Gaussian 09 GINC-KIMIK2069 CBGUSER 000172313 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.00452199999995 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7127.inp" -scrdir="/scratch/" chk=000172313.chk nprocshared=4 mem=3800MB #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 000172313 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 31 31 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 7 9 10 13 8 11 12 14 15 18 15 28 16 29 17 30 19 20 31 32 33 34 16 19 17 21 18 22 20 23 24 25 26 27 1.6189 1.6171 1.6172 1.5007 1.619 1.6172 1.617 1.5008 1.437 1.4404 1.43 0.9711 1.4213 0.9724 1.4254 0.9725 1.4172 1.4172 0.9808 0.9808 0.9809 0.9808 1.5303 1.5233 1.5175 1.0956 1.5278 1.0947 1.5222 1.0961 1.0951 1.0956 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 7 7 9 9 10 8 8 8 11 11 12 15 15 16 17 1 2 1 1 2 2 3 3 3 4 4 16 5 5 5 15 15 17 6 6 6 16 16 18 3 3 3 17 17 20 7 7 7 15 15 24 8 8 8 18 18 26 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 10 11 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 13 10 13 13 11 12 14 12 14 14 18 28 29 30 19 20 31 32 33 34 4 16 19 16 19 19 15 17 21 17 21 21 16 18 22 18 22 22 17 20 23 20 23 23 15 24 25 24 25 25 18 26 27 26 27 27 103.7301 102.9055 114.9886 103.2934 115.312 114.9761 103.7297 102.9095 114.9819 103.2995 115.3073 114.9795 109.4697 109.1743 107.5189 107.4036 118.4896 118.4817 118.939 118.9374 118.9357 118.9405 110.016 105.4798 108.92 108.1229 109.2812 114.9189 111.963 108.2763 108.7194 102.347 112.1761 113.2426 108.8056 109.4035 107.9238 103.6298 114.456 112.486 107.2153 107.6098 106.8683 113.0621 111.9667 109.7991 108.7138 110.6459 109.073 111.2689 109.5071 107.5997 108.7172 108.4347 109.6024 110.6932 110.1998 109.1637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 10 13 7 10 13 7 9 13 11 12 14 8 12 14 8 11 14 18 18 18 15 15 15 28 28 28 29 29 29 30 30 30 1 1 1 2 2 2 3 3 3 4 4 4 19 19 19 3 3 3 4 4 4 16 16 16 5 5 5 15 15 15 21 21 21 6 6 6 16 16 16 22 22 22 3 3 3 17 17 17 23 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 9 9 9 10 10 10 8 8 8 11 11 11 12 12 12 15 15 15 18 18 18 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 31 31 31 32 32 32 20 20 20 33 33 33 34 34 34 4 16 19 17 20 23 3 16 19 15 17 21 16 18 22 15 24 25 18 26 27 5 17 21 5 17 21 5 17 21 7 24 25 7 24 25 7 24 25 6 18 22 6 18 22 6 18 22 3 20 23 3 20 23 3 20 23 8 26 27 8 26 27 8 26 27 53.1747 -54.2121 -179.9946 175.389 -77.515 48.7618 -173.8453 78.4362 -48.0547 53.1792 -54.2153 179.9991 175.3783 -77.5196 48.7632 -173.8297 78.4491 -48.0424 93.769 -22.6161 -146.471 2.1059 124.0175 -118.1041 -84.0192 30.6963 156.4405 177.2 65.114 -58.302 65.4675 178.0412 -59.2685 -179.9985 -57.5246 60.6501 179.9936 -59.5944 59.485 -81.9984 33.75 155.4493 160.3335 -83.9181 37.7813 37.9787 153.7271 -84.5735 177.5816 55.4853 -63.3387 -62.2037 175.7 56.876 59.5246 -62.5716 178.6044 -156.8741 86.7861 -36.0752 84.7344 -31.6054 -154.4667 -36.2318 -152.5716 84.5671 -96.6718 144.8939 20.2348 19.2458 -99.1884 136.1525 143.3992 24.9649 -99.6941 61.3254 -57.6798 -178.5357 179.5301 60.5249 -60.331 -54.6403 -173.6455 65.4986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 10033 LenP2D= 30877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.44D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 76 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00233 0.00500 0.00594 0.00646 0.00816 0.00869 0.01098 0.01197 0.01478 0.01509 0.01852 0.02627 0.03529 0.03826 0.04315 0.05282 0.05522 0.05771 0.05879 0.05955 0.06222 0.06450 0.06564 0.06803 0.07355 0.07949 0.08237 0.08779 0.08873 0.10046 0.10533 0.10997 0.11459 0.11956 0.12148 0.12287 0.13049 0.13313 0.13604 0.14350 0.15158 0.15331 0.15645 0.15895 0.16222 0.16378 0.16810 0.17178 0.17757 0.18447 0.18958 0.19592 0.21811 0.22081 0.24562 0.24993 0.25562 0.26659 0.28372 0.29417 0.29485 0.30909 0.31773 0.33534 0.34154 0.34235 0.34319 0.34340 0.34540 0.34573 0.34719 0.37111 0.38631 0.39213 0.40198 0.40466 0.41308 0.42864 0.43422 0.45796 0.47104 0.48134 0.49115 0.49914 0.51446 0.51648 0.52491 0.53015 0.53407 0.53572 0.55616 0.70437 0.76477 1.11824 1.24760 RFO step: Lambda=-2.16338335D-07. 1 2 3 0.00103176 0.00000442 0.00000000 0.00000407 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31927 3.21704 3.20590 3.00460 3.29867 3.19722 3.30741 2.97630 2.78006 2.85075 2.76592 1.89212 2.74239 1.88213 2.80331 1.87069 2.80731 2.79195 1.87293 1.93282 1.92211 1.87295 2.96255 2.90570 2.92035 2.09248 2.90629 2.08553 2.90479 2.08304 2.08056 2.08555 2.08452 2.08630 1.76961 1.82876 1.94565 1.77633 2.02742 2.07972 1.83714 1.78651 1.98215 1.78306 2.03055 2.01535 1.92877 1.87931 1.87442 1.91852 2.08060 2.13395 1.98720 1.93569 1.94736 1.97760 1.89392 1.83919 1.90814 1.92001 1.90176 1.99777 1.96975 1.88870 1.94659 1.76735 1.91829 1.96657 1.88614 1.85487 1.95937 1.81880 1.95578 1.97981 1.80402 1.91030 1.85786 1.99291 1.94533 1.94313 1.92310 1.82851 1.93495 1.90966 1.93874 1.92582 1.93525 1.94095 1.81512 1.93077 1.91546 1.92317 2.15828 0.31568 -1.95656 2.29137 -2.10810 0.17945 -1.05588 -2.89350 1.13466 1.38183 -0.47623 -2.66076 -0.74515 1.11545 -2.95642 -2.02834 2.35531 0.13418 1.86666 -0.18927 -2.34437 -0.23819 1.89177 -2.28945 -1.10781 0.89594 3.09920 -1.19252 -3.13356 0.97703 1.49624 -2.84334 -0.66942 1.19551 -3.03532 -0.95796 -1.46570 0.69039 2.75988 -1.48137 0.53372 2.61684 2.76356 -1.50454 0.57858 0.61564 2.63073 -1.56934 2.72255 0.72106 -1.40937 -1.49336 2.78834 0.65790 0.66436 -1.33712 2.81563 -2.92257 1.39275 -0.75476 1.28631 -0.68156 -2.82906 -0.76194 -2.72980 1.40588 -1.41413 2.79542 0.57481 0.57608 -1.49755 2.56502 2.70782 0.63419 -1.58642 1.13827 -1.02365 3.13376 -3.13260 0.98866 -1.13711 -0.91086 -3.07278 1.08463 0.00006 -0.00006 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00008 0.00003 0.00002 -0.00008 -0.00004 0.00003 0.00003 0.00005 0.00000 0.00004 -0.00005 0.00000 -0.00008 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00011 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00002 0.00000 -0.00004 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00010 -0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00004 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00005 -0.00028 0.00006 0.00000 0.00011 0.00012 0.00006 -0.00002 0.00008 0.00010 -0.00009 -0.00007 -0.00004 -0.00001 0.00004 0.00000 0.00010 -0.00016 -0.00001 -0.00019 0.00016 -0.00003 0.00006 -0.00003 -0.00008 0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00001 -0.00054 0.00023 0.00024 0.00034 -0.00014 -0.00017 0.00006 0.00003 0.00003 -0.00007 -0.00018 0.00014 0.00002 0.00010 -0.00001 -0.00002 0.00006 0.00020 0.00014 0.00003 0.00011 0.00016 -0.00005 0.00002 0.00003 0.00013 -0.00011 -0.00001 0.00001 0.00008 0.00004 0.00008 -0.00010 -0.00010 -0.00009 0.00001 0.00003 0.00007 -0.00003 0.00001 -0.00010 -0.00002 -0.00009 0.00004 0.00005 0.00009 -0.00012 0.00009 0.00002 0.00015 -0.00007 -0.00006 0.00013 0.00011 -0.00002 -0.00001 -0.00002 -0.00019 0.00068 0.00042 0.00030 0.00472 0.00490 0.00487 0.00005 0.00045 0.00046 -0.00036 -0.00031 -0.00052 0.00082 0.00084 0.00085 0.00119 0.00114 0.00133 0.00091 0.00077 0.00076 -0.00065 -0.00067 -0.00063 -0.00006 0.00000 0.00000 0.00034 0.00019 0.00024 0.00043 0.00047 0.00051 -0.00006 0.00010 0.00010 0.00037 0.00053 0.00035 -0.00069 -0.00055 -0.00067 -0.00071 -0.00057 -0.00069 -0.00065 -0.00051 -0.00063 0.00027 0.00014 0.00016 0.00016 0.00003 0.00005 0.00023 0.00011 0.00012 0.00019 0.00019 0.00015 0.00011 0.00011 0.00007 0.00023 0.00023 0.00019 0.00037 0.00044 0.00023 0.00030 0.00037 0.00016 0.00032 0.00039 0.00018 -0.00054 -0.00077 -0.00051 -0.00066 -0.00088 -0.00062 -0.00047 -0.00069 -0.00043 0.00005 -0.00008 0.00013 0.00003 0.00004 0.00004 0.00002 -0.00006 0.00006 0.00009 -0.00017 -0.00004 0.00005 0.00003 0.00012 -0.00001 0.00004 -0.00016 -0.00001 -0.00014 -0.00001 -0.00001 0.00004 -0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00019 0.00006 0.00003 0.00010 0.00006 -0.00007 0.00000 -0.00019 0.00009 0.00015 0.00001 -0.00008 0.00004 0.00002 0.00000 -0.00008 -0.00001 0.00012 0.00011 -0.00002 0.00008 -0.00008 -0.00007 0.00001 0.00000 0.00013 0.00002 -0.00010 0.00000 0.00017 -0.00005 0.00000 -0.00005 -0.00006 -0.00019 -0.00006 -0.00007 0.00018 0.00011 0.00003 -0.00006 0.00010 -0.00007 0.00006 -0.00001 -0.00002 0.00005 -0.00013 0.00001 0.00005 0.00004 -0.00002 0.00013 0.00003 0.00001 -0.00007 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0.00001 0.00004 -0.00073 0.00028 0.00027 0.00044 -0.00008 -0.00023 0.00005 -0.00016 0.00012 0.00008 -0.00016 0.00006 0.00007 0.00013 -0.00002 -0.00010 0.00006 0.00033 0.00025 0.00001 0.00019 0.00008 -0.00012 0.00003 0.00003 0.00026 -0.00009 -0.00011 0.00000 0.00025 -0.00001 0.00008 -0.00015 -0.00016 -0.00027 -0.00006 -0.00004 0.00025 0.00008 0.00004 -0.00016 0.00007 -0.00016 0.00010 0.00004 0.00007 -0.00007 -0.00004 0.00003 0.00020 -0.00004 -0.00008 0.00026 0.00014 -0.00001 -0.00008 -0.00005 -0.00026 0.00100 0.00069 0.00059 0.00814 0.00835 0.00836 -0.00042 0.00014 0.00002 -0.00022 -0.00027 -0.00031 -0.00020 -0.00032 -0.00029 0.00056 0.00053 0.00064 0.00097 0.00071 0.00081 -0.00044 -0.00038 -0.00035 -0.00011 0.00001 -0.00002 0.00045 0.00021 0.00025 0.00111 0.00124 0.00123 -0.00019 -0.00001 -0.00011 0.00062 0.00080 0.00056 -0.00100 -0.00067 -0.00088 -0.00101 -0.00067 -0.00089 -0.00101 -0.00068 -0.00089 0.00026 0.00023 0.00022 0.00008 0.00005 0.00004 0.00027 0.00024 0.00023 0.00038 0.00044 0.00019 0.00023 0.00029 0.00004 0.00044 0.00050 0.00024 0.00029 0.00025 0.00004 0.00007 0.00003 -0.00019 0.00035 0.00031 0.00010 -0.00034 -0.00065 -0.00024 -0.00043 -0.00074 -0.00032 -0.00023 -0.00054 -0.00012 3.31927 3.21669 3.20609 3.00462 3.29883 3.19737 3.30749 2.97621 2.78020 2.85094 2.76566 1.89201 2.74240 1.88215 2.80347 1.87068 2.80746 2.79163 1.87292 1.93250 1.92226 1.87291 2.96265 2.90564 2.92022 2.09250 2.90622 2.08553 2.90482 2.08303 2.08058 2.08558 2.08454 2.08634 1.76887 1.82905 1.94593 1.77677 2.02733 2.07948 1.83719 1.78636 1.98227 1.78314 2.03039 2.01541 1.92883 1.87943 1.87441 1.91841 2.08066 2.13428 1.98745 1.93570 1.94755 1.97768 1.89380 1.83922 1.90817 1.92026 1.90168 1.99766 1.96976 1.88895 1.94658 1.76743 1.91814 1.96640 1.88587 1.85481 1.95933 1.81905 1.95585 1.97986 1.80387 1.91038 1.85769 1.99301 1.94537 1.94320 1.92303 1.82847 1.93498 1.90986 1.93870 1.92574 1.93551 1.94109 1.81511 1.93069 1.91541 1.92291 2.15928 0.31636 -1.95598 2.29951 -2.09974 0.18780 -1.05631 -2.89336 1.13468 1.38162 -0.47650 -2.66106 -0.74535 1.11512 -2.95671 -2.02777 2.35584 0.13482 1.86763 -0.18856 -2.34356 -0.23864 1.89139 -2.28980 -1.10791 0.89595 3.09918 -1.19207 -3.13335 0.97727 1.49735 -2.84210 -0.66819 1.19532 -3.03533 -0.95807 -1.46508 0.69120 2.76044 -1.48237 0.53305 2.61596 2.76255 -1.50521 0.57769 0.61463 2.63006 -1.57023 2.72281 0.72129 -1.40916 -1.49328 2.78839 0.65794 0.66463 -1.33688 2.81585 -2.92219 1.39319 -0.75457 1.28654 -0.68126 -2.82902 -0.76150 -2.72931 1.40612 -1.41384 2.79568 0.57485 0.57615 -1.49752 2.56484 2.70817 0.63450 -1.58633 1.13793 -1.02430 3.13352 -3.13303 0.98793 -1.13743 -0.91109 -3.07332 1.08451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000026 0.006350 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.993136e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 7 9 10 13 8 11 12 14 15 18 15 28 16 29 17 30 19 20 31 32 33 34 16 19 17 21 18 22 20 23 24 25 26 27 1.7565 1.7024 1.6965 1.59 1.7456 1.6919 1.7502 1.575 1.4711 1.5086 1.4637 1.0013 1.4512 0.996 1.4834 0.9899 1.4856 1.4774 0.9911 1.0228 1.0171 0.9911 1.5677 1.5376 1.5454 1.1073 1.5379 1.1036 1.5371 1.1023 1.101 1.1036 1.1031 1.104 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 7 7 9 9 10 8 8 8 11 11 12 15 15 16 17 1 2 1 1 2 2 3 3 3 4 4 16 5 5 5 15 15 17 6 6 6 16 16 18 3 3 3 17 17 20 7 7 7 15 15 24 8 8 8 18 18 26 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 10 11 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 13 10 13 13 11 12 14 12 14 14 18 28 29 30 19 20 31 32 33 34 4 16 19 16 19 19 15 17 21 17 21 21 16 18 22 18 22 22 17 20 23 20 23 23 15 24 25 24 25 25 18 26 27 26 27 27 101.3911 104.7803 111.4777 101.7763 116.1625 119.159 105.2602 102.3596 113.569 102.1618 116.3421 115.471 110.5101 107.6764 107.3966 109.923 119.2094 122.2664 113.8583 110.907 111.5753 113.3082 108.5138 105.3777 109.3286 110.0083 108.9631 114.464 112.8584 108.2146 111.5313 101.2619 109.9099 112.676 108.068 106.2762 112.2635 104.2098 112.0578 113.435 103.363 109.4523 106.4473 114.1855 111.459 111.3332 110.1856 104.7658 110.8646 109.4154 111.0816 110.3413 110.8818 111.2085 103.999 110.6251 109.7477 110.1896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 9 10 13 7 10 13 7 9 13 11 12 14 8 12 14 8 11 14 18 18 18 15 15 15 28 28 28 29 29 29 30 30 30 1 1 1 2 2 2 3 3 3 4 4 4 19 19 19 3 3 3 4 4 4 16 16 16 5 5 5 15 15 15 21 21 21 6 6 6 16 16 16 22 22 22 3 3 3 17 17 17 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 9 9 9 10 10 10 8 8 8 11 11 11 12 12 12 15 15 15 18 18 18 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 19 19 19 31 31 31 32 32 32 20 20 20 33 33 33 34 34 34 4 16 19 17 20 23 3 16 19 15 17 21 16 18 22 15 24 25 18 26 27 5 17 21 5 17 21 5 17 21 7 24 25 7 24 25 7 24 25 6 18 22 6 18 22 6 18 22 3 20 23 3 20 23 3 20 23 8 26 27 8 26 27 8 26 123.6605 18.0871 -112.1028 131.2859 -120.7851 10.2816 -60.4977 -165.7851 65.0113 79.1733 -27.2861 -152.4502 -42.6938 63.9104 -169.3906 -116.2151 134.9492 7.6882 106.9516 -10.8444 -134.3226 -13.6475 108.3907 -131.1757 -63.4726 51.3338 177.5712 -68.3265 -179.5396 55.9794 85.7282 -162.9112 -38.3549 68.4976 -173.9109 -54.8872 -83.9782 39.5567 158.1295 -84.8761 30.5801 149.9338 158.3402 -86.2036 33.15 35.2736 150.7299 -89.9165 155.9906 41.3138 -80.7512 -85.5633 159.7599 37.6949 38.0652 -76.6115 161.3235 -167.451 79.7985 -43.2443 73.7001 -39.0503 -162.0932 -43.6558 -156.4062 80.5509 -81.0236 160.1659 32.9343 33.007 -85.8034 146.9649 155.1467 36.3362 -90.8954 65.2181 -58.6511 179.5513 -179.4846 56.6462 -65.1514 -52.1882 -176.0574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 326.00452199999995 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.310963 0.000000 5.017167 4.293609 0.000000 4.332197 6.631521 2.348733 0.000000 4.395755 5.491864 3.021117 3.638932 0.000000 6.563874 6.213070 3.165997 2.910994 3.586244 0.000000 1.618859 7.323612 3.642628 2.817334 3.185407 4.949563 0.000000 7.275782 1.618959 2.781959 5.081562 4.463277 4.735720 6.112944 0.000000 1.617115 7.697158 5.182293 5.199564 4.206005 7.067254 2.545284 6.932648 0.000000 1.617250 8.449292 5.199363 4.561025 5.451840 7.190980 2.530944 7.419082 2.536388 0.000000 7.670282 1.617163 4.547602 6.823661 4.955174 6.608672 6.884804 2.545392 6.797488 7.962335 0.000000 9.376504 1.617044 5.158870 7.376568 5.943279 6.295267 8.263261 2.530931 8.785793 9.695785 2.536370 0.000000 1.500737 9.686896 6.262828 5.202586 5.258401 7.300103 2.631640 8.620143 2.634857 2.630079 9.006635 10.661821 0.000000 9.092940 1.500820 5.159498 7.463567 6.780782 7.339689 8.211859 2.631697 8.483495 8.987219 2.634899 2.630022 10.536636 0.000000 3.922273 5.559734 1.437007 1.429982 2.447203 2.999072 2.390467 4.118950 4.365163 4.349995 5.542659 6.354651 5.013447 6.505168 0.000000 4.478526 5.762317 2.362305 2.397469 1.421335 2.393561 2.952475 4.426475 4.756874 5.339264 5.602920 6.222105 5.317630 6.959122 1.530254 0.000000 5.933909 5.150937 2.389862 2.984240 2.382426 1.425360 4.382168 3.766151 6.144687 6.642017 5.328307 5.322564 6.820328 6.389449 2.374393 1.517543 0.000000 6.129561 3.921308 1.440400 3.111424 3.032982 2.410942 4.660931 2.389568 6.211772 6.520928 4.364160 4.348875 7.262860 5.012663 2.349371 2.393682 1.527774 0.000000 2.611127 6.012808 2.409364 2.409129 2.843429 4.490030 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4.846652 4.790033 4.849370 6.411213 2.406705 1.545383 0.000000 5.670586 3.541426 1.508552 3.337625 3.007136 2.417583 4.637261 2.482867 7.154677 5.713180 3.482724 3.797057 5.849189 4.991929 2.448502 2.433169 1.537942 0.000000 2.799802 4.367860 2.454790 2.443211 2.890348 4.437177 1.485567 4.744971 3.847660 2.970036 3.817067 3.449726 3.834025 5.823336 1.537628 2.611239 3.773360 3.641386 0.000000 6.428046 2.825509 2.486569 4.616280 3.075404 3.798007 5.082568 1.477438 7.743893 6.716513 3.512416 3.024765 6.653165 4.105372 3.419114 3.223437 2.581695 1.537148 4.167162 0.000000 3.144879 6.132695 3.332263 2.561002 2.124057 2.619952 2.938132 5.556021 4.768905 3.796669 5.860913 5.448028 2.645289 7.691355 2.205933 1.107294 2.221194 3.402930 3.114956 4.293174 0.000000 5.754766 5.424312 3.359250 4.139749 2.591724 2.158493 5.003991 4.153994 7.317794 6.232855 5.629157 5.243457 5.332884 6.816886 3.396742 2.210689 1.103612 2.221099 4.626076 2.738328 2.728252 0.000000 6.485734 3.878170 2.105331 3.764333 4.081299 2.486622 5.583953 2.701295 8.009363 6.310066 3.642489 4.541725 6.651708 5.180707 3.223613 3.355376 2.195610 1.102298 4.492362 2.193330 4.194494 2.788400 0.000000 3.689421 3.586020 2.560202 3.369312 2.810692 4.929198 2.062230 4.133587 4.524878 4.030465 3.378023 2.422309 4.659941 4.970248 2.168400 2.990860 3.996416 3.597785 1.100984 3.708547 3.725711 4.717691 4.513572 0.000000 3.013268 4.655711 2.896868 2.555363 3.985142 5.010585 2.143070 5.283540 3.827906 2.635905 3.759402 3.929664 4.310254 6.014866 2.191592 3.543571 4.581233 4.301379 1.103625 4.933713 3.943149 5.529658 4.984374 1.809668 0.000000 5.898255 2.963547 2.730717 4.655884 2.357775 4.223850 4.420213 2.139805 7.088854 6.415511 3.789754 2.503476 6.150086 4.260260 3.277790 2.953187 2.823738 2.184987 3.708804 1.103081 4.016331 2.927310 3.106234 3.104620 4.600325 0.000000 7.235996 3.663880 3.446666 5.420367 3.599614 4.038690 5.959513 2.047156 8.600634 7.602949 4.485497 3.953150 7.268571 4.713766 4.307104 3.810318 2.876749 2.174508 5.168431 1.104024 4.782697 2.629652 2.545296 4.739960 5.982382 1.810047 0.000000 3.988439 5.813408 2.581049 1.001264 3.990961 2.051165 3.978420 5.390753 5.605378 3.429503 4.913192 5.740145 4.133135 7.339654 2.008683 2.575441 2.714252 3.137556 3.307214 4.582308 2.583026 3.737619 3.361327 4.127777 3.518446 4.799602 5.234482 0.000000 3.384913 5.281752 3.640615 3.895775 0.995978 4.421272 2.147226 5.040432 4.463674 4.534595 5.483425 4.048305 3.431224 6.696270 2.745196 1.990546 3.290963 3.835891 2.632103 3.908404 2.348292 3.536745 4.915987 2.597650 3.710920 3.078172 4.518803 4.332512 0.000000 5.508394 6.785343 3.892171 3.445183 4.028899 0.989928 5.422503 5.707328 7.206100 5.562877 6.417571 6.757326 4.912801 8.264211 3.612123 2.848026 2.044841 3.277635 5.077260 4.522601 2.680027 2.330481 3.378329 5.620986 5.697362 4.863160 4.617140 2.629698 4.704937 0.000000 2.290266 8.970990 6.951198 5.492024 5.812243 7.535357 3.442304 9.323447 0.991111 3.334786 8.455530 7.680179 2.859504 10.317695 5.553764 5.724304 7.228044 7.868901 4.724362 8.458820 5.191479 7.801716 8.736371 5.389289 4.784880 7.774957 9.254065 6.240382 4.959061 7.623684 0.000000 2.272138 6.596107 3.811510 1.679006 4.622083 4.362777 2.914977 6.746769 3.546881 1.022806 5.555443 6.064864 3.124699 8.072497 2.653830 3.598230 4.584457 4.925348 2.733940 6.059981 3.342194 5.557290 5.424208 3.828853 2.455146 5.901806 6.923344 2.456560 4.411308 4.759484 4.249041 0.000000 5.765350 2.272157 1.686094 3.553266 4.468839 4.509826 4.590137 2.786861 6.873374 5.345541 1.017137 2.885483 6.619401 3.627029 2.852571 4.025682 3.997516 2.744648 3.123744 3.147620 4.944488 4.874121 2.965298 2.908975 3.130943 3.447338 4.164306 3.897354 4.841723 5.475237 7.788361 4.671262 0.000000 6.697099 2.327718 4.307188 6.148158 4.503544 6.887672 4.960765 3.381935 7.273976 7.115005 3.454732 0.991124 7.538572 2.869803 4.810741 5.245122 5.652942 4.712150 4.196597 3.767811 6.227240 6.005963 5.458012 3.110101 4.652705 3.149210 4.566923 6.694348 4.565095 7.650028 8.084633 6.879144 3.808952 0.000000 0.4922836 0.1700907 0.1483292 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 10532 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.07D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1819.77044034618 -1819.57986496498 0.190575381201 -1820.29221277477 -0.712347809791 -1820.44532820794 -0.153115433173 -1820.64763600423 -0.202307796290 -1820.65306101490 -0.005425010661 -1820.65454147864 -0.001480463742 -1820.65462763026 -0.000086151625 -1820.65463944356 -0.000011813299 -1820.65477834400 -0.000138900441 -1820.65477681138 0.000001532621 -1820.65477898402 -0.000002172635 -1820.65477901190 -0.000000027886 -1820.65477906364 -0.000000051738 -1820.65477906481 -0.000000001173 -1820.65477906487 -0.000000000053 -1820.65477906493 -0.000000000062 -1820.65477906 17 1.816333747808e+03 -8.579622578233e+03 2.804200078794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 498073600 MDV= 51152452 LenX= 51152452 LenY= 51092475 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06106438e+00 2.25460047e-01 -3.15033422e+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 31 32 33 34 15 15 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000848338 -0.014684064 -0.000274798 -0.005649365 -0.001054649 0.016240402 -0.006399325 0.022014160 0.010475486 -0.019161073 0.014054969 0.013470988 -0.000068827 0.032076128 -0.005022270 0.003750653 -0.021472700 0.027661639 0.001110233 -0.028994430 -0.009812525 -0.009915371 -0.010828817 0.027013603 0.032464447 0.040015304 -0.032967077 0.002443796 0.021870110 0.056345571 -0.032193132 0.028395317 -0.043434533 0.035901495 -0.039533109 -0.033634613 -0.074937221 -0.024673403 -0.031095718 0.035959283 0.045346958 0.060207292 -0.015871257 0.000947448 -0.004518637 -0.003850634 -0.004393097 -0.011195703 0.010729948 0.002498303 -0.001829607 0.019502255 0.001767007 0.002329593 0.032154829 0.005706834 0.019478244 -0.017813510 -0.020119279 -0.021686795 -0.007288205 -0.007020683 0.004136108 0.003409173 0.005638605 -0.011106184 0.004232224 -0.006950005 0.001179937 0.005782816 -0.000201885 -0.005582445 0.002993719 -0.000904120 0.008287717 -0.007152411 0.001116469 -0.006221545 0.005967286 -0.006699972 -0.004789780 0.009386564 -0.019928016 -0.000019671 0.001019289 -0.002732562 -0.016203349 -0.007604690 -0.014751530 -0.007462059 0.000994143 0.002145500 -0.004773558 -0.002273106 -0.000160745 0.005276403 -0.003180891 0.004688697 -0.000778909 0.004708526 -0.003178743 0.000306793 0.074937221 0.020010219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1820.76695840597 -1820.76701019970 -0.000051793726 -1820.76700680532 0.000003394377 -1820.76701139357 -0.000004588255 -1820.76701131556 0.000000078019 -1820.76701146377 -0.000000148214 -1820.76701146640 -0.000000002629 -1820.76701146643 -0.000000000033 -1820.76701146649 -0.000000000055 -1820.76701146649 -0.000000000004 -1820.76701147 10 1.813797964227e+03 -8.768763024609e+03 2.899405112797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 498073600 MDV= 51152452 LenX= 51152452 LenY= 51092475 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.548647 -76.532791 -18.834016 -18.830965 -18.827600 -18.827162 -18.822305 -18.810862 -18.808253 -18.806538 -18.800295 -18.791361 -18.772615 -18.758525 -10.062407 -10.016925 -10.005351 -10.003862 -9.992807 -9.983293 -6.517082 -6.501196 -4.733563 -4.733376 -4.732834 -4.717726 -4.717367 -4.717093 -1.038749 -1.014092 -0.998301 -0.992260 -0.976748 -0.972151 -0.962373 -0.952687 -0.946573 -0.940654 -0.903970 -0.893903 -0.765832 -0.743891 -0.695694 -0.645878 -0.614121 -0.596762 -0.580588 -0.577445 -0.551573 -0.530166 -0.510927 -0.506748 -0.498350 -0.494582 -0.489370 -0.478326 -0.474429 -0.442197 -0.430806 -0.422609 -0.416413 -0.408603 -0.402896 -0.397454 -0.393102 -0.381181 -0.375515 -0.354702 -0.346363 -0.344694 -0.341373 -0.334274 -0.329468 -0.324100 -0.316058 -0.309897 -0.302808 -0.299166 -0.295595 -0.291542 -0.288850 -0.277203 -0.267818 -0.265081 -0.262894 -0.259092 -0.254010 -0.250148 -0.083922 -0.073200 -0.035119 -0.019503 -0.008469 -0.002394 0.008204 0.021922 0.025611 0.036891 0.037184 0.048009 0.051091 0.062663 0.071921 0.079390 0.083382 0.091556 0.092988 0.095465 0.110690 0.120649 0.126208 0.127112 0.135332 0.145991 0.154980 0.158313 0.170067 0.179247 0.188096 0.200097 0.212261 0.219125 0.267778 0.278676 0.293896 0.301353 0.309195 0.316971 0.321760 0.333767 0.338571 0.351931 0.357695 0.374281 0.384210 0.392971 0.397791 0.403025 0.408557 0.423001 0.438651 0.446771 0.461796 0.477524 0.486102 0.499985 0.512604 0.527290 0.566817 0.582920 0.585559 0.593699 0.595238 0.606451 0.621042 0.633803 0.641384 0.642979 0.663640 0.665955 0.677486 0.705408 0.718811 0.729547 0.748365 0.752783 0.766494 0.780879 0.788880 0.792185 0.807212 0.811450 0.821648 0.831106 0.844719 0.855374 0.865218 0.883248 0.888038 0.900539 0.905809 0.922271 0.933630 0.951759 0.962806 0.974564 0.990471 1.003323 1.020914 1.021990 1.037386 1.054992 1.080958 1.102062 1.120575 1.146879 1.176510 1.197243 1.205273 1.225155 1.240982 1.280111 1.293537 1.338097 1.392108 1.418775 1.463043 1.527629 1.552108 1.570949 1.649064 1.695311 1.750317 1.772451 1.781006 1.846540 4.570167 4.572061 4.601571 4.640944 4.654802 4.698705 6.117512 6.130329 22.352458 22.460881 22.525178 22.551255 22.582615 22.589554 41.374413 41.386129 41.404172 41.427811 41.439782 41.458043 41.473613 41.487968 41.502560 41.524373 41.535337 41.563044 166.456468 166.468500 106.133772 106.133776 29.116741 29.118329 29.116882 29.117905 29.117403 29.118457 29.117680 29.116510 29.117505 29.116510 29.118975 29.118732 15.961261 15.958091 15.957802 15.957426 15.957071 15.958083 15.610401 15.610473 14.676988 14.678777 14.674372 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0.335300 0.282158 0.289555 0.232625 0.401295 0.399685 0.372637 0.405347 0.434425 0.435950 0.403422 0.00000 -1.75115186e+00 -2.14987989e+00 -1.08977422e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4510 -5.4644 -2.7699 7.5726 -169.2008 -122.0763 -133.0265 -8.1555 -8.6029 -10.6039 -27.7663 19.3582 8.4081 -8.1555 -8.6029 -10.6039 -292.6686 -148.1002 45.5307 -29.2152 -49.2303 -48.4738 -20.7923 -9.9962 -3.0634 8.2977 -7178.9695 -1688.2628 -834.2124 -438.9322 -173.1845 209.6501 61.0111 -250.1224 6.4447 -1374.3780 -1094.5593 -446.3294 -216.9221 -121.2845 20.8173 0 -1820.7670115 4.625E-9 4.093E-5 -20.6435567,14.3923538,6.2512029,-6.0634103,-6.3960089,-7.8837693 C01 [X(C6H14O12P2)] -1.7511519 -2.1498799 -1.0897742 @ -0.000059473 0.000026715 -0.000010078 0.000154259 0.000008424 0.000001031 -0.000027516 -0.000014541 0.000048603 0.000064619 0.000013995 -0.000047080 -0.000019493 -0.000018661 -0.000029071 -0.000053142 0.000015655 0.000065763 0.000039505 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0.000007511 0.000001496 0.000020452 326.00452199999995 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000172313 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C6H14O12P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.00452199999995 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10109.inp" -scrdir="/scratch/" chk=000172313-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 000172313 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 31 31 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 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 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| 0.000333 0.000092 0.045062 0.008538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.359576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2234.7929249872 244 560 244 88 88 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 34 34 34 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 0 0 326.00452199999995 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.148881 0.000000 4.762613 3.246206 0.000000 3.238801 5.493478 2.382021 0.000000 4.025216 4.866763 3.133652 3.745263 0.000000 5.312845 5.883195 2.971629 2.847452 3.705611 0.000000 1.756480 5.608128 3.720866 3.153034 2.845912 5.019154 0.000000 7.322457 1.745582 2.977896 5.348010 4.341454 4.873375 5.883960 0.000000 1.702385 8.085983 6.138154 4.776279 5.290961 7.002040 2.676658 8.520208 0.000000 1.696489 7.129554 4.570993 2.623667 4.948445 5.237155 2.735635 7.412290 2.637242 0.000000 6.549090 1.691895 2.633796 4.543541 5.141070 5.448970 5.257813 2.732071 7.516541 6.156340 0.000000 6.087768 1.750204 3.320533 5.227289 3.885653 5.961698 4.395398 2.723627 6.840720 6.393659 2.678320 0.000000 1.589964 7.937948 5.305527 3.714455 3.954750 5.003155 2.767358 7.781311 2.795173 2.834528 7.484560 6.908890 0.000000 8.609520 1.574988 4.793397 7.023678 6.310678 7.361167 7.025777 2.779614 9.420443 8.570557 2.776315 2.813314 9.457527 0.000000 3.326738 4.378697 1.471145 1.463659 2.516204 2.911940 2.479440 4.227310 4.791764 3.315449 3.784513 3.905852 3.848851 5.944504 0.000000 3.608306 5.054295 2.417683 2.484000 1.451212 2.451699 2.852112 4.461375 5.160428 4.142443 4.896102 4.434508 3.503480 6.605920 1.567715 0.000000 5.058146 4.924618 2.390276 3.087233 2.428219 1.483445 4.334650 3.873458 6.659756 5.326384 4.846652 4.790033 4.849370 6.411214 2.406704 1.545383 0.000000 5.670586 3.541427 1.508553 3.337625 3.007136 2.417583 4.637261 2.482867 7.154677 5.713180 3.482725 3.797057 5.849189 4.991929 2.448502 2.433169 1.537942 0.000000 2.799802 4.367861 2.454790 2.443211 2.890348 4.437178 1.485566 4.744971 3.847660 2.970036 3.817067 3.449726 3.834025 5.823337 1.537629 2.611239 3.773360 3.641386 0.000000 6.428046 2.825509 2.486568 4.616280 3.075404 3.798007 5.082568 1.477438 7.743894 6.716513 3.512416 3.024765 6.653165 4.105372 3.419114 3.223437 2.581695 1.537147 4.167163 0.000000 3.144879 6.132696 3.332263 2.561001 2.124058 2.619952 2.938132 5.556020 4.768905 3.796669 5.860913 5.448027 2.645290 7.691355 2.205932 1.107294 2.221194 3.402930 3.114956 4.293174 0.000000 5.754766 5.424313 3.359250 4.139749 2.591724 2.158493 5.003991 4.153995 7.317795 6.232855 5.629158 5.243457 5.332885 6.816886 3.396742 2.210689 1.103613 2.221099 4.626077 2.738328 2.728252 0.000000 6.485734 3.878171 2.105332 3.764333 4.081299 2.486622 5.583953 2.701294 8.009364 6.310067 3.642490 4.541725 6.651708 5.180708 3.223613 3.355376 2.195610 1.102298 4.492363 2.193329 4.194494 2.788400 0.000000 3.689420 3.586021 2.560202 3.369311 2.810692 4.929197 2.062230 4.133587 4.524878 4.030465 3.378023 2.422310 4.659941 4.970249 2.168400 2.990859 3.996416 3.597785 1.100984 3.708547 3.725711 4.717692 4.513573 0.000000 3.013268 4.655711 2.896868 2.555363 3.985142 5.010584 2.143071 5.283540 3.827907 2.635905 3.759402 3.929664 4.310254 6.014866 2.191593 3.543571 4.581233 4.301380 1.103624 4.933713 3.943149 5.529659 4.984374 1.809668 0.000000 5.898255 2.963548 2.730717 4.655884 2.357775 4.223850 4.420213 2.139805 7.088854 6.415512 3.789754 2.503476 6.150086 4.260260 3.277791 2.953187 2.823738 2.184987 3.708805 1.103082 4.016332 2.927311 3.106234 3.104621 4.600326 0.000000 7.235996 3.663880 3.446666 5.420367 3.599614 4.038690 5.959513 2.047157 8.600634 7.602949 4.485498 3.953150 7.268571 4.713767 4.307104 3.810318 2.876749 2.174507 5.168432 1.104025 4.782696 2.629652 2.545296 4.739960 5.982382 1.810047 0.000000 3.988438 5.813408 2.581050 1.001264 3.990961 2.051165 3.978420 5.390753 5.605378 3.429503 4.913193 5.740145 4.133135 7.339655 2.008683 2.575440 2.714251 3.137556 3.307215 4.582308 2.583025 3.737619 3.361327 4.127777 3.518446 4.799602 5.234482 0.000000 3.384912 5.281752 3.640616 3.895775 0.995979 4.421273 2.147225 5.040433 4.463674 4.534595 5.483426 4.048304 3.431224 6.696270 2.745197 1.990547 3.290964 3.835892 2.632103 3.908405 2.348293 3.536746 4.915987 2.597650 3.710920 3.078173 4.518803 4.332512 0.000000 5.508393 6.785344 3.892172 3.445183 4.028899 0.989929 5.422502 5.707328 7.206100 5.562877 6.417571 6.757326 4.912801 8.264212 3.612123 2.848026 2.044841 3.277635 5.077261 4.522602 2.680027 2.330482 3.378330 5.620986 5.697363 4.863161 4.617140 2.629698 4.704938 0.000000 2.290266 8.970990 6.951198 5.492024 5.812243 7.535357 3.442304 9.323447 0.991110 3.334786 8.455529 7.680178 2.859504 10.317695 5.553764 5.724304 7.228043 7.868901 4.724361 8.458820 5.191479 7.801717 8.736371 5.389289 4.784880 7.774957 9.254065 6.240382 4.959060 7.623684 0.000000 2.272138 6.596108 3.811511 1.679007 4.622084 4.362778 2.914977 6.746769 3.546881 1.022805 5.555443 6.064864 3.124699 8.072498 2.653830 3.598230 4.584457 4.925349 2.733940 6.059981 3.342195 5.557291 5.424209 3.828853 2.455146 5.901807 6.923345 2.456561 4.411308 4.759485 4.249040 0.000000 5.765350 2.272156 1.686094 3.553267 4.468839 4.509825 4.590137 2.786860 6.873374 5.345541 1.017137 2.885483 6.619401 3.627029 2.852572 4.025681 3.997515 2.744648 3.123745 3.147619 4.944487 4.874120 2.965298 2.908975 3.130943 3.447338 4.164306 3.897355 4.841723 5.475237 7.788361 4.671263 0.000000 6.697099 2.327718 4.307188 6.148158 4.503544 6.887672 4.960765 3.381935 7.273976 7.115005 3.454732 0.991124 7.538572 2.869802 4.810741 5.245122 5.652942 4.712150 4.196597 3.767811 6.227240 6.005964 5.458012 3.110101 4.652705 3.149211 4.566924 6.694348 4.565096 7.650028 8.084633 6.879144 3.808951 0.000000 C6H14O12P2 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 0 0 326.00452199999995 AuxInfo=1/0/N:20,19,18,17,16,15,6,5,4,11,12,14,9,10,13,8,7,3,2,1/E:(10,11)(13,14)/CRV:12.1,15.1,19.4,20.4/rA:34P4P4OOOOOOOOOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s1;s2;s2;s1;s2;s3s4;s5s15;s6s16;s3s17;s7s15;s8s18;s16;s17;s18;s19;s19;s20;s20;s4;s5;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4922836 0.1700907 0.1483292 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= 12246 NPrTT= 61186 LenC2= 10532 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.07D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1819.90387264726 -1819.36421171812 0.539660929140 -1820.09453891989 -0.730327201769 -1818.34396931841 1.750569601484 -1820.69601827567 -2.352048957266 -1820.75745353955 -0.061435263871 -1820.76558109010 -0.008127550550 -1820.76668325808 -0.001102167985 -1820.76709220312 -0.000408945044 -1820.76714611948 -0.000053916351 -1820.76715138640 -0.000005266927 -1820.76705883522 0.000092551184 -1820.76705707748 0.000001757733 -1820.76705962052 -0.000002543034 -1820.76705973094 -0.000000110422 -1820.76705993281 -0.000000201872 -1820.76705993602 -0.000000003206 -1820.76705993629 -0.000000000271 -1820.76705993625 0.000000000043 -1820.76705993635 -0.000000000099 -1820.76705994 20 1.813797667321e+03 -8.768762865811e+03 2.899405213566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.96D+02 3.40D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 7.95D+01 1.98D+00. 102 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.23D-01 7.64D-02. 102 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.38D-04 1.37D-03. 89 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.67D-08 1.20D-05. 12 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.67D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.25D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 512 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.303 4.538 146.254 -0.971 -2.285 119.940 281.522 20.791 261.908 -2.096 -13.154 234.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3852.600S 2017-09-24T11:59:13.000+02:00 -76.54863 -76.53280 -18.83402 -18.83098 -18.82761 -18.82714 -18.82229 -18.81089 -18.80827 -18.80653 -18.80028 -18.79137 -18.77259 -18.75853 -10.06241 -10.01693 -10.00535 -10.00387 -9.99281 -9.98329 -6.51707 -6.50120 -4.73355 -4.73337 -4.73282 -4.71773 -4.71737 -4.71710 -1.03875 -1.01408 -0.99831 -0.99227 -0.97675 -0.97215 -0.96237 -0.95269 -0.94658 -0.94065 -0.90396 -0.89391 -0.76583 -0.74389 -0.69569 -0.64588 -0.61412 -0.59677 -0.58059 -0.57745 -0.55158 -0.53018 -0.51093 -0.50675 -0.49834 -0.49458 -0.48936 -0.47833 -0.47443 -0.44220 -0.43080 -0.42261 -0.41641 -0.40860 -0.40290 -0.39746 -0.39310 -0.38118 -0.37551 -0.35470 -0.34636 -0.34470 -0.34137 -0.33428 -0.32946 -0.32411 -0.31604 -0.30990 -0.30281 -0.29916 -0.29559 -0.29155 -0.28885 -0.27720 -0.26781 -0.26508 -0.26288 -0.25909 -0.25401 -0.25015 -0.08391 -0.07321 -0.03513 -0.01951 -0.00841 -0.00240 0.00820 0.02192 0.02560 0.03688 0.03719 0.04798 0.05106 0.06266 0.07194 0.07939 0.08333 0.09156 0.09299 0.09547 0.11068 0.12065 0.12621 0.12712 0.13533 0.14599 0.15497 0.15832 0.17006 0.17925 0.18808 0.20009 0.21225 0.21912 0.26779 0.27865 0.29390 0.30135 0.30911 0.31694 0.32174 0.33377 0.33859 0.35193 0.35767 0.37427 0.38420 0.39298 0.39778 0.40301 0.40852 0.42296 0.43863 0.44674 0.46174 0.47751 0.48608 0.49993 0.51261 0.52723 0.56681 0.58291 0.58555 0.59373 0.59524 0.60645 0.62104 0.63380 0.64138 0.64298 0.66364 0.66595 0.67744 0.70542 0.71881 0.72956 0.74839 0.75276 0.76650 0.78088 0.78887 0.79218 0.80723 0.81145 0.82162 0.83111 0.84473 0.85537 0.86522 0.88324 0.88803 0.90054 0.90580 0.92228 0.93364 0.95176 0.96282 0.97456 0.99047 1.00332 1.02091 1.02200 1.03738 1.05499 1.08095 1.10206 1.12057 1.14689 1.17650 1.19723 1.20526 1.22514 1.24096 1.28010 1.29353 1.33808 1.39211 1.41879 1.46305 1.52762 1.55211 1.57093 1.64906 1.69532 1.75032 1.77238 1.78101 1.84646 4.57015 4.57205 4.60157 4.64095 4.65481 4.69870 6.11751 6.13034 22.35245 22.46088 22.52517 22.55125 22.58261 22.58955 41.37440 41.38615 41.40418 41.42780 41.43980 41.45803 41.47361 41.48797 41.50257 41.52437 41.53535 41.56303 166.45646 166.46851 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 33 34 P P O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H 1.354201 1.389461 -0.388079 -0.509578 -0.446758 -0.466002 -0.511774 -0.494661 -0.644708 -0.653877 -0.671454 -0.705699 -0.610336 -0.591697 0.318660 -0.225618 -0.204583 -0.025088 -0.455913 -0.332094 0.309563 0.282022 0.291425 0.335377 0.282170 0.289615 0.232620 0.401319 0.399681 0.372645 0.405330 0.434406 0.435976 0.403449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P P O O O O O O O O O O O O C C C C C C 1.354201 1.389461 -0.388079 -0.108259 -0.047077 -0.093358 -0.511774 -0.494661 -0.239378 -0.219472 -0.235478 -0.302250 -0.610336 -0.591697 0.318660 0.083945 0.077439 0.266337 0.161634 0.190141 0.00000 1.71439441e+00 2.10698373e+00 -1.22310557e+00 1.79302925e+02 4.53827465e+00 1.46254188e+02 -9.70686350e-01 -2.28459350e+00 1.19940120e+02 -7.9892 -0.0016 -0.0013 0.0011 1.5858 9.3872 27.9432 38.0186 45.3451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4744 38.0109 45.2937 48.2356 75.7870 83.4029 113.6217 131.7459 144.2688 146.7599 172.7348 189.2236 202.7853 209.1831 217.4678 234.3380 257.8464 271.8839 275.7136 293.8977 316.7592 320.9811 325.8379 331.3450 338.0776 355.0240 363.1880 377.1779 384.6828 410.8541 415.5227 448.1348 467.9750 537.4291 544.9119 572.4254 594.4868 614.1801 651.7590 661.6795 674.0292 718.6774 740.5472 761.4992 773.6283 786.2526 795.5063 825.6655 838.7908 879.1057 932.2138 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