Gaussian 09 GINC-KIMIK2104 CBGUSER 000122056 EM64L-G09RevD.01 27-Aug-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 385.06926999999985 0 1 AuxInfo=1/0/N:10,11,13,14,18,20,7,17,9,12,16,19,8,21,15,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1/rA:35IOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s2;s10s12;s11s12;s3s4s8;s2;s16;s16;s1s17;s18;s5s19s20;s7;s7;s8;s10;s11;s13;s14;s6;s6;s17;s18;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4528.inp" -scrdir="/scratch/" chk=000122056.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 000122056 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 35 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 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 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 R35 R36 1 2 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 20 20 19 12 16 15 34 15 21 35 8 29 30 8 9 22 23 15 24 10 11 13 25 14 26 13 14 27 28 17 18 19 31 20 32 21 21 33 2.0897 1.361 1.3848 1.3585 0.9809 1.2244 1.3634 0.9725 1.4611 1.0196 1.0198 1.5367 1.5114 1.0986 1.0991 1.519 1.0961 1.3848 1.3849 1.3948 1.0861 1.3948 1.0861 1.3949 1.3948 1.0868 1.0866 1.3831 1.3832 1.3949 1.0869 1.3948 1.0859 1.3949 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 21 8 8 29 8 8 8 9 9 22 6 6 6 7 7 15 7 7 10 9 9 13 9 9 14 2 2 13 10 10 12 11 11 12 3 3 4 2 2 17 16 16 19 16 16 20 1 1 17 18 18 21 5 5 19 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 34 35 29 30 30 9 22 23 22 23 23 7 15 24 15 24 24 10 11 11 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 4 8 8 17 18 18 19 31 31 20 32 32 17 21 21 21 33 33 19 20 20 117.6964 111.8858 109.3093 109.5556 109.8575 105.7605 112.8669 110.7621 110.3539 109.4278 107.7715 105.3441 109.7654 106.6176 107.511 112.0949 111.8571 108.7582 119.2907 119.2624 121.4469 119.2732 121.2965 119.4286 119.2743 121.2623 119.4632 119.9644 120.0456 119.9899 120.0092 118.3664 121.6082 120.0065 119.6731 120.3204 122.7707 112.3569 124.8522 119.1872 119.111 121.7018 119.1525 120.9437 119.8858 119.1529 120.9092 119.9379 118.4963 121.5099 119.9938 119.9971 119.103 120.8999 121.8386 118.1595 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 34 34 35 35 29 29 29 30 30 30 9 9 9 22 22 22 23 23 23 8 8 22 22 23 23 6 6 7 7 24 24 7 7 11 11 7 7 10 10 9 9 25 25 9 9 26 26 2 2 14 14 2 2 13 13 2 2 18 18 2 2 17 17 16 16 31 31 16 16 32 32 1 1 17 17 18 18 33 33 2 2 2 2 3 3 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 16 16 15 15 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 14 17 18 4 8 19 20 7 15 24 7 15 24 6 15 24 6 15 24 6 15 24 10 11 10 11 10 11 3 4 3 4 3 4 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 19 31 19 31 20 32 20 32 1 21 1 21 21 33 21 33 5 20 5 20 5 19 5 19 44.9968 -134.9461 44.9733 -135.01 -0.7707 -179.2028 179.9963 0.0097 61.1615 -177.2137 -60.7224 -54.608 67.0167 -176.4919 -159.7784 81.9372 -40.5277 77.1325 -41.1519 -163.6169 -39.1298 -157.4142 80.1209 -90.042 90.0018 33.7858 -146.1704 147.8462 -32.11 146.5707 -31.8228 -93.2945 88.312 30.9142 -147.4793 -179.9615 -0.433 -0.0063 179.5222 179.9627 -0.2147 0.0074 179.8301 0.0085 178.5692 -179.529 -0.9682 -0.0107 179.9135 -179.8366 0.0876 -179.9548 1.5323 -0.0118 -178.5248 179.9558 0.0321 0.013 -179.9108 -179.9698 1.5768 0.013 -178.4404 179.9691 0.0179 -0.0137 -179.9649 -179.9667 -0.0079 -1.4966 178.4622 0.0094 -179.9845 179.9611 -0.0328 -0.025 179.9614 -179.9826 0.0039 179.9823 -0.0047 -0.0239 179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 11781 NPrTT= 60153 LenC2= 10105 LenP2D= 32543. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 4.50D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00304 0.00374 0.00647 0.01602 0.01768 0.02128 0.02156 0.02156 0.02159 0.02160 0.02161 0.02172 0.02176 0.02187 0.02188 0.02200 0.02211 0.02220 0.02229 0.02239 0.02244 0.02261 0.02321 0.02389 0.02404 0.03364 0.03816 0.04059 0.04731 0.05211 0.05542 0.06437 0.09127 0.12913 0.14429 0.15365 0.15888 0.15936 0.16000 0.16001 0.16002 0.16010 0.16019 0.16068 0.16180 0.16287 0.17453 0.18252 0.21498 0.21935 0.22031 0.22461 0.23453 0.23476 0.24005 0.24224 0.24662 0.24894 0.25006 0.25061 0.25139 0.25552 0.27475 0.30841 0.31387 0.33780 0.33860 0.34143 0.34718 0.35175 0.35183 0.35210 0.35260 0.35282 0.35307 0.36275 0.39199 0.42156 0.42443 0.42642 0.43353 0.44028 0.44352 0.44504 0.46103 0.46525 0.46635 0.47588 0.47637 0.47928 0.48450 0.49345 0.50729 0.51299 0.52738 0.52858 0.53531 0.91270 RFO step: Lambda=-8.69444983D-09. 1 2 0.00128668 0.00000089 0.00000041 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 R30 R31 R32 R33 R34 R35 R36 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 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 4.04823 2.68545 2.67580 2.62992 1.88428 2.36695 2.64586 1.86945 2.77533 1.93131 1.93527 2.98377 2.86965 2.09111 2.09197 2.88709 2.08429 2.68232 2.68213 2.66620 2.07264 2.66473 2.07298 2.67157 2.66637 2.06854 2.06735 2.67525 2.66514 2.66174 2.06554 2.66188 2.06581 2.67813 2.67942 2.07368 2.10647 1.91257 1.93766 2.01089 1.99300 1.99212 1.99142 1.86912 1.85324 1.93625 1.93007 1.87823 1.99394 1.86422 1.90719 1.90325 1.90269 1.88983 2.11123 2.10990 2.06154 2.11927 2.08484 2.07904 2.11722 2.08648 2.07948 2.14641 2.02581 2.10799 2.07817 2.10196 2.10298 2.08200 2.12355 2.07763 2.14155 1.96563 2.17593 2.14127 2.03347 2.10516 2.08420 2.09860 2.10034 2.08491 2.08174 2.11652 2.08723 2.08881 2.10713 2.10825 2.08751 2.08740 2.06294 2.14367 2.07658 0.65404 -2.56990 0.62665 -2.60154 -0.01048 3.11765 3.13745 -0.00381 1.18188 -2.99534 -0.95467 -1.17429 0.93168 2.97234 -3.12400 1.07506 -0.98500 1.00945 -1.07467 -3.13473 -0.99358 -3.07770 1.14543 -1.61563 1.49096 0.49723 -2.67936 2.57991 -0.59668 2.19029 -0.96509 -1.92997 1.19784 0.13816 -3.01721 3.09848 -0.05243 -0.00905 3.12322 -3.09361 0.04904 0.01395 -3.12658 -0.00657 3.12248 -3.13888 -0.00983 -0.00309 -3.14033 3.13745 0.00021 3.07336 -0.05569 0.01787 -3.11118 -3.07433 0.06303 -0.01314 3.12422 3.06781 -0.06343 0.01626 -3.11498 -3.06462 0.07164 -0.00771 3.12856 3.13617 -0.01046 -0.01578 3.12077 -0.00678 -3.14081 3.14025 0.00623 -0.00842 3.13285 3.13822 -0.00369 -3.12951 0.01242 0.00451 -3.13674 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00005 0.00000 -0.00003 0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00006 -0.00005 0.00000 -0.00004 0.00009 -0.00005 -0.00005 0.00006 -0.00003 0.00002 0.00007 -0.00012 0.00008 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00028 -0.00026 0.00038 0.00031 -0.00012 -0.00011 -0.00001 0.00000 -0.00068 -0.00084 -0.00083 -0.00054 -0.00069 -0.00068 -0.00001 0.00007 0.00014 0.00009 0.00016 0.00023 0.00000 0.00008 0.00014 -0.00073 -0.00074 -0.00082 -0.00083 -0.00081 -0.00083 0.00016 0.00017 0.00007 0.00008 0.00008 0.00009 0.00003 0.00011 0.00005 0.00012 -0.00005 -0.00003 -0.00007 -0.00004 0.00000 0.00005 -0.00007 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00006 -0.00004 -0.00008 0.00000 0.00003 0.00002 0.00005 -0.00004 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-0.00009 -0.00009 -0.00004 0.00004 0.00008 -0.00005 -0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00010 0.00009 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00007 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00000 -0.00005 0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00095 -0.00089 0.00083 0.00076 -0.00006 -0.00008 0.00002 0.00000 -0.00071 -0.00083 -0.00087 -0.00041 -0.00053 -0.00057 0.00002 0.00010 0.00015 0.00009 0.00016 0.00022 0.00002 0.00009 0.00015 -0.00122 -0.00120 -0.00125 -0.00122 -0.00128 -0.00125 0.00011 0.00009 0.00008 0.00006 0.00010 0.00009 0.00009 0.00015 0.00007 0.00013 -0.00009 -0.00008 -0.00006 -0.00005 0.00000 0.00002 -0.00006 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00007 -0.00009 0.00001 0.00001 0.00007 0.00007 -0.00007 -0.00009 0.00000 -0.00002 0.00007 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 4.04823 2.68543 2.67578 2.62991 1.88428 2.36694 2.64585 1.86945 2.77532 1.93132 1.93529 2.98370 2.86970 2.09111 2.09197 2.88715 2.08429 2.68227 2.68216 2.66625 2.07263 2.66469 2.07299 2.67155 2.66641 2.06854 2.06736 2.67525 2.66515 2.66174 2.06555 2.66187 2.06581 2.67813 2.67944 2.07368 2.10652 1.91257 1.93768 2.01082 1.99291 1.99203 1.99138 1.86915 1.85332 1.93619 1.93004 1.87825 1.99397 1.86420 1.90723 1.90315 1.90278 1.88979 2.11125 2.10987 2.06155 2.11928 2.08483 2.07904 2.11721 2.08649 2.07948 2.14649 2.02574 2.10798 2.07816 2.10192 2.10303 2.08201 2.12358 2.07759 2.14158 1.96558 2.17593 2.14122 2.03352 2.10515 2.08422 2.09859 2.10033 2.08491 2.08175 2.11651 2.08724 2.08883 2.10711 2.10826 2.08752 2.08738 2.06294 2.14366 2.07658 0.65309 -2.57080 0.62747 -2.60078 -0.01054 3.11757 3.13747 -0.00381 1.18117 -2.99617 -0.95555 -1.17470 0.93115 2.97177 -3.12398 1.07516 -0.98484 1.00954 -1.07451 -3.13451 -0.99356 -3.07761 1.14558 -1.61685 1.48976 0.49599 -2.68058 2.57863 -0.59793 2.19040 -0.96499 -1.92989 1.19791 0.13827 -3.01713 3.09858 -0.05228 -0.00899 3.12335 -3.09370 0.04897 0.01389 -3.12663 -0.00658 3.12250 -3.13894 -0.00986 -0.00309 -3.14033 3.13743 0.00019 3.07334 -0.05573 0.01780 -3.11127 -3.07432 0.06304 -0.01307 3.12429 3.06774 -0.06352 0.01627 -3.11499 -3.06455 0.07171 -0.00771 3.12855 3.13618 -0.01046 -0.01576 3.12079 -0.00678 -3.14080 3.14026 0.00623 -0.00844 3.13285 3.13820 -0.00370 -3.12949 0.01242 0.00453 -3.13674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.005751 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.991074e-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 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 20 20 19 12 16 15 34 15 21 35 8 29 30 8 9 22 23 15 24 10 11 13 25 14 26 13 14 27 28 17 18 19 31 20 32 21 21 33 2.1422 1.4211 1.416 1.3917 0.9971 1.2525 1.4001 0.9893 1.4686 1.022 1.0241 1.5789 1.5186 1.1066 1.107 1.5278 1.103 1.4194 1.4193 1.4109 1.0968 1.4101 1.097 1.4137 1.411 1.0946 1.094 1.4157 1.4103 1.4085 1.093 1.4086 1.0932 1.4172 1.4179 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 15 21 8 8 29 8 8 8 9 9 22 6 6 6 7 7 15 7 7 10 9 9 13 9 9 14 2 2 13 10 10 12 11 11 12 3 3 4 2 2 17 16 16 19 16 16 20 1 1 17 18 18 21 5 5 19 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 34 35 29 30 30 9 22 23 22 23 23 7 15 24 15 24 24 10 11 11 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 4 8 8 17 18 18 19 31 31 20 32 32 17 21 21 21 33 33 19 20 20 120.692 109.5819 111.0195 115.2153 114.1905 114.1401 114.1 107.0924 106.183 110.9388 110.5848 107.6146 114.2443 106.8121 109.2741 109.0482 109.0163 108.2795 120.9645 120.8885 118.1177 121.4253 119.4523 119.1203 121.3078 119.5467 119.1454 122.9802 116.0705 120.7788 119.0705 120.4334 120.4921 119.2896 121.6707 119.0392 122.7015 112.6221 124.6715 122.6857 116.5092 120.617 119.4156 120.2409 120.3408 119.4566 119.2748 121.2679 119.5896 119.6801 120.7297 120.7938 119.6054 119.5993 118.1977 122.823 118.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 12 12 34 34 35 35 29 29 29 30 30 30 9 9 9 22 22 22 23 23 23 8 8 22 22 23 23 6 6 7 7 24 24 7 7 11 11 7 7 10 10 9 9 25 25 9 9 26 26 2 2 14 14 2 2 13 13 2 2 18 18 2 2 17 17 16 16 31 31 16 16 32 32 1 1 17 17 18 18 33 2 2 2 2 3 3 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 16 16 15 15 21 21 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 14 17 18 4 8 19 20 7 15 24 7 15 24 6 15 24 6 15 24 6 15 24 10 11 10 11 10 11 3 4 3 4 3 4 13 25 13 25 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 19 31 19 31 20 32 20 32 1 21 1 21 21 33 21 33 5 20 5 20 5 19 5 37.4736 -147.2446 35.9042 -149.057 -0.6002 178.6281 179.7624 -0.2182 67.7169 -171.6202 -54.6986 -67.2818 53.3811 170.3027 -178.9922 61.5964 -56.4361 57.8371 -61.5743 -179.6068 -56.9278 -176.3392 65.6283 -92.5688 85.4259 28.4894 -153.5159 147.8179 -34.1874 125.4942 -55.2955 -110.5789 68.6314 7.916 -172.8736 177.5301 -3.0038 -0.5188 178.9473 -177.2509 2.8099 0.7995 -179.1397 -0.3767 178.9049 -179.8445 -0.563 -0.177 -179.9276 179.7624 0.0118 176.0903 -3.1908 1.0237 -178.2574 -176.1461 3.6111 -0.7526 179.0046 175.7725 -3.6344 0.9318 -178.4751 -175.5898 4.1048 -0.4415 179.2531 179.6894 -0.5995 -0.9043 178.8068 -0.3885 -179.9549 179.9232 0.3567 -0.4822 179.4991 179.807 -0.2117 -179.308 0.7117 0.2585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 385.06926999999985 AuxInfo=1/0/N:10,11,13,14,18,20,7,17,9,12,16,19,8,21,15,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1/rA:35IOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s2;s10s12;s11s12;s3s4s8;s2;s16;s16;s1s17;s18;s5s19s20;s7;s7;s8;s10;s11;s13;s14;s6;s6;s17;s18;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.392616 0.000000 5.802215 6.103290 0.000000 8.004082 7.759841 2.268368 0.000000 3.266347 5.513665 7.999566 9.991915 0.000000 8.935547 7.756971 3.534844 2.744209 11.133074 0.000000 7.920089 5.641969 3.262416 3.282428 9.562091 2.452490 0.000000 7.604085 6.398128 2.392270 2.435639 9.692817 1.461087 1.536682 0.000000 6.889617 4.130594 3.394903 4.215909 8.296858 3.778619 1.511375 2.539816 0.000000 6.229691 3.658247 3.293316 4.309637 7.299582 4.698318 2.499968 3.350804 1.384800 0.000000 6.952829 3.658827 4.345656 5.397782 8.368643 4.446581 2.499727 3.350171 1.384940 2.415960 0.000000 5.601666 1.361003 5.001064 6.516684 6.269396 6.425036 4.280967 5.079947 2.769591 2.416056 2.415990 0.000000 5.538712 2.386272 4.196255 5.566009 6.195294 5.970328 3.781621 4.576773 2.398381 1.394840 2.789598 1.394852 0.000000 6.341115 2.387242 5.064270 6.445369 7.425052 5.774312 3.781465 4.576301 2.398488 2.789674 1.394809 1.394844 2.415824 0.000000 7.127549 6.742009 1.358531 1.224407 9.213728 2.389907 2.534730 1.519026 3.261202 3.478788 4.339381 5.497019 4.683489 5.353769 0.000000 4.320489 1.384832 6.175663 8.020535 4.128899 8.386632 6.403421 6.958483 4.928458 4.200697 4.673312 2.349917 2.857506 3.515606 7.037577 0.000000 3.015626 2.387210 5.455908 7.507507 3.674772 7.992231 6.307246 6.555098 4.940285 4.257399 4.774550 2.845642 3.143732 3.814966 6.495236 1.383086 0.000000 4.879046 2.386370 7.285214 9.055198 3.645792 9.611797 7.539691 8.176382 6.074613 5.196894 5.899481 3.494326 3.813707 4.726580 8.156504 1.383192 2.415944 0.000000 2.089695 3.658900 6.035106 8.140349 2.410638 8.937366 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.03439 0.96296 1.05826 0.80017 0.98031 0.80716 0.42000 0.71508 0.03897 0.01545 0.02989 1.13212 0.85955 0.93189 0.88661 1.00269 1.16986 1.33081 0.15027 0.35157 0.46251 1.13230 0.85940 0.95229 0.87519 1.12542 1.11600 1.23310 0.32425 0.31752 0.45810 1.13249 0.85919 0.97579 0.83639 1.17095 1.17330 1.05295 0.34984 0.37083 0.29140 1.13223 0.85948 0.94698 0.88575 1.06685 1.18242 1.23507 0.26784 0.39758 0.43192 1.15940 0.83095 0.84669 0.78924 0.91460 1.14003 1.00859 0.17503 0.43391 0.21218 1.17424 0.81404 0.72343 0.69822 0.89043 0.87781 0.92473 0.17972 0.15252 0.21615 1.17431 0.81407 0.73874 0.56442 0.82639 0.86888 0.92698 0.04178 0.05084 0.22090 1.17432 0.81393 0.75523 0.35831 0.90723 0.83248 0.88194 -0.17557 0.03313 -0.12965 1.17434 0.81397 0.75282 0.53760 0.92486 0.82702 0.88784 0.05812 0.21749 0.18711 1.17434 0.81401 0.75125 0.53826 0.92915 0.82893 0.88408 0.13781 0.18526 0.16550 1.17435 0.81397 0.77320 0.29061 0.78066 0.87521 0.92339 -0.03800 0.12463 -0.01424 1.17430 0.81400 0.75039 0.51784 0.94038 0.83524 0.87562 0.11836 0.18524 0.16882 1.17432 0.81405 0.75026 0.52622 0.92386 0.84207 0.87952 0.04611 0.23138 0.19011 1.17460 0.81389 0.81366 0.19916 0.78679 0.86396 0.80637 0.08726 0.13363 0.14419 1.17434 0.81397 0.77313 0.27186 0.86333 0.83264 0.88782 -0.01958 0.00716 0.04306 1.17429 0.81397 0.75318 0.50041 0.91388 0.89593 0.84602 0.18717 -0.00191 0.21296 1.17431 0.81407 0.75094 0.52588 0.88638 0.93406 0.82887 0.09513 0.16863 0.19774 1.17438 0.81399 0.73157 0.74551 0.90467 0.83474 0.84652 0.18066 0.11598 0.20749 1.17428 0.81413 0.74707 0.52308 0.90620 0.89987 0.85186 0.21202 0.03490 0.21510 1.17434 0.81397 0.77586 0.25590 0.85107 0.85049 0.87728 -0.05224 -0.06427 0.00839 0.51541 0.24941 0.51595 0.25990 0.51629 0.19971 0.52061 0.24298 0.52050 0.23665 0.51738 0.21889 0.51612 0.22590 0.51127 0.22822 0.50619 0.22181 0.51242 0.19035 0.51456 0.21908 0.51700 0.25161 0.47794 0.14124 0.49218 0.14693 2.0374 -2.8512 -1.7172 3.9025 -127.7656 -142.1701 -132.8770 11.7829 -16.3262 -3.6173 6.5053 -7.8992 1.3939 11.7829 -16.3262 -3.6173 100.2431 -109.2233 -64.3012 -44.7174 -178.6129 -87.7969 -21.5286 -51.3910 -9.5073 0.9600 -8559.9256 -2662.4655 -790.1531 217.9720 -669.4566 -448.3574 -164.8210 -192.9577 -196.5861 -2270.8345 -1668.2020 -560.1638 -118.2519 -104.3561 -81.1643 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 0 385.06926999999985 AuxInfo=1/0/N:10,11,13,14,18,20,7,17,9,12,16,19,8,21,15,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1/rA:35IOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s2;s10s12;s11s12;s3s4s8;s2;s16;s16;s1s17;s18;s5s19s20;s7;s7;s8;s10;s11;s13;s14;s6;s6;s17;s18;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.569479 0.000000 6.428583 6.102482 0.000000 7.577415 7.074563 2.321456 0.000000 3.201594 5.640419 8.946279 9.877310 0.000000 9.725348 8.001253 3.451589 2.913980 11.930359 0.000000 8.538847 5.773695 3.445838 3.124379 10.212609 2.560152 0.000000 8.444182 6.558249 2.430356 2.465797 10.543340 1.468639 1.578944 0.000000 7.448468 4.255619 3.491706 3.725290 8.872759 3.908748 1.518552 2.599457 0.000000 6.503350 3.758733 3.654569 3.644738 7.807227 4.776246 2.557101 3.476908 1.419422 0.000000 7.601420 3.701654 4.159338 4.949978 8.828501 4.716702 2.556056 3.412352 1.419323 2.434780 0.000000 5.854564 1.421078 4.940434 5.785966 6.535586 6.603304 4.355756 5.172511 2.837989 2.434664 2.434347 0.000000 5.637919 2.491051 4.417151 4.802502 6.562118 6.081490 3.860008 4.703180 2.468538 1.410891 2.824374 1.413736 0.000000 6.881416 2.402651 4.841348 5.860087 7.756889 6.031563 3.857560 4.651840 2.466353 2.821465 1.410112 1.410980 2.455819 0.000000 7.386745 6.489427 1.391692 1.252535 9.706094 2.406029 2.530169 1.527785 3.062639 3.329280 4.073242 5.176613 4.450776 5.032269 0.000000 4.425066 1.415974 6.428627 7.416353 4.227467 8.762916 6.669585 7.307334 5.180557 4.398439 4.853710 2.465482 3.014107 3.650194 6.956281 0.000000 3.090794 2.484793 5.713526 6.840291 3.715967 8.462748 6.660558 7.023100 5.279654 4.415877 5.146344 2.999686 3.189212 4.146255 6.421210 1.415682 0.000000 4.968075 2.403476 7.816905 8.698480 3.754179 10.099213 7.916419 8.653441 6.418229 5.585048 6.065565 3.661834 4.174576 4.803472 8.308404 1.410331 2.454973 0.000000 2.142234 3.753836 6.619727 7.696773 2.417443 9.578591 7.903120 8.174098 6.578853 5.608927 6.534443 4.385919 4.421064 5.554355 7.400288 2.438608 1.408530 2.825846 0.000000 4.431252 3.699912 8.494383 9.382650 2.474458 11.046134 8.984302 9.606149 7.520933 6.568007 7.277259 4.861222 5.176672 6.057715 9.080892 2.434558 2.824062 1.408604 2.442537 0.000000 3.099065 4.240633 7.981505 8.943943 1.400130 10.824378 8.991542 9.406962 7.603742 6.590259 7.492984 5.167558 5.290670 6.386895 8.690781 2.828073 2.456108 2.457550 1.417204 1.417888 0.000000 8.819203 6.274734 3.906787 2.866660 10.443952 2.773133 1.106570 2.178215 2.175209 2.707535 3.433463 4.873684 4.103198 4.617791 2.742893 7.074928 7.054803 8.257155 8.221753 9.272644 9.268556 0.000000 9.479159 6.244557 4.329111 4.100868 11.040897 2.751823 1.107025 2.166307 2.171086 3.413213 2.723949 4.869504 4.602893 4.112465 3.460300 7.292911 7.427193 8.497514 8.730040 9.654599 9.771584 1.786450 0.000000 8.357346 6.382097 2.425998 3.314776 10.486899 2.107795 2.201016 1.102957 2.820634 3.861070 3.173403 5.067785 4.882180 4.349665 2.146555 7.179024 6.893703 8.552824 8.077496 9.526503 9.330968 3.087977 2.520139 0.000000 6.682151 4.651559 3.718692 3.077342 8.093624 4.683415 2.762533 3.571025 2.179145 1.096791 3.431358 3.426047 2.167876 3.918200 3.150890 5.093693 4.968265 6.210987 5.998294 7.061682 6.979183 2.493052 3.733498 4.211487 0.000000 8.499344 4.568413 4.566195 5.429329 9.786557 4.575152 2.762516 3.458436 2.180232 3.432200 1.096976 3.425160 3.921291 2.167603 4.443713 5.783192 6.092765 6.967675 7.483227 8.207460 8.447375 3.765696 2.531403 3.017574 4.342880 0.000000 5.118478 2.754630 4.980447 5.185371 5.826704 6.859491 4.736239 5.525841 3.458764 2.180229 3.918831 2.183420 1.094623 3.447841 5.044586 2.791679 2.867499 3.770141 3.869823 4.580426 4.632155 4.802232 5.548583 5.792053 2.499165 5.015685 0.000000 7.309137 2.587357 5.635224 6.849208 7.988957 6.794672 4.746236 5.459390 3.464827 3.915232 2.192064 2.164774 3.437717 1.093996 5.938725 3.885901 4.519632 4.895508 5.890101 6.179569 6.616386 5.581073 4.836914 4.995076 5.011888 2.518903 4.338848 0.000000 10.530887 8.407806 4.279574 3.918170 12.651618 1.022005 2.903932 2.116665 4.294162 5.353228 4.898038 7.017624 6.639287 6.272380 3.342567 9.288493 9.095343 10.610287 10.276155 11.633595 11.495967 3.224907 2.685492 2.443482 5.376057 4.537450 7.497001 6.931663 0.000000 9.964741 8.428034 3.860419 2.645061 12.155790 1.024102 2.888104 2.106730 4.287673 4.943718 5.303446 7.017624 6.312707 6.598219 2.609865 9.124414 8.805203 10.426341 9.865098 11.331629 11.089011 2.689675 3.190948 2.991185 4.626646 5.290556 6.981187 7.447175 1.717371 0.000000 3.155490 2.742860 4.656008 5.936920 4.591755 7.514816 5.886011 6.085858 4.593441 3.835941 4.528733 2.759950 2.842012 3.726937 5.444348 2.181178 1.093038 3.444195 2.175798 3.916943 3.446759 6.336848 6.691119 5.923009 4.398346 5.446185 2.766507 4.213806 8.167135 7.889649 0.000000 6.061071 2.597100 8.474815 9.276414 4.654867 10.482386 8.170086 9.053954 6.665942 5.932457 6.208525 3.910949 4.556122 4.914291 8.863608 2.166078 3.438588 1.093179 3.918879 2.185794 3.454415 8.509895 8.638479 8.953627 6.610098 7.047252 4.255948 4.888300 10.916327 10.818838 4.337483 0.000000 5.278181 4.572787 9.582063 10.410685 2.727925 12.079532 9.957803 10.643322 8.486636 7.525889 8.218780 5.798434 6.129481 6.969545 10.138952 3.428367 3.921402 2.171537 3.437628 1.097343 2.179815 10.216311 10.597515 10.576278 7.998368 9.133044 5.500272 7.027234 12.652961 12.348865 5.014257 2.518204 0.000000 5.839190 6.335567 0.997117 2.405330 8.518120 4.206023 4.212795 3.297386 4.155189 4.000420 4.898062 5.280248 4.620267 5.417330 1.964999 6.447068 5.561844 7.794396 6.289052 8.321310 7.668423 4.504004 5.177925 3.414137 3.899942 5.425803 4.977992 6.237224 5.108556 4.445421 4.522511 8.544919 9.404346 0.000000 4.188883 6.079403 9.836796 10.715638 0.989270 12.738782 10.918570 11.339473 9.541745 8.468788 9.452898 7.091460 7.173780 8.320531 10.552734 4.696027 4.435795 3.937270 3.255506 2.537730 1.983093 11.134249 11.712043 11.290369 8.770100 10.408645 6.415775 8.495666 13.437739 12.958387 5.394347 4.670587 2.366808 9.438164 0.000000 0.3368851 0.1002055 0.0805671 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11781 NPrTT= 60153 LenC2= 9980 LenP2D= 31945. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 5.41D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -945.468424546284 -945.497761304849 -0.029336758565 -945.731683473714 -0.233922168865 -944.744802117644 0.986881356070 -945.734509354491 -0.989707236847 -945.844286065924 -0.109776711433 -945.846174428920 -0.001888362996 -945.846372837716 -0.000198408796 -945.846439936790 -0.000067099074 -945.846443931996 -0.000003995206 -945.846444085889 -0.000000153893 -945.846444122853 -0.000000036964 -945.846444128600 -0.000000005747 -945.846444129069 -0.000000000468 -945.846444129146 -0.000000000078 -945.846444129131 0.000000000015 -945.846444129 16 9.349226946378e+02 -5.285164660168e+03 1.864091495020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418390749. IVT= 193329 IEndB= 193329 NGot= 2818572288 MDV= 2407093420 LenX= 2407093420 LenY= 2407035858 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.01593257e-01 -1.12175126e+00 -6.75587886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000339930 0.015564541 0.006548762 0.024979830 -0.032817755 0.008769068 0.024607305 -0.002191838 0.015171869 -0.024023126 0.014572357 -0.029897895 0.004849558 0.031409866 0.009166551 -0.014862462 0.000824940 0.005147140 0.018586116 -0.011320620 -0.005470269 -0.009903051 0.002485943 0.003405012 -0.036337633 0.006326115 -0.008180421 0.015462465 0.001740921 -0.007498053 0.008088269 -0.008008680 0.008285241 -0.023930688 0.008055733 -0.001914877 -0.001549737 0.009027902 -0.016003347 0.003945959 -0.011011047 0.013769422 0.001906787 -0.016665910 0.018350104 -0.004514452 -0.005164796 -0.002324910 -0.001643838 0.015425914 0.010824016 0.013629011 -0.010225858 -0.011050705 -0.004439674 0.002660222 0.004004486 -0.003577138 -0.015079259 -0.001734395 0.003683646 -0.006439313 -0.005172426 -0.003997690 0.004243534 -0.004878406 -0.005918316 0.000619513 0.006088347 0.006082697 -0.001928683 0.001560571 -0.003338804 0.003014928 -0.004376669 -0.005178593 -0.002294573 0.003300911 0.006990948 0.000929059 -0.001329779 0.005054908 -0.002939291 0.003267179 -0.002297418 -0.004383534 0.011457750 -0.006698946 0.008743288 -0.010030113 -0.004108157 -0.000358251 0.000865919 -0.001884258 -0.005331116 -0.001375646 0.006198653 0.000471017 -0.003643722 0.001507668 0.010302538 -0.007110554 0.012970093 -0.000257804 -0.007990161 0.036337633 0.011046773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -945.875899780562 -945.875926485561 -0.000026704999 -945.875926126350 0.000000359210 -945.875926656516 -0.000000530166 -945.875926715461 -0.000000058945 -945.875926729734 -0.000000014272 -945.875926730073 -0.000000000340 -945.875926730132 -0.000000000058 -945.875926730136 -0.000000000005 -945.875926730 9 9.334492202268e+02 -5.220316785691e+03 1.832727781096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418390749. IVT= 193329 IEndB= 193329 NGot= 2818572288 MDV= 2407093420 LenX= 2407093420 LenY= 2407035858 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= 28680 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816960 -18.808279 -18.807173 -18.771395 -13.986092 -10.040759 -9.987532 -9.978412 -9.972983 -9.961509 -9.955999 -9.930306 -9.927807 -9.923889 -9.919811 -9.914915 -9.914477 -9.913340 -9.912968 -9.910817 -1.022675 -0.988858 -0.986898 -0.941876 -0.821380 -0.800800 -0.785364 -0.722743 -0.710223 -0.693137 -0.684908 -0.661835 -0.635647 -0.618907 -0.589455 -0.570339 -0.554999 -0.542223 -0.526672 -0.511699 -0.498996 -0.487447 -0.449967 -0.443374 -0.432208 -0.429412 -0.420476 -0.413716 -0.405899 -0.398899 -0.395396 -0.385610 -0.383100 -0.377801 -0.370326 -0.362210 -0.357768 -0.347146 -0.341210 -0.333830 -0.327580 -0.324338 -0.314737 -0.309328 -0.296355 -0.282752 -0.278661 -0.265344 -0.240026 -0.235885 -0.231546 -0.228060 -0.215335 -0.194363 -0.184389 -0.068331 -0.061660 -0.057291 -0.046905 -0.043211 -0.029807 0.011391 0.025133 0.047923 0.049576 0.058315 0.060230 0.069775 0.079411 0.086715 0.095951 0.104418 0.109701 0.114251 0.126803 0.134217 0.140935 0.145774 0.147598 0.151885 0.156622 0.159482 0.165023 0.170058 0.178170 0.188590 0.192387 0.207651 0.209192 0.215234 0.219764 0.239500 0.241256 0.255068 0.271961 0.276926 0.280629 0.290718 0.300416 0.307786 0.310907 0.319943 0.326458 0.333807 0.337928 0.342376 0.343635 0.351474 0.355274 0.362192 0.362484 0.371749 0.375692 0.379790 0.381633 0.385935 0.392580 0.402749 0.408122 0.412015 0.414462 0.420761 0.426229 0.433320 0.447537 0.460482 0.461111 0.469091 0.475999 0.484078 0.494177 0.499268 0.508226 0.513566 0.532341 0.534545 0.552627 0.560816 0.588942 0.595683 0.604038 0.615125 0.619650 0.629204 0.644848 0.647483 0.657082 0.674504 0.686967 0.699251 0.709182 0.718543 0.734970 0.743605 0.765059 0.783219 0.791900 0.807474 0.808457 0.822193 0.841974 0.851436 0.872663 0.885319 0.899216 0.905896 0.916533 0.927329 0.933802 0.967373 0.974091 0.984705 0.992352 1.002339 1.010512 1.031678 1.037009 1.046912 1.060813 1.087553 1.114199 1.129284 1.150949 1.167461 1.180928 1.197713 1.215438 1.252737 1.292648 1.311244 1.383384 1.413301 1.459993 1.484901 1.644965 1.715146 1.721193 1.815261 13.030040 22.250307 22.302678 22.404800 22.495589 22.517628 22.558500 22.572020 22.587917 22.614240 22.633080 22.666488 22.669165 22.713371 22.758116 22.776265 31.467714 41.464220 41.509816 41.536740 41.574110 29.115729 29.115489 29.116600 29.117082 22.049208 15.956896 15.956862 15.956911 15.956908 15.956889 15.959067 15.955096 15.953970 15.954609 15.955554 15.954133 15.954886 15.954637 15.954352 15.956138 2.512961 2.545901 2.580762 2.847468 1.767501 1.567378 1.553396 1.608566 1.482555 1.734235 1.652965 1.747412 0.879966 1.670194 1.653187 1.469498 1.613310 1.782562 1.677288 1.501576 1.355996 1.257125 1.492763 1.312096 1.387711 1.418888 2.298668 1.278763 1.409208 1.518769 1.446795 1.303624 1.377665 1.356859 1.344667 1.504731 1.652950 1.585505 1.857931 1.721737 1.625110 1.525576 1.724332 1.426375 1.651899 1.823576 2.189658 1.095787 2.279566 1.238907 0.656068 1.245706 1.150370 1.757913 1.751617 1.300316 1.469119 2.151322 1.583136 1.533843 1.785878 1.118649 1.316346 0.324833 0.509752 1.488851 1.260376 1.297363 1.702757 1.677620 1.520476 1.673936 1.230550 1.386447 1.770787 1.540998 1.368104 1.457536 1.700494 1.408845 1.652048 1.434853 1.532188 1.345198 1.950309 1.979098 1.493559 1.129120 1.141440 1.394601 1.648607 1.570157 1.508444 1.896218 1.265475 1.343122 1.478380 1.530029 1.542018 1.439846 1.418504 1.689693 1.617679 1.565449 1.596312 1.641857 1.809914 1.844286 1.633637 1.831350 1.682122 1.864155 1.948613 2.126452 1.901270 2.351302 1.944250 1.903130 1.836122 2.061445 1.616975 1.748201 2.012672 1.871703 1.933824 2.356686 1.992840 1.906440 2.371136 2.225822 2.332991 2.158154 1.889474 1.701052 1.994765 2.036974 2.066498 2.454484 2.477962 3.037090 2.748223 1.988381 3.230916 2.715506 2.128603 2.323553 2.235945 2.306342 2.514762 2.426245 2.023835 2.398024 2.422370 2.382602 1.536782 2.460570 2.171568 2.768212 2.917810 2.789279 2.655790 2.367528 2.585186 2.872158 2.791990 2.714045 3.006476 2.798669 2.799430 2.697733 3.058217 2.961093 2.690828 2.930338 2.906604 2.933263 2.864805 2.899010 2.820085 2.896817 2.637295 2.500391 2.617047 2.520382 2.680160 2.789603 2.643200 2.831970 2.879694 2.878670 2.836722 2.870952 3.058428 3.153297 4.820942 5.105978 5.164421 5.460706 2.878591 57.396057 57.409382 57.406303 57.393155 57.407023 57.391484 57.408360 57.396706 57.387601 57.393498 57.385427 57.387610 57.396698 57.380966 57.383406 80.073043 105.852947 105.845447 105.841407 105.839443 9.334492202268D+02 PT4472.600S 2017-08-27T18:59:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 I O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.137365 -0.277877 -0.393569 -0.213136 -0.406114 -0.510629 -0.651277 -0.227290 0.548654 -0.381173 -0.408586 0.296237 -0.380191 -0.377900 0.176494 0.352272 -0.295924 -0.376015 -0.555500 -0.378512 0.509183 0.235178 0.224148 0.283998 0.236413 0.242845 0.263724 0.257975 0.260505 0.272002 0.297235 0.266359 0.231397 0.380817 0.360895 0.00000 -10.04076 -9.98753 -9.97841 -9.97298 -9.96151 -9.95600 -9.93031 -9.92781 -9.92389 -9.91981 -9.91492 -9.91448 -9.91334 -9.91297 -9.91082 -1.02268 -0.98886 -0.98690 -0.94188 -0.82138 -0.80080 -0.78536 -0.72274 -0.71022 -0.69314 -0.68491 -0.66184 -0.63565 -0.61891 -0.58946 -0.57034 -0.55500 -0.54222 -0.52667 -0.51170 -0.49900 -0.48745 -0.44997 -0.44337 -0.43221 -0.42941 -0.42048 -0.41372 -0.40590 -0.39890 -0.39540 -0.38561 -0.38310 -0.37780 -0.37033 -0.36221 -0.35777 -0.34715 -0.34121 -0.33383 -0.32758 -0.32434 -0.31474 -0.30933 -0.29636 -0.28275 -0.27866 -0.26534 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0.47205 0.14880 0.48322 0.15528 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 35 I O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.124135 -0.302574 -0.401761 -0.246296 -0.419580 -0.572607 -0.604371 -0.185022 0.517770 -0.390886 -0.384891 0.325159 -0.366341 -0.384445 0.200810 0.342382 -0.292728 -0.371151 -0.496996 -0.326381 0.434685 0.228679 0.215167 0.262067 0.250972 0.232691 0.266543 0.255498 0.277962 0.290600 0.290453 0.261579 0.228230 0.379156 0.361493 0.00000 2.76840920e-01 -1.21743405e+00 -2.15898252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7037 -3.0944 -0.5488 3.2205 -107.6307 -140.7266 -139.0635 3.9042 -10.5810 -0.5132 21.5096 -11.5863 -9.9232 3.9042 -10.5810 -0.5132 0.8925 -142.3005 -9.3210 -63.8442 -178.5164 -61.8993 -39.8252 -67.1190 22.8282 8.0794 -8196.5639 -2854.7334 -517.1721 -381.8739 -233.3749 -726.9421 -2.7862 124.3139 -73.3977 -2448.7968 -1852.6616 -599.5182 -63.9046 -5.7967 -182.3331 0 -945.8759267 5.872E-9 1.006E-5 15.9918372,-8.6141562,-7.377681,2.9026979,-7.8667008,-0.3815214 C01 [X(C15H14I1N1O4)] 0.2768409 -1.2174341 -0.2158983 @ 0.000001029 0.000000265 -0.000002311 -0.000013160 0.000021189 0.000033755 -0.000018397 -0.000008291 -0.000022963 -0.000004870 0.000001572 -0.000019813 -0.000002914 -0.000004131 0.000000653 0.000004658 0.000014002 0.000006993 -0.000014392 0.000008927 0.000004942 -0.000004762 -0.000028488 -0.000008165 0.000002882 0.000016504 -0.000013678 -0.000009919 -0.000009692 0.000005405 0.000012568 -0.000002135 0.000010440 0.000021493 -0.000000684 -0.000027122 0.000007167 -0.000000167 0.000008779 -0.000017538 -0.000007393 0.000006123 0.000028534 0.000020622 0.000030878 -0.000006751 -0.000020171 -0.000012961 0.000004620 -0.000001057 0.000004315 0.000005293 0.000001916 -0.000001494 -0.000002632 0.000000222 0.000000985 -0.000005324 -0.000010932 0.000002701 0.000005790 0.000002349 0.000000816 0.000003123 0.000000383 -0.000002412 0.000001126 0.000000157 -0.000003536 -0.000001405 0.000006765 0.000001073 0.000000801 0.000000138 -0.000000512 -0.000002543 0.000002360 0.000002442 -0.000001185 -0.000000472 -0.000000173 0.000001227 0.000002379 0.000002538 -0.000000937 -0.000001107 -0.000002976 0.000002206 0.000001916 -0.000005431 -0.000001435 0.000000277 -0.000001508 -0.000000899 -0.000002787 0.000003048 0.000001856 -0.000001494 0.000002129 0.000001114 0.000000774 -0.000002389 0.000003576 -0.000003718 -0.000000572 385.06926999999985 AuxInfo=1/0/N:10,11,13,14,18,20,7,17,9,12,16,19,8,21,15,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1/rA:35IOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s2;s10s12;s11s12;s3s4s8;s2;s16;s16;s1s17;s18;s5s19s20;s7;s7;s8;s10;s11;s13;s14;s6;s6;s17;s18;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000122056 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14INO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 385.06926999999985 0 1 AuxInfo=1/0/N:10,11,13,14,18,20,7,17,9,12,16,19,8,21,15,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1/rA:35IOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s2;s10s12;s11s12;s3s4s8;s2;s16;s16;s1s17;s18;s5s19s20;s7;s7;s8;s10;s11;s13;s14;s6;s6;s17;s18;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5964.inp" -scrdir="/scratch/" chk=000122056-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 000122056 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 35 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 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 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| 0.000162 0.000042 0.102498 0.029152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.506478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.2639033973 239 555 239 75 75 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 35 35 35 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 0 385.06926999999985 AuxInfo=1/0/N:10,11,13,14,18,20,7,17,9,12,16,19,8,21,15,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1/rA:35IOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s2;s10s12;s11s12;s3s4s8;s2;s16;s16;s1s17;s18;s5s19s20;s7;s7;s8;s10;s11;s13;s14;s6;s6;s17;s18;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.569479 0.000000 6.428584 6.102482 0.000000 7.577415 7.074563 2.321455 0.000000 3.201593 5.640419 8.946279 9.877310 0.000000 9.725348 8.001253 3.451589 2.913980 11.930359 0.000000 8.538847 5.773695 3.445837 3.124379 10.212609 2.560152 0.000000 8.444181 6.558248 2.430355 2.465795 10.543339 1.468640 1.578943 0.000000 7.448468 4.255619 3.491706 3.725290 8.872759 3.908748 1.518552 2.599457 0.000000 6.503350 3.758733 3.654569 3.644738 7.807227 4.776247 2.557100 3.476907 1.419422 0.000000 7.601420 3.701654 4.159337 4.949978 8.828501 4.716702 2.556056 3.412352 1.419323 2.434779 0.000000 5.854564 1.421077 4.940434 5.785966 6.535586 6.603305 4.355757 5.172511 2.837990 2.434664 2.434347 0.000000 5.637918 2.491051 4.417151 4.802502 6.562117 6.081490 3.860008 4.703180 2.468539 1.410892 2.824374 1.413736 0.000000 6.881417 2.402651 4.841348 5.860086 7.756889 6.031563 3.857560 4.651840 2.466353 2.821465 1.410112 1.410981 2.455819 0.000000 7.386745 6.489427 1.391691 1.252534 9.706094 2.406030 2.530168 1.527784 3.062639 3.329280 4.073242 5.176613 4.450776 5.032269 0.000000 4.425065 1.415974 6.428627 7.416353 4.227467 8.762916 6.669585 7.307333 5.180557 4.398439 4.853709 2.465482 3.014106 3.650194 6.956281 0.000000 3.090793 2.484793 5.713526 6.840290 3.715967 8.462749 6.660558 7.023100 5.279654 4.415877 5.146345 2.999687 3.189212 4.146255 6.421210 1.415682 0.000000 4.968075 2.403476 7.816905 8.698479 3.754179 10.099213 7.916419 8.653440 6.418229 5.585047 6.065565 3.661834 4.174575 4.803472 8.308403 1.410330 2.454972 0.000000 2.142233 3.753836 6.619728 7.696773 2.417443 9.578592 7.903120 8.174098 6.578854 5.608927 6.534444 4.385919 4.421064 5.554356 7.400288 2.438609 1.408530 2.825847 0.000000 4.431252 3.699912 8.494383 9.382650 2.474458 11.046134 8.984301 9.606149 7.520933 6.568007 7.277258 4.861221 5.176672 6.057714 9.080891 2.434558 2.824062 1.408603 2.442538 0.000000 3.099065 4.240633 7.981506 8.943943 1.400130 10.824379 8.991542 9.406962 7.603742 6.590260 7.492984 5.167558 5.290670 6.386895 8.690781 2.828073 2.456108 2.457549 1.417204 1.417888 0.000000 8.819203 6.274734 3.906786 2.866660 10.443951 2.773134 1.106570 2.178215 2.175209 2.707535 3.433462 4.873684 4.103198 4.617791 2.742893 7.074928 7.054803 8.257155 8.221754 9.272644 9.268556 0.000000 9.479159 6.244557 4.329110 4.100868 11.040896 2.751823 1.107025 2.166307 2.171085 3.413212 2.723949 4.869504 4.602893 4.112465 3.460300 7.292910 7.427192 8.497514 8.730040 9.654599 9.771584 1.786450 0.000000 8.357346 6.382097 2.425997 3.314775 10.486899 2.107796 2.201016 1.102958 2.820634 3.861070 3.173404 5.067785 4.882180 4.349665 2.146555 7.179023 6.893703 8.552823 8.077496 9.526503 9.330968 3.087977 2.520139 0.000000 6.682151 4.651559 3.718691 3.077342 8.093624 4.683416 2.762533 3.571024 2.179145 1.096792 3.431358 3.426047 2.167876 3.918200 3.150890 5.093693 4.968265 6.210986 5.998294 7.061681 6.979183 2.493052 3.733498 4.211487 0.000000 8.499344 4.568413 4.566195 5.429329 9.786557 4.575153 2.762517 3.458437 2.180233 3.432200 1.096977 3.425161 3.921292 2.167603 4.443713 5.783192 6.092766 6.967675 7.483228 8.207459 8.447375 3.765697 2.531403 3.017575 4.342881 0.000000 5.118478 2.754631 4.980447 5.185371 5.826704 6.859491 4.736239 5.525840 3.458763 2.180229 3.918831 2.183420 1.094623 3.447841 5.044586 2.791680 2.867499 3.770141 3.869824 4.580426 4.632155 4.802232 5.548583 5.792052 2.499164 5.015685 0.000000 7.309137 2.587357 5.635224 6.849207 7.988957 6.794672 4.746237 5.459390 3.464827 3.915232 2.192064 2.164775 3.437717 1.093996 5.938725 3.885901 4.519633 4.895508 5.890102 6.179569 6.616387 5.581073 4.836913 4.995076 5.011889 2.518903 4.338849 0.000000 10.530888 8.407807 4.279574 3.918170 12.651618 1.022004 2.903932 2.116666 4.294162 5.353229 4.898038 7.017624 6.639288 6.272381 3.342567 9.288494 9.095344 10.610287 10.276155 11.633595 11.495968 3.224907 2.685492 2.443483 5.376057 4.537451 7.497002 6.931664 0.000000 9.964741 8.428034 3.860418 2.645060 12.155790 1.024102 2.888103 2.106730 4.287673 4.943717 5.303446 7.017624 6.312708 6.598220 2.609865 9.124413 8.805203 10.426341 9.865098 11.331629 11.089011 2.689675 3.190948 2.991185 4.626646 5.290557 6.981187 7.447175 1.717371 0.000000 3.155490 2.742859 4.656009 5.936920 4.591754 7.514817 5.886011 6.085858 4.593441 3.835942 4.528733 2.759950 2.842011 3.726937 5.444348 2.181177 1.093037 3.444194 2.175798 3.916942 3.446759 6.336848 6.691119 5.923010 4.398345 5.446185 2.766507 4.213807 8.167136 7.889649 0.000000 6.061070 2.597100 8.474814 9.276413 4.654867 10.482386 8.170086 9.053953 6.665942 5.932457 6.208524 3.910948 4.556121 4.914290 8.863608 2.166077 3.438588 1.093178 3.918879 2.185794 3.454415 8.509894 8.638478 8.953626 6.610097 7.047251 4.255948 4.888299 10.916327 10.818837 4.337482 0.000000 5.278181 4.572787 9.582064 10.410686 2.727925 12.079533 9.957803 10.643322 8.486636 7.525889 8.218780 5.798434 6.129481 6.969545 10.138952 3.428368 3.921402 2.171537 3.437628 1.097343 2.179815 10.216311 10.597515 10.576278 7.998368 9.133045 5.500273 7.027234 12.652961 12.348865 5.014256 2.518205 0.000000 5.839190 6.335567 0.997118 2.405330 8.518120 4.206024 4.212795 3.297386 4.155189 4.000421 4.898063 5.280248 4.620268 5.417331 1.964999 6.447068 5.561844 7.794396 6.289052 8.321310 7.668424 4.504005 5.177925 3.414137 3.899942 5.425804 4.977992 6.237225 5.108557 4.445421 4.522511 8.544918 9.404346 0.000000 4.188882 6.079403 9.836796 10.715638 0.989270 12.738782 10.918570 11.339472 9.541745 8.468787 9.452898 7.091460 7.173779 8.320531 10.552734 4.696027 4.435794 3.937270 3.255505 2.537730 1.983092 11.134249 11.712043 11.290369 8.770099 10.408644 6.415775 8.495666 13.437739 12.958386 5.394346 4.670587 2.366807 9.438163 0.000000 C15H14INO4 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 0 385.06926999999985 AuxInfo=1/0/N:10,11,13,14,18,20,7,17,9,12,16,19,8,21,15,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1/rA:35IOOO1ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s2;s10s12;s11s12;s3s4s8;s2;s16;s16;s1s17;s18;s5s19s20;s7;s7;s8;s10;s11;s13;s14;s6;s6;s17;s18;s20;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3368851 0.1002055 0.0805671 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= 11781 NPrTT= 60153 LenC2= 9980 LenP2D= 31945. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 5.41D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 229 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -945.522935939536 -945.523712590210 -0.000776650673 -945.745227698281 -0.221515108071 -944.883905602811 0.861322095470 -945.785453417637 -0.901547814826 -945.872856001432 -0.087402583796 -945.875583215552 -0.002727214120 -945.875780743219 -0.000197527667 -945.875863558919 -0.000082815700 -945.875868450250 -0.000004891331 -945.875868714182 -0.000000263932 -945.875868774527 -0.000000060345 -945.875868781839 -0.000000007312 -945.875868782651 -0.000000000813 -945.875868782757 -0.000000000106 -945.875868782750 0.000000000007 -945.875868783 16 9.334493875867e+02 -5.220317307884e+03 1.832728148117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=418391141. IVT= 193721 IEndB= 193721 NGot= 2818572288 MDV= 2407093028 LenX= 2407093028 LenY= 2407035466 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571695 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=418208066. 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.21D+02 1.09D+01. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.09D+02 2.46D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 7.08D-01 1.91D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.21D-04 2.62D-03. 87 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 8.43D-08 2.46D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 8.11D-12 4.10D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.77D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.825 3.493 217.480 15.576 -8.363 126.531 468.459 1.615 410.059 36.306 -38.141 258.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2228.100S 2017-08-27T19:04:28.000+02:00 -18.81696 -18.80828 -18.80718 -18.77140 -13.98610 -10.04076 -9.98753 -9.97841 -9.97297 -9.96151 -9.95600 -9.93030 -9.92780 -9.92388 -9.91981 -9.91489 -9.91446 -9.91332 -9.91296 -9.91082 -1.02268 -0.98886 -0.98690 -0.94188 -0.82138 -0.80080 -0.78536 -0.72274 -0.71022 -0.69313 -0.68490 -0.66183 -0.63565 -0.61891 -0.58945 -0.57033 -0.55500 -0.54222 -0.52667 -0.51170 -0.49900 -0.48745 -0.44997 -0.44337 -0.43220 -0.42941 -0.42048 -0.41372 -0.40590 -0.39890 -0.39539 -0.38560 -0.38310 -0.37780 -0.37032 -0.36220 -0.35777 -0.34715 -0.34121 -0.33383 -0.32757 -0.32433 -0.31473 -0.30932 -0.29635 -0.28275 -0.27866 -0.26534 -0.24003 -0.23588 -0.23154 -0.22806 -0.21533 -0.19436 -0.18439 -0.06833 -0.06166 -0.05729 -0.04690 -0.04321 -0.02980 0.01134 0.02510 0.04789 0.04959 0.05831 0.06021 0.06968 0.07941 0.08671 0.09596 0.10442 0.10970 0.11425 0.12680 0.13422 0.14094 0.14578 0.14760 0.15189 0.15662 0.15947 0.16503 0.17006 0.17817 0.18860 0.19239 0.20766 0.20922 0.21525 0.21977 0.23951 0.24127 0.25507 0.27200 0.27703 0.28074 0.29071 0.30041 0.30780 0.31094 0.31998 0.32646 0.33382 0.33790 0.34238 0.34362 0.35150 0.35528 0.36221 0.36250 0.37175 0.37571 0.37979 0.38164 0.38593 0.39259 0.40277 0.40815 0.41201 0.41448 0.42079 0.42625 0.43333 0.44754 0.46050 0.46111 0.46907 0.47602 0.48411 0.49418 0.49927 0.50823 0.51354 0.53233 0.53453 0.55259 0.56082 0.58893 0.59568 0.60403 0.61515 0.61965 0.62917 0.64484 0.64753 0.65709 0.67449 0.68698 0.69924 0.70919 0.71854 0.73498 0.74360 0.76505 0.78323 0.79192 0.80747 0.80845 0.82219 0.84196 0.85144 0.87266 0.88533 0.89924 0.90592 0.91654 0.92734 0.93381 0.96737 0.97410 0.98471 0.99236 1.00233 1.01050 1.03169 1.03702 1.04699 1.06086 1.08756 1.11424 1.12927 1.15097 1.16744 1.18093 1.19775 1.21543 1.25276 1.29266 1.31125 1.38337 1.41329 1.45999 1.48490 1.64497 1.71513 1.72120 1.81527 13.03005 22.25031 22.30269 22.40480 22.49559 22.51764 22.55850 22.57204 22.58792 22.61424 22.63308 22.66649 22.66917 22.71338 22.75812 22.77628 31.46771 41.46422 41.50981 41.53673 41.57411 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 35 I O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.124199 -0.302604 -0.401750 -0.246298 -0.419583 -0.572582 -0.604288 -0.185127 0.517816 -0.391025 -0.384906 0.325300 -0.366376 -0.384545 0.200829 0.342471 -0.292653 -0.371218 -0.497227 -0.326302 0.434697 0.228660 0.215169 0.262067 0.251045 0.232663 0.266571 0.255554 0.277970 0.290604 0.290418 0.261582 0.228221 0.379149 0.361497 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 I O O O O N C C C C C C C C C C C C C C C 0.124199 -0.302604 -0.022601 -0.246298 -0.058086 -0.004007 -0.160458 0.076940 0.517816 -0.139980 -0.152243 0.325300 -0.099805 -0.128992 0.200829 0.342471 -0.002235 -0.109636 -0.497227 -0.098081 0.434697 0.00000 -4.53470560e-02 1.26189318e+00 1.02793772e-01 2.90824985e+02 3.49310137e+00 2.17480094e+02 1.55755580e+01 -8.36320675e+00 1.26530897e+02 -3.5477 0.0003 0.0006 0.0008 2.8186 5.3856 12.9708 14.3947 25.1366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7861 14.3460 25.0915 27.2267 51.0701 53.6059 68.0737 120.3876 122.2961 156.7436 178.1709 206.7431 214.5216 223.4273 249.1415 272.4844 301.3872 314.1144 333.4929 350.1856 369.1319 387.7912 411.1518 434.4696 441.6582 460.5156 502.3734 512.0610 542.2558 550.5495 595.2935 603.2299 629.5843 633.1293 650.5520 697.6836 704.3008 725.1239 740.0890 767.8202 788.7288 797.8302 820.8020 834.0424 845.9020 873.0121 883.8378 922.3003 943.3808 951.0219 969.5919 985.0579 1006.8706 1012.5391 1060.8966 1092.3936 1107.2389 1108.3067 1139.0944 1146.8855 1155.2095 1184.8148 1185.3458 1209.1691 1221.0373 1258.3736 1261.4503 1278.0329 1289.5628 1303.3928 1322.0791 1368.0925 1381.4836 1398.4980 1404.7808 1416.0290 1464.0818 1478.7040 1494.6777 1570.8296 1589.6273 1610.7306 1613.5639 1621.0024 1666.8543 2990.1351 3047.2310 3066.2312 3123.3663 3124.0903 3127.6315 3158.3184 3168.3252 3171.4404 3177.0386 3476.1392 3494.3132 3583.9958 3613.8962 7.1011 8.6621 5.8759 9.3190 6.3431 4.5977 4.4768 7.1527 5.4768 7.0642 6.2998 5.4308 1.8465 5.3446 3.7294 2.5434 3.1506 4.8924 1.1252 6.5625 3.0662 4.9593 2.9787 3.1523 4.5099 3.8057 2.6841 4.6209 1.9238 3.4509 3.1692 3.8146 1.4715 4.7447 7.0210 4.4909 4.2307 4.4897 4.4104 3.0882 4.2540 1.5325 3.2923 1.2597 2.1351 6.3084 1.4976 1.3422 1.6587 1.4816 1.3701 4.2289 2.8178 3.1293 2.6558 1.4299 1.5995 1.5510 1.3657 1.2518 2.0642 1.4442 1.3965 2.0506 3.6646 2.5895 1.6363 1.6347 1.3851 1.3159 1.2206 4.4194 5.5842 5.0997 1.9904 2.9159 1.1096 2.6911 2.6635 7.1834 7.2350 5.7379 1.3695 6.6293 3.6715 1.0594 1.0965 1.0938 1.0898 1.0901 1.0893 1.0951 1.0953 1.0922 1.0951 1.0444 1.0637 1.0661 1.0994 0.0007 0.0011 0.0022 0.0041 0.0097 0.0078 0.0122 0.0611 0.0483 0.1023 0.1178 0.1368 0.0501 0.1572 0.1364 0.1113 0.1686 0.2844 0.0737 0.4742 0.2462 0.4394 0.2967 0.3506 0.5183 0.4755 0.3991 0.7139 0.3333 0.6163 0.6617 0.8178 0.3437 1.1206 1.7507 1.2880 1.2365 1.3909 1.4233 1.0727 1.5592 0.5747 1.3069 0.5163 0.9002 2.8328 0.6893 0.6727 0.8697 0.7895 0.7589 2.4177 1.6831 1.8903 1.7611 1.0054 1.1554 1.1225 1.0441 0.9701 1.6230 1.1945 1.1561 1.7664 3.2191 2.4160 1.5341 1.5731 1.3571 1.3171 1.2571 4.8735 6.2791 5.8765 2.3142 3.4448 1.4014 3.4669 3.5059 10.4434 10.7716 8.7710 2.1008 10.2633 6.0102 5.5806 5.9989 6.0592 6.2638 6.2687 6.2781 6.4359 6.4777 6.4726 6.5124 7.4356 7.6523 8.0685 8.4595 0.5529 0.2303 3.8485 3.2702 1.3332 0.1059 0.6905 1.3177 2.3930 2.1694 2.1909 6.4845 51.0275 0.8769 6.2656 29.6259 5.0629 5.1247 132.7383 5.8987 0.1609 8.6687 0.8729 14.6606 16.1510 2.1344 36.6912 20.0338 191.5452 68.7165 9.0880 14.3838 213.9388 23.3686 5.1601 6.8662 18.5506 42.9660 22.4966 3.3621 25.5761 49.0979 21.6773 1.3556 38.1624 52.1345 16.0422 0.1941 10.8141 3.5002 0.4533 51.5649 13.4618 28.3067 203.3603 4.8793 163.3498 62.2596 10.9367 69.5799 57.5467 29.4403 5.5394 209.0084 123.3433 10.3931 7.4425 123.7993 3.9062 0.6609 5.0642 87.6563 15.0014 3.5049 11.5855 8.9675 10.7209 411.6752 63.1718 29.0601 3.1616 19.4832 149.7213 11.4095 111.8279 41.8221 4.5710 20.5829 17.4186 16.7968 15.1460 6.3852 4.3580 0.4749 2.9470 10.2865 14.5619 53.6301 7.9776 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.09 -0.01 0.05 -0.02 -0.08 -0.09 -0.19 0.11 -0.24 -0.03 -0.09 -0.18 0.03 0.07 -0.01 -0.14 0.12 0.13 -0.03 0.02 0.14 -0.14 0.09 0.05 -0.02 -0.01 0.08 0.02 -0.06 0.02 -0.06 0.01 0.09 -0.02 -0.06 -0.03 0.02 -0.09 -0.04 -0.06 -0.01 0.03 -0.12 0.03 -0.13 -0.01 -0.04 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