.873732 4.209153 4.666959 2.860791 4.940044 4.269927 6.285535 1.812648 0.000000 3.376464 2.126298 5.014923 3.481772 7.393615 5.293289 2.157940 1.113797 4.557937 2.643322 5.735171 4.065064 5.178797 3.233071 6.512985 4.332541 2.391192 2.600659 0.000000 2.561355 2.125948 5.068698 2.443096 7.344022 4.998956 2.172251 1.105697 3.873703 2.861153 4.667194 4.209381 4.939756 2.861323 6.285339 4.270334 2.600667 3.081544 1.812643 0.000000 2.114792 4.943502 3.201527 6.266662 3.940510 9.010804 2.745367 4.008936 1.120853 6.305304 2.186176 7.260863 2.146253 6.768253 2.720610 8.253813 2.446356 3.301141 4.646368 4.035549 0.000000 4.943439 2.114764 6.265925 3.201633 9.010288 3.940507 4.008894 2.745273 6.305199 1.120854 7.260798 2.186153 6.767869 2.146253 8.253481 2.720564 4.646318 4.035567 2.446261 3.300992 6.698073 0.000000 3.378291 6.263870 3.886711 7.392086 3.890095 10.268609 4.645812 5.773760 2.211981 7.641326 1.104396 8.250629 2.800919 8.038413 2.844538 9.586549 4.777100 5.014707 6.668195 5.672477 2.534468 8.300666 0.000000 2.584531 5.237141 4.392644 5.826867 5.305671 8.707896 3.979604 4.720256 2.166221 6.483394 1.102343 7.197783 3.478116 6.619185 4.135468 8.140968 4.229677 4.648847 5.689037 4.352302 2.516523 7.225832 1.793328 0.000000 2.658749 5.072094 3.401081 6.299167 4.524508 9.118961 4.064009 4.964680 2.180294 6.395499 1.102480 6.779770 2.785859 6.853938 3.582281 8.394812 4.606108 4.330023 5.992499 4.931387 3.101059 7.182510 1.797431 1.788693 0.000000 6.263922 3.378294 7.391481 3.886558 10.268070 3.890039 5.773710 4.645878 7.641312 2.211989 8.250664 1.104396 8.038071 2.800906 9.586193 2.844596 6.668157 5.672262 4.777098 5.014961 8.300748 2.534460 9.329170 8.218924 7.852006 0.000000 5.237081 2.584497 5.826181 4.392586 8.707210 5.305639 4.720000 3.979465 6.483241 2.166224 7.197637 1.102343 6.618719 3.478130 8.140454 4.135500 5.688724 4.351881 4.229384 4.648894 7.225755 2.516484 8.218724 7.381245 6.755381 1.793324 0.000000 5.072219 2.658762 6.298778 3.400921 9.118587 4.524541 4.964685 4.064172 6.395564 2.180294 6.779857 1.102479 6.853717 2.785905 8.394564 3.582417 5.992545 4.931150 4.606201 4.330450 7.182662 3.101041 7.852062 6.755604 6.268919 1.797430 1.788689 0.000000 4.122122 6.920902 3.392843 8.585027 2.067303 11.350529 4.769986 6.218312 2.694894 8.356581 3.018706 9.080888 2.270065 9.016772 1.120115 10.524967 4.522013 4.858690 6.822273 6.415918 2.473536 8.740424 2.450287 3.825201 3.704048 10.167640 8.835667 8.944818 0.000000 6.920967 4.122146 8.584391 3.392835 11.350089 2.067302 6.218343 4.770037 8.356611 2.694928 9.081077 3.018946 9.016485 2.270068 10.524726 1.120114 6.822316 6.415905 4.522038 4.858803 8.740520 2.473393 10.167817 8.836033 8.944959 2.450622 3.825362 3.704384 10.930565 0.000000 C10H14O6 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 0 216.1033999999999 AuxInfo=1/0/N:11,12,7,8,15,16,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30OOO1O1O1O1CCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s2;s9;s10;s3s9;s4s10;s5s13;s6s14;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4377915 0.1625652 0.1543469 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= 7750 NPrTT= 39718 LenC2= 6600 LenP2D= 21368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.24D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -839.293658738124 -839.373448274748 -0.079789536624 -839.584588456959 -0.211140182210 -839.125002282168 0.459586174791 -839.629738079149 -0.504735796981 -839.669269057430 -0.039530978281 -839.669592870617 -0.000323813187 -839.669717091967 -0.000124221350 -839.669727328703 -0.000010236736 -839.669725453024 0.000001875680 -839.669725345394 0.000000107630 -839.669725572865 -0.000000227472 -839.669725630835 -0.000000057970 -839.669725645752 -0.000000014917 -839.669725645896 -0.000000000144 -839.669725645925 -0.000000000028 -839.669725645925 -0.000000000001 -839.669725646 17 8.359433488595e+02 -4.086208210200e+03 1.350950705875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 2818572288 MDV= 2660620442 LenX= 2660620442 LenY= 2660584657 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208783. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.33D-15 1.08D-09 XBig12= 2.99D+02 6.40D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 1.35D+02 2.21D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 4.48D-01 6.17D-02. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 2.28D-04 1.28D-03. 58 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 2.04D-08 1.49D-05. 5 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 3.29D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 6.90D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.01D-15 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.307 -3.855 125.651 0.003 0.001 90.511 268.376 -16.220 255.270 0.005 0.004 144.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1058.600S 2017-07-12T18:18:02.000+02:00 -18.80739 -18.80739 -18.79731 -18.79730 -18.78256 -18.78255 -10.01882 -10.01881 -10.01661 -10.01661 -9.98724 -9.98724 -9.95767 -9.95756 -9.91530 -9.91530 -1.00463 -1.00449 -0.98363 -0.98295 -0.95778 -0.94760 -0.75152 -0.73438 -0.68344 -0.64998 -0.64564 -0.58784 -0.57768 -0.56005 -0.50688 -0.50288 -0.48219 -0.47777 -0.46773 -0.46561 -0.43395 -0.41909 -0.41101 -0.40467 -0.40258 -0.39927 -0.39918 -0.39019 -0.37710 -0.37287 -0.36443 -0.36321 -0.35045 -0.34755 -0.34673 -0.34059 -0.33073 -0.29035 -0.28658 -0.26398 -0.26397 -0.24444 -0.23668 -0.20917 -0.20915 -0.15601 -0.15597 -0.04362 -0.04337 0.02707 0.05000 0.06505 0.06737 0.07521 0.07577 0.09924 0.10183 0.10452 0.11716 0.12472 0.13194 0.13656 0.14520 0.14607 0.15009 0.15073 0.15761 0.16020 0.17672 0.17829 0.18792 0.19284 0.19794 0.19906 0.20108 0.22662 0.24869 0.25152 0.26122 0.26508 0.27098 0.27843 0.29364 0.29594 0.30460 0.30875 0.31793 0.32412 0.32970 0.35219 0.35943 0.36650 0.37411 0.38985 0.40119 0.40290 0.41156 0.42606 0.43094 0.44693 0.45421 0.46039 0.46987 0.47753 0.50959 0.51367 0.54599 0.54778 0.58107 0.62902 0.64915 0.67588 0.68373 0.72278 0.72720 0.74322 0.74676 0.75529 0.76000 0.78032 0.78670 0.81220 0.81989 0.83769 0.84006 0.89043 0.89687 0.89857 0.91785 0.92502 0.94792 0.95546 0.97659 0.99149 1.02037 1.02093 1.05097 1.06227 1.07356 1.09183 1.09703 1.12289 1.13057 1.14456 1.15590 1.21234 1.25962 1.26937 1.31337 1.32175 1.61867 1.62552 1.63783 1.63878 1.74807 1.79400 22.32320 22.33858 22.47364 22.48434 22.49930 22.54983 22.56297 22.58596 22.60311 22.62142 41.47173 41.47203 41.49800 41.49949 41.53601 41.54637 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 O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.248603 -0.248620 -0.143926 -0.143887 -0.130194 -0.130192 -0.269405 -0.269417 -0.065062 -0.065017 -0.695576 -0.695577 0.162931 0.162889 -0.133197 -0.133190 0.172377 0.253935 0.172376 0.253880 0.201481 0.201437 0.207187 0.255584 0.255248 0.207194 0.255583 0.255250 0.177256 0.177256 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 O O O O O O C C C C C C C C C C -0.248603 -0.248620 -0.143926 -0.143887 -0.130194 -0.130192 0.156907 0.156840 0.136419 0.136420 0.022443 0.022449 0.162931 0.162889 0.044059 0.044066 0.00000 5.19591231e-04 -1.69456586e-04 -1.13031378e+00 1.78306977e+02 -3.85549738e+00 1.25650924e+02 2.96518447e-03 8.49340156e-04 9.05111337e+01 -10.0205 -0.0011 -0.0008 -0.0003 2.0788 4.4620 13.2826 19.8769 35.7596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2819 19.8356 35.7478 40.3851 47.0032 101.6398 101.9300 108.0765 134.0081 157.5024 161.9952 189.5788 192.5989 201.3863 206.1081 243.4270 261.4444 272.8219 290.9323 312.4558 356.5504 389.2220 426.7248 463.5195 550.3426 569.2807 575.1584 670.2811 670.4504 792.6946 806.3249 826.2230 826.4100 902.0834 902.8319 927.5035 954.4818 982.1125 983.6561 1018.5992 1024.2980 1041.4724 1058.6427 1088.8017 1093.0777 1104.4173 1151.3924 1154.5468 1203.6421 1248.1605 1248.6665 1261.5126 1303.6279 1307.9787 1366.8040 1375.0753 1375.9389 1388.4306 1390.8072 1395.9199 1456.1592 1456.1688 1457.2816 1464.1562 1476.7670 1476.8730 1605.2740 1605.3746 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