Gaussian 09 GINC-KIMIK2019 CBGUSER 000052752 EM64L-G09RevD.01 18-May-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 232.10609999999986 0 1 AuxInfo=1/0/N:16,17,11,12,13,14,15,9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:35OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s7;s8;s9;s10;s1s9;s2s10;s1s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27896.inp" -scrdir="/scratch/" chk=000052752.chk nprocshared=4 mem=7GB #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 000052752 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 13 15 14 15 7 8 7 8 9 10 11 13 18 12 14 19 16 20 21 17 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4239 1.4265 1.4215 1.4275 1.2384 1.2384 1.2384 1.2383 1.4838 1.4838 1.5283 1.5239 1.0965 1.5283 1.5239 1.0966 1.5245 1.0972 1.0974 1.5244 1.0973 1.0974 1.0969 1.097 1.0969 1.0974 1.0958 1.0959 1.094 1.0949 1.0948 1.0941 1.0949 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 13 14 3 3 5 4 4 6 7 7 7 11 11 13 8 8 8 12 12 14 9 9 9 16 16 20 10 10 10 17 17 22 1 1 1 9 9 24 2 2 2 10 10 26 1 1 1 2 2 28 11 11 11 30 30 31 12 12 12 33 33 34 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 15 5 9 9 6 10 10 11 13 18 13 18 18 12 14 19 14 19 19 16 20 21 20 21 21 17 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 2 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 112.1512 112.2302 125.6386 117.2878 117.066 125.6485 117.2827 117.0613 107.9714 107.0659 107.176 112.3045 111.4555 110.5974 107.9738 107.0703 107.1761 112.2995 111.4509 110.6008 113.062 108.6255 111.5636 108.0995 108.9703 106.2358 113.0636 108.6345 111.5628 108.0867 108.9743 106.2343 109.5998 108.8705 109.8395 109.0744 111.5361 107.8634 109.595 108.9858 109.4869 108.8713 111.9645 107.8767 114.1168 108.4563 108.8917 110.5065 107.7857 106.8258 111.8924 109.9057 110.9942 107.5031 108.4938 107.905 111.8958 109.9138 111.0046 107.4984 108.4854 107.895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 13 15 15 15 14 14 14 3 3 3 5 5 5 4 4 4 6 6 6 7 7 7 13 13 13 18 18 18 7 7 7 11 11 11 18 18 18 8 8 8 14 14 14 19 19 19 8 8 8 12 12 12 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 15 15 15 14 14 14 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 24 25 2 28 29 10 26 27 1 28 29 11 13 18 11 13 18 12 14 19 12 14 19 16 20 21 16 20 21 16 20 21 1 24 25 1 24 25 1 24 25 17 22 23 17 22 23 17 22 23 2 26 27 2 26 27 2 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -177.2066 -57.9772 59.924 -62.1647 174.191 58.2945 -177.2114 -58.1626 59.619 -78.6354 43.8958 160.2896 -120.1193 118.7527 0.0628 58.9396 -62.1884 179.1217 -120.1223 118.7519 0.0557 58.941 -62.1849 179.1189 62.1882 -177.8246 -61.0526 179.998 -60.0148 56.7572 -55.2668 64.7204 -178.5076 -62.293 178.6032 59.5654 179.3613 60.2575 -58.7803 54.1545 -64.9492 176.013 62.184 -177.8377 -61.0626 179.9977 -60.0239 56.7512 -55.27 64.7083 -178.5165 -62.2992 178.5814 59.3948 179.3523 60.2329 -58.9536 54.1528 -64.9666 175.8469 -66.5283 174.1155 54.8287 173.1837 53.8275 -65.4593 58.1349 -61.2213 179.4918 -66.5254 174.1166 54.8305 173.1831 53.8251 -65.4611 58.1408 -61.2172 179.4967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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= 9591 NPrTT= 48616 LenC2= 8433 LenP2D= 26954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.88D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00392 0.00411 0.00436 0.00449 0.00460 0.00503 0.00590 0.01244 0.01632 0.01833 0.03425 0.03485 0.03530 0.04030 0.04261 0.04595 0.04840 0.04850 0.05048 0.05457 0.05470 0.05482 0.05626 0.05633 0.05743 0.05992 0.06196 0.06257 0.06333 0.06436 0.06504 0.08480 0.08586 0.08616 0.09665 0.10965 0.11160 0.12367 0.12390 0.12608 0.13568 0.13661 0.15724 0.15951 0.15994 0.16001 0.16007 0.16030 0.16138 0.16753 0.17325 0.17392 0.17614 0.21664 0.21899 0.22120 0.22967 0.23701 0.24449 0.24981 0.25144 0.25450 0.26086 0.28447 0.29637 0.29912 0.30038 0.30053 0.30927 0.31768 0.33889 0.33971 0.33973 0.33985 0.34011 0.34040 0.34069 0.34083 0.34116 0.34128 0.34173 0.34242 0.34260 0.34273 0.34279 0.34295 0.34328 0.34364 0.34582 0.37270 0.41215 0.42142 0.42349 0.50158 0.74500 0.82217 0.87702 0.87766 RFO step: Lambda=-1.54274274D-07. 1 2 3 0.00183681 0.00000220 0.00000000 0.00000184 0.00000006 0.00000006 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 A59 A60 A61 A62 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 2.78684 2.74274 2.78658 2.74354 2.42637 2.42641 2.43237 2.43239 2.91624 2.91594 2.92557 2.88811 2.08427 2.92611 2.88784 2.08433 2.91443 2.09295 2.09106 2.91426 2.09291 2.09098 2.09816 2.08953 2.09828 2.08893 2.09167 2.09163 2.08644 2.08664 2.08867 2.08639 2.08656 2.08859 1.99588 1.99543 2.17593 2.04674 2.05964 2.17574 2.04715 2.05949 1.89707 1.90690 1.80815 1.95856 1.94599 1.94039 1.89650 1.90725 1.80895 1.95822 1.94596 1.94026 1.99038 1.86288 1.89493 1.91455 1.93035 1.86557 1.98949 1.86320 1.89445 1.91487 1.93093 1.86576 1.85599 1.92911 1.93216 1.90341 1.93473 1.90793 1.85669 1.92970 1.93097 1.90251 1.93532 1.90815 1.98658 1.81088 1.95459 1.95422 1.81084 1.95151 1.95107 1.92234 1.94394 1.88013 1.87886 1.88490 1.95122 1.92201 1.94392 1.88026 1.87900 1.88483 3.09618 -1.12338 0.99326 -0.98361 -3.11196 1.06358 3.08975 -1.13015 0.98636 -0.97476 1.07222 -3.10354 -1.75987 2.38084 0.31144 1.33906 -0.80341 -2.87281 -1.76427 2.37700 0.30716 1.33602 -0.80590 -2.87574 1.08008 -3.08606 -1.08065 -3.09211 -0.97507 1.03034 -0.90229 1.21475 -3.06303 -0.97760 -3.05811 1.12366 -3.08291 1.11976 -0.98166 1.00739 -1.07313 3.10864 1.08501 -3.08106 -1.07549 -3.08735 -0.97023 1.03533 -0.89798 1.21914 -3.05848 -0.97607 -3.05719 1.12451 -3.08068 1.12138 -0.98011 1.01001 -1.07111 3.11059 -1.10244 3.09118 1.00024 3.09262 1.00305 -1.08789 1.03907 -1.05050 -3.14143 -1.10092 3.09266 1.00204 3.09408 1.00447 -1.08615 1.03976 -1.04985 -3.14047 0.00000 0.00010 0.00002 0.00001 0.00008 0.00004 -0.00001 0.00001 -0.00007 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00004 0.00000 0.00002 -0.00006 0.00004 0.00003 -0.00006 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00008 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00002 -0.00010 0.00002 0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00012 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00010 0.00007 -0.00006 0.00008 0.00003 -0.00005 -0.00002 0.00000 0.00001 0.00005 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00009 0.00000 -0.00009 -0.00005 0.00001 0.00005 0.00003 -0.00001 -0.00014 0.00004 0.00003 0.00006 -0.00004 0.00008 -0.00006 -0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00026 -0.00030 -0.00022 -0.00014 -0.00007 -0.00009 0.00021 0.00009 0.00014 0.00018 0.00013 0.00008 0.00032 0.00046 0.00044 0.00028 0.00043 0.00040 0.00013 0.00016 0.00017 0.00028 0.00031 0.00031 0.00028 0.00025 0.00024 0.00011 0.00009 0.00007 0.00016 0.00014 0.00012 0.00009 0.00001 0.00008 0.00020 0.00012 0.00019 0.00012 0.00005 0.00012 0.00008 0.00011 0.00011 0.00002 0.00006 0.00005 0.00008 0.00011 0.00011 -0.00001 0.00000 0.00003 0.00007 0.00007 0.00011 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00007 0.00006 0.00004 0.00004 0.00003 0.00001 0.00005 0.00003 0.00001 -0.00009 0.00017 -0.00004 -0.00005 0.00019 0.00016 -0.00004 0.00000 -0.00030 -0.00021 0.00025 0.00004 -0.00002 0.00006 0.00010 -0.00002 0.00003 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 -0.00005 0.00005 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00006 -0.00013 0.00002 -0.00027 0.00028 0.00008 -0.00021 0.00011 0.00000 0.00017 0.00002 0.00008 -0.00017 -0.00010 0.00015 0.00005 -0.00001 -0.00006 -0.00010 -0.00002 0.00011 -0.00011 0.00000 -0.00002 0.00006 -0.00006 0.00004 -0.00010 0.00001 -0.00006 0.00012 -0.00002 -0.00009 0.00001 0.00019 0.00003 -0.00006 -0.00008 -0.00016 -0.00003 0.00010 0.00018 -0.00001 -0.00008 -0.00002 0.00012 -0.00013 0.00001 0.00002 0.00000 0.00001 0.00009 0.00001 -0.00001 -0.00006 -0.00004 0.00014 0.00000 -0.00008 -0.00004 0.00000 -0.00004 -0.00011 -0.00013 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0.00009 0.00002 -0.00009 -0.00007 0.00010 0.00003 0.00000 -0.00005 -0.00005 -0.00001 0.00014 -0.00015 0.00000 -0.00004 0.00008 -0.00006 0.00004 -0.00009 0.00000 -0.00004 0.00011 -0.00002 -0.00006 0.00010 0.00019 -0.00006 -0.00011 -0.00007 -0.00011 0.00000 0.00009 0.00004 0.00003 -0.00006 0.00004 0.00008 -0.00005 -0.00005 -0.00002 0.00000 0.00002 0.00007 0.00000 0.00000 -0.00006 -0.00003 0.00010 0.00001 -0.00008 -0.00001 0.00000 -0.00003 -0.00037 -0.00043 -0.00032 -0.00009 -0.00010 -0.00012 0.00106 0.00104 0.00103 -0.00007 0.00003 -0.00001 0.00128 0.00121 0.00121 0.00192 0.00186 0.00186 0.00060 0.00058 0.00059 0.00023 0.00021 0.00021 0.00049 0.00043 0.00029 0.00059 0.00053 0.00039 0.00044 0.00038 0.00024 -0.00009 -0.00014 0.00005 -0.00014 -0.00019 0.00000 0.00002 -0.00003 0.00016 0.00151 0.00142 0.00135 0.00158 0.00149 0.00142 0.00149 0.00140 0.00133 0.00061 0.00065 0.00067 0.00050 0.00054 0.00056 0.00061 0.00065 0.00067 0.00044 0.00039 0.00038 0.00056 0.00050 0.00050 0.00061 0.00056 0.00055 0.00158 0.00151 0.00159 0.00170 0.00163 0.00171 0.00168 0.00162 0.00170 2.78680 2.74291 2.78656 2.74348 2.42659 2.42660 2.43233 2.43239 2.91592 2.91569 2.92585 2.88805 2.08427 2.92622 2.88790 2.08432 2.91445 2.09291 2.09108 2.91423 2.09290 2.09098 2.09815 2.08960 2.09824 2.08899 2.09166 2.09162 2.08641 2.08667 2.08867 2.08640 2.08658 2.08859 1.99595 1.99533 2.17595 2.04648 2.05992 2.17580 2.04696 2.05960 1.89706 1.90697 1.80824 1.95857 1.94590 1.94032 1.89659 1.90728 1.80895 1.95817 1.94591 1.94025 1.99052 1.86273 1.89493 1.91452 1.93042 1.86551 1.98953 1.86311 1.89445 1.91483 1.93103 1.86574 1.85594 1.92921 1.93235 1.90334 1.93462 1.90786 1.85658 1.92970 1.93106 1.90255 1.93535 1.90810 1.98662 1.81096 1.95454 1.95417 1.81082 1.95152 1.95109 1.92240 1.94394 1.88013 1.87879 1.88487 1.95133 1.92202 1.94384 1.88025 1.87900 1.88481 3.09581 -1.12380 0.99295 -0.98370 -3.11206 1.06345 3.09081 -1.12911 0.98740 -0.97483 1.07225 -3.10354 -1.75859 2.38205 0.31266 1.34099 -0.80155 -2.87095 -1.76367 2.37758 0.30775 1.33624 -0.80569 -2.87553 1.08057 -3.08563 -1.08036 -3.09152 -0.97454 1.03072 -0.90185 1.21513 -3.06279 -0.97768 -3.05825 1.12371 -3.08305 1.11957 -0.98166 1.00741 -1.07316 3.10880 1.08653 -3.07963 -1.07414 -3.08576 -0.96874 1.03676 -0.89649 1.22054 -3.05715 -0.97546 -3.05655 1.12518 -3.08018 1.12191 -0.97955 1.01063 -1.07046 3.11126 -1.10199 3.09156 1.00062 3.09318 1.00355 -1.08739 1.03969 -1.04994 -3.14088 -1.09935 3.09417 1.00363 3.09578 1.00611 -1.08444 1.04144 -1.04823 -3.13877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.009136 0.001837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.816983e-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 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 13 15 14 15 7 8 7 8 9 10 11 13 18 12 14 19 16 20 21 17 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4747 1.4514 1.4746 1.4518 1.284 1.284 1.2872 1.2872 1.5432 1.5431 1.5481 1.5283 1.1029 1.5484 1.5282 1.103 1.5422 1.1075 1.1065 1.5422 1.1075 1.1065 1.1103 1.1057 1.1104 1.1054 1.1069 1.1068 1.1041 1.1042 1.1053 1.1041 1.1042 1.1052 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 13 14 3 3 5 4 4 6 7 7 7 11 11 13 8 8 8 12 12 14 9 9 9 16 16 20 10 10 10 17 17 22 1 1 1 9 9 24 2 2 2 10 10 26 1 1 1 2 2 28 11 11 11 30 30 31 12 12 12 33 33 34 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 15 5 9 9 6 10 10 11 13 18 13 18 18 12 14 19 14 19 19 16 20 21 20 21 21 17 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 2 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 114.3555 114.3295 124.6718 117.2698 118.0087 124.6605 117.2929 118.0 108.694 109.2574 103.5995 112.217 111.4972 111.1759 108.6612 109.2774 103.6454 112.1976 111.4955 111.1688 114.0402 106.7349 108.5714 109.6959 110.6008 106.8893 113.9896 106.7533 108.544 109.714 110.634 106.9004 106.3406 110.53 110.7046 109.0571 110.8517 109.3162 106.3804 110.5636 110.6362 109.006 110.8858 109.329 113.8229 103.756 111.99 111.9685 103.7535 111.8136 111.7881 110.1419 111.3796 107.7237 107.6506 107.9969 111.7967 110.1231 111.3785 107.7309 107.659 107.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 13 13 13 15 15 15 14 14 14 3 3 3 5 5 5 4 4 4 6 6 6 7 7 7 13 13 13 18 18 18 7 7 7 11 11 11 18 18 18 8 8 8 14 14 14 19 19 19 8 8 8 12 12 12 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 15 15 15 14 14 14 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 24 25 2 28 29 10 26 27 1 28 29 11 13 18 11 13 18 12 14 19 12 14 19 16 20 21 16 20 21 16 20 21 1 24 25 1 24 25 1 24 25 17 22 23 17 22 23 17 22 23 2 26 27 2 26 27 2 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 177.3978 -64.3649 56.9097 -56.3569 -178.302 60.9385 177.0294 -64.7531 56.5144 -55.8497 61.4339 -177.8195 -100.8331 136.4121 17.8445 76.7227 -46.032 -164.5997 -101.0854 136.192 17.5989 76.548 -46.1746 -164.7677 61.884 -176.8184 -61.9169 -177.165 -55.8674 59.0341 -51.6975 69.6 -175.4984 -56.0121 -175.2169 64.3809 -176.638 64.1573 -56.2449 57.719 -61.4858 178.112 62.1667 -176.5315 -61.6211 -176.8919 -55.5901 59.3203 -51.4503 69.8516 -175.238 -55.9245 -175.1641 64.4295 -176.5101 64.2503 -56.1561 57.8696 -61.3701 178.2235 -63.1651 177.1114 57.3097 177.1939 57.4704 -62.3313 59.5345 -60.189 -179.9907 -63.0782 177.1961 57.4124 177.2778 57.5521 -62.2315 59.5737 -60.152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.10609999999986 AuxInfo=1/0/N:16,17,11,12,13,14,15,9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:35OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s7;s8;s9;s10;s1s9;s2s10;s1s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395151 0.000000 3.334304 5.271627 0.000000 5.213259 3.333799 7.026454 0.000000 3.366960 4.437980 2.203315 5.233104 0.000000 4.461192 3.365692 5.373598 2.203311 3.575936 0.000000 2.825071 4.529528 1.238391 6.017921 1.238439 4.516954 0.000000 4.540384 2.823943 6.151754 1.238367 4.483190 1.238349 5.261916 0.000000 2.409466 4.295566 2.328103 6.074142 2.325424 5.059515 1.483781 5.539091 0.000000 4.398681 2.407511 6.393465 2.328061 5.144423 2.325331 5.695584 1.483827 5.969648 0.000000 3.775774 5.276240 3.361025 6.410404 2.831945 5.570669 2.436558 6.095788 1.528342 6.818217 0.000000 5.451370 3.773501 6.931398 3.361023 5.771033 2.831903 6.407705 2.436606 6.965402 1.528311 7.867896 0.000000 1.423857 2.884018 3.334670 4.966168 2.839374 4.336044 2.418925 4.510878 1.523942 4.810190 2.534985 5.988954 0.000000 3.040492 1.421518 5.296308 3.334689 4.465265 2.839344 4.720290 2.419024 4.919985 1.523934 6.000536 2.534879 3.752480 0.000000 1.426531 1.427471 4.702109 4.702149 4.453789 4.453776 4.147761 4.147834 3.702880 3.702813 4.898252 4.898082 2.365181 2.365117 0.000000 4.956035 6.669423 3.483700 7.729737 3.441334 6.655709 2.964081 7.345580 2.546631 8.093423 1.524497 9.005827 3.901504 7.257691 6.216231 0.000000 6.807604 4.954031 8.205576 3.483728 6.805964 3.441247 7.596954 2.964083 8.154657 2.546589 8.886950 1.524449 7.175369 3.901397 6.216086 10.025820 0.000000 2.634286 4.856393 2.375919 7.016168 3.200912 6.008736 2.089185 6.442487 1.096456 6.703692 2.182648 7.675871 2.168013 5.498220 3.969815 2.785928 8.954212 0.000000 4.926580 2.632949 7.282055 2.375892 6.043563 3.200932 6.537470 2.089317 6.621862 1.096579 7.421455 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3.538362 8.153261 2.184172 8.557038 4.733476 7.521177 7.172657 1.104205 9.536754 3.821560 9.104804 2.503976 2.534641 9.179385 7.726275 4.898867 4.906396 8.326469 6.597029 7.943451 7.414359 1.783416 0.000000 5.147823 7.136504 3.411634 8.733675 4.437450 6.619308 3.433678 7.752938 2.849813 8.205448 2.200676 8.714360 4.256180 7.272899 6.517279 1.105275 9.903474 2.622308 9.121666 2.554421 3.116755 9.164612 7.949227 4.424457 4.803239 7.920661 6.359858 7.129143 6.765249 1.783451 1.787472 0.000000 6.889043 5.195435 8.103164 2.823582 5.854393 3.400790 7.044838 2.761029 7.457677 2.898959 7.690539 2.204920 6.686301 4.320548 6.555366 8.803482 1.104070 8.474490 3.180484 8.159465 6.796462 3.111604 2.556008 7.335778 5.655463 4.845703 4.537634 7.038836 7.151502 8.604502 9.164034 9.706701 0.000000 7.460356 5.921693 8.294936 4.386560 6.182014 4.635773 7.427474 4.054767 8.147249 3.537879 8.556972 2.183821 7.515155 4.732773 7.171886 9.531751 1.104159 9.096422 3.819968 9.184889 7.729937 2.504374 2.534497 8.321239 6.592765 4.897157 4.906301 7.418703 7.942899 9.153123 9.996362 10.396160 1.783442 0.000000 7.130027 5.147777 8.726590 3.420817 6.613902 4.440835 7.747796 3.438044 8.204581 2.849695 8.720952 2.200555 7.271894 4.254120 6.517424 9.905716 1.105235 9.117796 2.620218 9.177610 7.959109 2.553919 3.116907 7.920908 6.361883 4.418810 4.802361 6.767904 7.131314 9.702669 10.403791 10.706897 1.783493 1.787358 0.000000 0.6896228 0.2424462 0.2295839 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= 201 201 201 201 201 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 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= 9591 NPrTT= 48616 LenC2= 8563 LenP2D= 27469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.30D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -912.744185088575 -912.946452296198 -0.202267207623 -913.236295770325 -0.289843474127 -913.124826818915 0.111468951410 -913.258448488312 -0.133621669397 -913.288508386788 -0.030059898476 -913.289309767374 -0.000801380586 -913.289398656717 -0.000088889342 -913.289417713644 -0.000019056928 -913.289469300085 -0.000051586440 -913.289469410043 -0.000000109958 -913.289469468592 -0.000000058549 -913.289469523624 -0.000000055033 -913.289469661264 -0.000000137640 -913.289469663924 -0.000000002660 -913.289469663979 -0.000000000055 -913.289469664185 -0.000000000206 -913.289469664222 -0.000000000036 -913.289469664 18 9.107099897793e+02 -4.823286848780e+03 1.657525302253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09893592e-01 1.76885037e+00 -3.08666701e-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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002893629 0.006843478 0.030363709 -0.004584095 0.005527666 -0.027627619 -0.023685558 0.010998712 0.058531142 0.014053047 -0.006241851 -0.062309462 0.040994975 -0.047792594 -0.011914897 -0.037777613 -0.041538075 0.031091992 -0.012175508 0.019971157 -0.015869833 0.014199748 0.023211321 0.007666282 0.003709681 0.010230748 -0.019298679 -0.001055297 0.014594674 0.016697256 -0.004624410 0.000058197 -0.009155510 0.006210585 0.002298891 0.008063210 -0.006565780 -0.006860864 -0.018196416 0.009190070 -0.003541994 0.019195008 -0.002231706 0.016807229 -0.005250765 -0.003426549 -0.001547137 0.000415463 0.003261440 -0.001756360 -0.000527106 -0.001581728 0.001885965 0.003056468 0.000902149 0.001042654 -0.003553697 0.000215095 0.006133712 -0.004284016 0.007099898 -0.001189354 0.000909022 0.000290966 0.007097540 0.002331879 -0.007164026 -0.001158225 0.000536020 -0.005028515 0.003654383 -0.009737228 0.000730507 -0.007662491 -0.001988506 0.006459202 0.005720720 0.006910609 0.000161985 -0.008011000 0.004740308 -0.001661891 0.000316258 0.011162032 0.001880457 0.000441596 -0.012153520 0.000771531 -0.004207280 0.005361913 -0.003248484 -0.003366071 -0.003865543 -0.005325058 0.003497434 0.003368929 -0.001437440 -0.005514834 -0.003757108 0.003877419 -0.002241720 0.004089839 0.004671275 0.002297514 -0.005001176 0.062309462 0.014951988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -913.317471641054 -913.317502962238 -0.000031321184 -913.317491006677 0.000011955561 -913.317503191034 -0.000012184356 -913.317503682234 -0.000000491200 -913.317503721685 -0.000000039452 -913.317503749458 -0.000000027773 -913.317503751461 -0.000000002003 -913.317503751494 -0.000000000033 -913.317503751525 -0.000000000031 -913.317503752 10 9.093293924128e+02 -4.829254794656e+03 1.661647264849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 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 -18.804535 -18.804485 -18.803977 -18.803919 -18.787817 -18.787602 -14.204866 -14.204823 -10.004914 -9.970896 -9.970830 -9.963592 -9.963444 -9.924401 -9.924298 -9.897690 -9.897637 -1.111443 -1.111328 -0.985588 -0.957827 -0.957748 -0.931380 -0.781500 -0.776345 -0.695314 -0.685624 -0.659211 -0.637110 -0.602166 -0.581902 -0.558503 -0.527960 -0.523281 -0.489669 -0.482670 -0.480714 -0.473990 -0.472118 -0.451742 -0.443993 -0.441180 -0.434834 -0.412892 -0.401233 -0.397762 -0.396986 -0.391896 -0.383529 -0.372473 -0.361132 -0.333588 -0.330797 -0.326357 -0.322284 -0.321832 -0.316705 -0.314671 -0.276539 -0.271308 -0.271136 -0.252735 -0.250782 -0.245589 -0.239311 -0.238415 -0.235615 -0.126138 -0.125851 0.031049 0.031626 0.052425 0.058544 0.076627 0.078940 0.080957 0.088150 0.095898 0.112661 0.116611 0.120916 0.125673 0.132302 0.138822 0.142526 0.143462 0.149648 0.154370 0.157208 0.162804 0.165768 0.167677 0.174965 0.178822 0.186413 0.188287 0.190613 0.193242 0.201078 0.219115 0.226855 0.246152 0.256642 0.266152 0.268148 0.270884 0.271847 0.278133 0.287846 0.296688 0.299611 0.304818 0.311240 0.319229 0.337314 0.338825 0.343440 0.363182 0.363978 0.379999 0.382286 0.404915 0.405130 0.436126 0.444645 0.458564 0.483078 0.502862 0.505543 0.516885 0.532303 0.546667 0.549127 0.577041 0.586379 0.594309 0.611822 0.630432 0.631652 0.691660 0.695216 0.704255 0.709301 0.724591 0.737700 0.756465 0.777656 0.783819 0.802352 0.820566 0.829626 0.869933 0.878567 0.887301 0.891459 0.892376 0.962980 0.968626 0.992725 0.998120 1.020367 1.026700 1.061858 1.062319 1.065103 1.079866 1.080084 1.092441 1.096267 1.109830 1.118828 1.153654 1.175934 1.203347 1.215463 1.239504 1.240460 1.276764 1.282608 1.301388 1.328487 1.369002 1.413952 1.621270 1.634833 1.699059 1.715067 1.721053 1.773506 22.440316 22.465144 22.492308 22.573147 22.578307 22.603391 22.618668 22.636142 22.637128 31.253715 31.254854 41.449674 41.459592 41.499349 41.528188 41.538175 41.538610 29.116855 29.116858 29.116615 29.116625 29.117348 29.117350 22.048175 22.048176 15.960107 15.956545 15.956551 15.957424 15.957420 15.957930 15.957934 15.957292 15.957288 2.515521 2.516468 2.384361 2.836421 2.836434 2.648868 1.593280 1.643160 1.482960 1.540573 1.948101 1.957763 1.722167 1.547972 1.610099 1.972922 2.004945 1.649130 1.622154 1.799666 1.468959 1.573178 2.039800 1.961754 1.795459 2.117103 1.539017 1.149336 1.285334 1.205732 1.340344 1.283081 1.417764 1.263557 1.648018 1.303926 1.404216 1.341036 1.539928 1.093075 1.184077 2.283289 2.471001 2.352013 2.340515 2.363473 2.371868 2.395007 2.520118 2.363261 2.796173 2.801782 2.321892 2.372678 2.277929 2.627100 1.429646 1.222124 1.272431 1.221900 1.609211 1.403760 1.217871 1.446196 1.480525 2.041058 1.635264 1.544083 1.519566 2.043012 1.256875 1.265651 1.343898 1.568628 1.478621 1.526211 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105.844840 105.848444 105.840550 105.839701 9.093293924128D+02 PT3859.900S 2017-05-18T07:32:41.000+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 O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.238005 -0.245888 -0.187178 -0.186647 -0.196716 -0.195031 0.151142 0.149754 -0.117049 -0.116021 -0.398318 -0.398699 -0.287932 -0.292139 -0.220507 -0.691132 -0.690651 0.270011 0.271766 0.208643 0.248367 0.208628 0.247577 0.195912 0.259105 0.198902 0.256286 0.211861 0.215135 0.238384 0.227442 0.218029 0.238658 0.227964 0.218347 0.00000 -18.78760 -14.20487 -14.20482 -10.00491 -9.97090 -9.97083 -9.96359 -9.96344 -9.92440 -9.92430 -9.89769 -9.89764 -1.11144 -1.11133 -0.98559 -0.95783 -0.95775 -0.93138 -0.78150 -0.77635 -0.69531 -0.68562 -0.65921 -0.63711 -0.60217 -0.58190 -0.55850 -0.52796 -0.52328 -0.48967 -0.48267 -0.48071 -0.47399 -0.47212 -0.45174 -0.44399 -0.44118 -0.43483 -0.41289 -0.40123 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13239 0.85936 0.94511 0.90850 1.12838 1.11568 1.17002 0.31689 0.29833 0.39400 1.13239 0.85936 0.94510 0.90859 1.12375 1.15760 1.13263 0.31289 0.32752 0.36890 1.13277 0.85882 0.99242 0.93214 1.09412 1.09964 1.09053 0.32381 0.37891 0.29439 1.13277 0.85882 0.99244 0.93213 1.09175 1.14563 1.04685 0.32324 0.39346 0.28045 1.13275 0.85883 0.98857 0.93748 0.92605 1.01088 1.35346 0.22362 0.33352 0.45828 1.13275 0.85883 0.98853 0.93755 0.92758 1.03928 1.32358 0.22514 0.33851 0.45183 1.15976 0.83053 0.91068 0.59918 0.93748 0.94799 0.99698 0.08098 0.24926 0.14224 1.15976 0.83053 0.91068 0.59912 0.93738 0.95852 0.98655 0.08264 0.24252 0.14710 1.17444 0.81392 0.74636 0.57117 0.92031 0.90143 0.75173 0.10027 0.08025 0.01740 1.17444 0.81392 0.74628 0.57140 0.92078 0.86732 0.78533 0.09962 0.06644 0.03236 1.17428 0.81428 0.72458 0.62834 0.90626 0.87102 0.88740 0.11580 0.10977 0.13940 1.17428 0.81428 0.72455 0.62844 0.90552 0.88611 0.87295 0.11455 0.12028 0.13030 1.17437 0.81410 0.74106 0.65479 0.92116 0.83051 0.84851 0.11597 0.09758 0.10491 1.17437 0.81410 0.74108 0.65455 0.91988 0.86715 0.81335 0.11435 0.12033 0.08351 1.17455 0.81408 0.76933 0.55973 0.69829 0.82319 0.99556 0.06664 0.09036 0.20713 1.17423 0.81438 0.72342 0.69304 0.87716 0.91202 0.92225 0.15450 0.19898 0.21400 1.17423 0.81438 0.72345 0.69290 0.87632 0.90912 0.92603 0.15316 0.19523 0.21908 0.50994 0.23198 0.50993 0.23192 0.51021 0.28345 0.50907 0.25042 0.51023 0.28343 0.50905 0.25012 0.51100 0.28714 0.50579 0.21422 0.51099 0.28718 0.50594 0.21411 0.51552 0.26933 0.51553 0.26949 0.50938 0.25441 0.50973 0.26602 0.50966 0.27311 0.50939 0.25440 0.50976 0.26597 0.50969 0.27318 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 O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.268657 -0.268733 -0.197559 -0.197541 -0.223434 -0.223594 0.144922 0.145179 -0.077286 -0.077892 -0.371128 -0.371258 -0.302951 -0.302661 -0.198853 -0.683982 -0.683902 0.258080 0.258152 0.206334 0.240518 0.206345 0.240829 0.201864 0.279992 0.201832 0.279957 0.215146 0.214978 0.236210 0.224243 0.217235 0.236212 0.224272 0.217131 0.00000 -1.07742698e-02 7.58604140e-01 -6.90916325e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0274 1.9282 -0.1756 1.9364 -92.9732 -97.2147 -112.4551 2.2668 24.0957 -1.3385 7.9078 3.6663 -11.5741 2.2668 24.0957 -1.3385 -11.2188 -31.3454 12.9486 -3.8557 -25.8262 7.4349 -6.4763 -6.8411 4.8099 1.5418 -4543.4830 -1105.8273 -909.2466 14.8979 298.3712 4.0867 14.3788 195.5544 8.8759 -957.5440 -1022.4531 -326.5837 -3.5121 55.9389 3.3711 0 -913.3175038 4.607E-9 3.145E-5 5.879226,2.7258064,-8.6050324,1.6852946,17.9145501,-0.9951488 C01 [X(C9H18N2O6)] -0.0107743 0.7586041 -0.0690916 @ -0.000083883 -0.000046665 0.000037328 0.000012986 0.000005809 -0.000028406 -0.000060694 0.000056963 0.000048155 0.000051370 0.000013638 -0.000007712 0.000015282 0.000046024 0.000016033 -0.000004661 -0.000017009 0.000008847 0.000048318 -0.000119134 -0.000143942 -0.000048806 0.000037325 0.000016230 0.000041117 0.000051765 0.000090680 0.000024233 -0.000040215 -0.000049794 -0.000019000 -0.000030478 0.000004132 -0.000008829 -0.000002737 -0.000010886 -0.000013578 0.000053072 0.000020233 -0.000004610 0.000034950 0.000031119 0.000065459 0.000029717 0.000003379 0.000000683 -0.000003538 -0.000002300 -0.000012400 0.000018424 -0.000004142 -0.000001542 0.000010706 -0.000013567 0.000004067 -0.000009003 0.000000182 0.000003448 0.000003152 0.000012081 0.000004544 -0.000007032 -0.000015586 0.000006029 0.000010271 0.000000472 0.000006083 -0.000001976 0.000009825 -0.000002593 -0.000009283 -0.000007001 0.000001234 -0.000034780 -0.000016436 -0.000013793 -0.000005156 -0.000013404 -0.000010487 -0.000021610 0.000024384 0.000010630 0.000005138 -0.000010721 -0.000004435 0.000003953 -0.000001712 -0.000006521 0.000001873 -0.000004805 -0.000009627 -0.000012550 -0.000001416 -0.000005251 -0.000003903 0.000000970 0.000012177 -0.000005553 -0.000007901 0.000002642 -0.000016776 0.000006635 0.000000411 0.000004616 0.000009048 232.10609999999986 AuxInfo=1/0/N:16,17,11,12,13,14,15,9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:35OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s7;s8;s9;s10;s1s9;s2s10;s1s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000052752 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.10609999999986 0 1 AuxInfo=1/0/N:16,17,11,12,13,14,15,9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:35OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s7;s8;s9;s10;s1s9;s2s10;s1s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28733.inp" -scrdir="/scratch/" chk=000052752-Freq.chk nprocshared=4 mem=7GB #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 000052752 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000211 0.000053 0.036253 0.014525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.519867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.9606104039 206 480 206 67 67 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 0 232.10609999999986 AuxInfo=1/0/N:16,17,11,12,13,14,15,9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:35OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s7;s8;s9;s10;s1s9;s2s10;s1s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432393 0.000000 3.576423 5.537491 0.000000 5.532091 3.574304 7.720920 0.000000 3.136997 4.158118 2.277215 5.633103 0.000000 4.152421 3.138141 5.633378 2.277125 3.508609 0.000000 2.798818 4.525618 1.283981 6.491510 1.287154 4.385019 0.000000 4.520391 2.798818 6.491302 1.284001 4.384658 1.287164 5.285679 0.000000 2.403924 4.304043 2.417815 6.318598 2.429787 4.330267 1.543209 5.266298 0.000000 4.298759 2.404321 6.316690 2.417986 4.328893 2.429545 5.264682 1.543052 5.531349 0.000000 3.807905 5.313936 3.314668 6.554540 3.109100 4.481726 2.511920 5.625467 1.548147 6.238565 0.000000 5.305348 3.808143 6.546046 3.316693 4.474011 3.106837 5.617659 2.511509 6.233136 1.548433 6.857067 0.000000 1.474735 2.931378 3.565919 5.164951 2.850985 3.505936 2.504594 4.207104 1.528321 4.484995 2.553785 5.481293 0.000000 2.926479 1.474592 5.166122 3.564933 3.508750 2.852072 4.208325 2.504662 4.486137 1.528181 5.486932 2.553616 3.450568 0.000000 1.451395 1.451819 4.953037 4.949557 4.179806 4.176911 4.132891 4.130845 3.746981 3.747260 5.001234 5.000756 2.459024 2.458898 0.000000 4.996069 6.722216 3.324244 7.953205 3.805384 5.789125 3.051979 6.983121 2.592416 7.529431 1.542248 7.957598 3.943667 6.748900 6.318617 0.000000 6.714867 4.995913 7.946248 3.328838 5.783279 3.806085 6.977465 3.053421 7.526920 2.591840 7.961717 1.542160 6.745550 3.942864 6.318091 9.062144 0.000000 2.643701 4.893680 2.416330 7.269277 3.253201 5.372673 2.097241 6.231629 1.102948 6.381918 2.205611 7.123970 2.184053 5.189540 4.034355 2.811529 8.480287 0.000000 4.891701 2.645401 7.269013 2.416826 5.372505 3.253840 6.231833 2.097760 6.384619 1.102980 7.131930 2.205867 5.191986 2.183865 4.037650 8.485273 2.808993 7.175199 0.000000 4.081338 5.491554 4.246075 6.673593 4.064194 4.817308 3.454761 5.897875 2.147286 6.648160 1.107540 7.447860 2.724047 5.930471 5.125099 2.180947 8.497002 2.564721 7.437461 0.000000 4.091573 5.130088 3.751803 5.809289 2.855574 3.679621 2.744153 4.908053 2.170801 5.664068 1.106539 6.178510 2.778050 5.153124 5.126672 2.191775 7.155976 3.100230 6.594705 1.778530 0.000000 5.480555 4.080889 6.659336 4.249126 4.804922 4.060900 5.884943 3.454457 6.638410 2.147765 7.443217 1.107519 5.922397 2.721929 5.124299 8.487282 2.181087 7.424506 2.566978 8.083620 6.872019 0.000000 5.120413 4.091703 5.800478 3.750182 3.670579 2.849617 4.898999 2.740699 5.656073 2.170664 6.174832 1.106498 5.144292 2.779698 5.125250 7.148512 2.192090 6.584998 3.100033 6.872143 5.457040 1.778607 0.000000 2.134494 3.352069 4.430912 5.452936 3.920534 4.062267 3.468433 4.698809 2.162551 5.150004 2.824155 6.302449 1.110297 4.213614 2.775706 4.236265 7.475644 2.523754 5.714648 2.535357 3.181155 6.793223 6.056003 0.000000 2.133197 2.597306 4.027530 4.170506 2.637563 2.406750 2.792404 3.192205 2.182079 3.671452 2.786136 4.643507 1.105734 2.931450 2.719771 4.250647 5.801470 3.103826 4.442707 3.038661 2.552548 5.231785 4.302599 1.807652 0.000000 3.349594 2.134841 5.454596 4.429393 4.065566 3.921397 4.700437 3.468030 5.151487 2.161818 6.307708 2.823897 4.215052 1.110365 2.778971 7.478352 4.233654 5.712167 2.522038 6.800445 6.064882 2.533268 3.184722 4.993351 3.886499 0.000000 2.587240 2.131976 4.169673 4.027732 2.409391 2.639605 3.191387 2.793333 3.669384 2.182145 4.646848 2.785532 2.926831 1.105415 2.715333 5.802713 4.251173 4.436906 3.103730 5.236674 4.310562 3.034034 2.554184 3.880861 2.415796 1.807589 0.000000 2.023785 2.129611 5.173552 5.694765 4.643848 5.024618 4.569027 4.860446 4.423995 4.153202 5.815477 5.264304 3.353154 2.767260 1.106863 7.013645 6.637480 4.552448 4.346599 6.022888 6.001475 5.151517 5.459038 3.740461 3.690369 2.628507 3.108562 0.000000 2.129485 2.024093 5.696048 5.168114 5.024164 4.637190 4.859563 4.564986 4.149363 4.424352 5.259589 5.815073 2.763970 3.352922 1.106841 6.633891 7.013395 4.341115 4.557607 5.146790 5.453749 6.023765 5.998226 2.621083 3.108795 3.744801 3.684711 1.833227 0.000000 5.195836 6.894597 2.821431 8.105027 3.398480 5.855749 2.760180 7.045838 2.900336 7.456276 2.204909 7.681862 4.320527 6.687628 6.556313 1.104096 8.797772 3.185405 8.475065 3.111445 2.555244 8.145319 6.785102 4.847477 4.534575 7.336982 5.655439 7.153676 7.035983 0.000000 5.921897 7.469338 4.382886 8.305822 4.637266 6.191420 4.054623 7.436791 3.538362 8.153261 2.184172 8.557038 4.733476 7.521177 7.172658 1.104204 9.536754 3.821559 9.104804 2.503977 2.534641 9.179385 7.726275 4.898867 4.906396 8.326469 6.597029 7.943451 7.414359 1.783416 0.000000 5.147823 7.136505 3.411634 8.733676 4.437451 6.619308 3.433678 7.752938 2.849813 8.205448 2.200676 8.714360 4.256180 7.272899 6.517279 1.105275 9.903475 2.622308 9.121666 2.554422 3.116755 9.164612 7.949227 4.424457 4.803239 7.920662 6.359858 7.129144 6.765249 1.783451 1.787473 0.000000 6.889043 5.195435 8.103163 2.823582 5.854392 3.400791 7.044838 2.761030 7.457678 2.898959 7.690539 2.204920 6.686301 4.320548 6.555366 8.803482 1.104070 8.474490 3.180483 8.159465 6.796462 3.111604 2.556008 7.335778 5.655463 4.845704 4.537634 7.038836 7.151501 8.604502 9.164034 9.706702 0.000000 7.460356 5.921693 8.294935 4.386560 6.182013 4.635773 7.427474 4.054767 8.147250 3.537879 8.556972 2.183821 7.515155 4.732774 7.171886 9.531751 1.104160 9.096422 3.819968 9.184889 7.729936 2.504375 2.534497 8.321239 6.592764 4.897158 4.906301 7.418703 7.942899 9.153123 9.996362 10.396160 1.783442 0.000000 7.130027 5.147778 8.726590 3.420817 6.613902 4.440836 7.747796 3.438045 8.204582 2.849695 8.720953 2.200555 7.271894 4.254120 6.517425 9.905717 1.105234 9.117796 2.620218 9.177610 7.959109 2.553920 3.116908 7.920908 6.361884 4.418811 4.802361 6.767904 7.131314 9.702669 10.403792 10.706898 1.783493 1.787358 0.000000 C9H18N2O6 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 0 232.10609999999986 AuxInfo=1/0/N:16,17,11,12,13,14,15,9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:12.1,13.1,14.1,15.1/rA:35OOO1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s7;s8;s9;s10;s1s9;s2s10;s1s2;s11;s12;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6896228 0.2424462 0.2295839 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= 9591 NPrTT= 48616 LenC2= 8563 LenP2D= 27469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.30D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -912.750472417442 -912.956269399173 -0.205796981732 -913.275278326633 -0.319008927459 -913.297161263501 -0.021882936869 -913.280313739034 0.016847524467 -913.307744221591 -0.027430482557 -913.317526166799 -0.009781945208 -913.317553785407 -0.000027618608 -913.317558857169 -0.000005071762 -913.317554252947 0.000004604221 -913.317534009730 0.000020243217 -913.317553806719 -0.000019796989 -913.317555225515 -0.000001418797 -913.317555288478 -0.000000062962 -913.317555289196 -0.000000000718 -913.317555289187 0.000000000009 -913.317555289238 -0.000000000051 -913.317555289247 -0.000000000009 -913.317555289 18 9.093290969134e+02 -4.829254377291e+03 1.661647114684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748275. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.31D-15 1.00D-09 XBig12= 3.29D+02 1.01D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.31D-15 1.00D-09 XBig12= 7.06D+02 6.05D+00. 105 vectors produced by pass 2 Test12= 9.31D-15 1.00D-09 XBig12= 1.25D+00 1.98D-01. 105 vectors produced by pass 3 Test12= 9.31D-15 1.00D-09 XBig12= 5.12D-04 1.94D-03. 57 vectors produced by pass 4 Test12= 9.31D-15 1.00D-09 XBig12= 2.19D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 9.31D-15 1.00D-09 XBig12= 1.78D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.00D-09 XBig12= 4.05D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 486 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.125 0.000 119.315 -1.339 0.064 124.589 329.180 -0.198 193.557 -48.885 0.162 228.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2272.800S 2017-05-18T07:42:26.000+02:00 -18.80454 -18.80448 -18.80398 -18.80392 -18.78781 -18.78760 -14.20487 -14.20482 -10.00491 -9.97092 -9.97083 -9.96360 -9.96345 -9.92442 -9.92430 -9.89770 -9.89764 -1.11144 -1.11133 -0.98558 -0.95783 -0.95775 -0.93138 -0.78151 -0.77635 -0.69532 -0.68563 -0.65921 -0.63711 -0.60217 -0.58190 -0.55850 -0.52796 -0.52328 -0.48967 -0.48267 -0.48072 -0.47399 -0.47212 -0.45174 -0.44399 -0.44118 -0.43483 -0.41290 -0.40124 -0.39777 -0.39699 -0.39191 -0.38354 -0.37247 -0.36113 -0.33359 -0.33080 -0.32636 -0.32228 -0.32183 -0.31671 -0.31467 -0.27654 -0.27131 -0.27114 -0.25273 -0.25078 -0.24559 -0.23931 -0.23842 -0.23562 -0.12614 -0.12585 0.03103 0.03163 0.05242 0.05854 0.07663 0.07893 0.08094 0.08814 0.09589 0.11266 0.11661 0.12089 0.12567 0.13230 0.13881 0.14252 0.14346 0.14965 0.15436 0.15721 0.16280 0.16576 0.16768 0.17496 0.17882 0.18641 0.18829 0.19062 0.19324 0.20108 0.21911 0.22685 0.24615 0.25663 0.26615 0.26814 0.27088 0.27185 0.27814 0.28783 0.29668 0.29960 0.30482 0.31123 0.31922 0.33731 0.33881 0.34344 0.36319 0.36396 0.38000 0.38228 0.40492 0.40514 0.43615 0.44463 0.45856 0.48304 0.50283 0.50553 0.51686 0.53228 0.54667 0.54911 0.57707 0.58637 0.59431 0.61181 0.63043 0.63164 0.69165 0.69523 0.70425 0.70931 0.72458 0.73768 0.75645 0.77762 0.78378 0.80236 0.82055 0.82962 0.86991 0.87856 0.88725 0.89145 0.89236 0.96299 0.96863 0.99273 0.99812 1.02036 1.02670 1.06185 1.06231 1.06510 1.07987 1.08008 1.09244 1.09627 1.10984 1.11884 1.15366 1.17594 1.20335 1.21546 1.23951 1.24046 1.27676 1.28261 1.30140 1.32849 1.36900 1.41395 1.62129 1.63485 1.69906 1.71508 1.72106 1.77351 22.44032 22.46514 22.49231 22.57314 22.57830 22.60338 22.61866 22.63613 22.63712 31.25371 31.25485 41.44967 41.45959 41.49935 41.52819 41.53817 41.53861 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 O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.268690 -0.268716 -0.197538 -0.197563 -0.223434 -0.223617 0.145095 0.145193 -0.078017 -0.077681 -0.370964 -0.371249 -0.302909 -0.302961 -0.198745 -0.683941 -0.683968 0.258264 0.258137 0.206369 0.240542 0.206342 0.240822 0.201878 0.280013 0.201868 0.280013 0.215122 0.214964 0.236210 0.224233 0.217269 0.236221 0.224284 0.217153 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 O O O O O O N N C C C C C C C C C -0.268690 -0.268716 -0.197538 -0.197563 -0.223434 -0.223617 0.145095 0.145193 0.180246 0.180457 0.075946 0.075915 0.178983 0.178920 0.231341 -0.006229 -0.006309 0.00000 6.50737362e-03 7.61782963e-01 -3.03417334e-03 1.66124633e+02 1.10012497e-05 1.19315394e+02 -1.33911044e+00 6.35764311e-02 1.24589011e+02 -7.0162 0.0011 0.0013 0.0013 6.9915 11.8084 25.8500 33.7588 42.8449 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 25.7865 32.8919 42.8226 51.7874 56.4378 67.6462 76.0124 83.2823 99.5761 135.6209 139.8452 179.9826 181.6443 201.4546 224.6636 233.9917 239.7383 285.0821 289.1924 317.4124 351.9549 362.5351 393.2626 414.2321 492.8047 528.2048 578.5539 592.2085 625.0966 670.3629 680.2699 766.5689 767.2670 805.3106 805.8970 859.8582 865.3660 917.8597 918.6503 963.0845 977.2625 988.2121 1037.1612 1048.7300 1062.8499 1072.9735 1073.4716 1098.6774 1124.4512 1125.3133 1133.3168 1141.1612 1201.7828 1207.0021 1226.2596 1229.0099 1242.4043 1258.7893 1262.8060 1275.7928 1278.0501 1304.3522 1307.8654 1345.5724 1345.8797 1365.2863 1381.5491 1382.5102 1403.6554 1404.0005 1434.4995 1434.9925 1451.5676 1460.5125 1461.4672 1473.8458 1478.6466 1478.9270 1483.5609 1483.7188 1486.4076 2966.6997 2966.8784 2980.7749 2989.4752 2989.7984 2994.0725 2994.3547 3045.6029 3045.9437 3046.0955 3047.9775 3057.1264 3076.4747 3076.5314 3087.8950 3088.2527 3092.1077 3092.5361 4.2413 5.5676 7.8514 4.6047 12.2193 6.0467 2.2915 2.5577 5.3279 4.5412 3.3078 2.0009 2.0508 2.8934 5.6311 1.4912 1.6743 2.9931 3.0463 2.4198 4.9519 4.3222 3.4548 3.8505 5.2512 4.3818 3.6013 2.7658 4.3907 4.4186 4.2366 3.0769 3.0264 1.7300 1.7494 6.0360 4.9954 1.7610 1.7498 2.7026 1.5702 2.4972 3.9587 3.3261 4.8604 1.7632 1.7784 1.8771 2.0677 2.0856 2.3515 2.1115 1.4646 1.8425 1.7873 1.5178 1.1998 1.9150 1.8462 1.2972 1.2207 1.4032 1.3724 1.5449 1.5414 1.1973 1.3957 1.3734 1.2029 1.2028 3.0552 3.2723 1.0932 1.0986 1.0923 1.0757 1.0477 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18.862014 0.442980e+07 6.646385 15.303866 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0165 1.9363 -0.0077 1.9363 -96.3162 -97.7502 -109.2264 0.1411 25.2999 -0.0416 4.7814 3.3474 -8.1288 0.1411 25.2999 -0.0416 0.2418 16.8856 -0.1326 0.0261 -10.3006 0.0081 0.0518 11.3794 0.0433 -3.8283 -4609.2768 -1103.5577 -873.5063 0.7385 194.4476 0.3317 -0.0587 49.4888 -0.2556 -955.6512 -1005.3064 -322.0565 -0.6175 13.1714 0.1315 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