Gaussian 09 GINC-KIMIK2034 CBGUSER 000103924 EM64L-G09RevD.01 29-Jul-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 334.21769999999975 0 1 AuxInfo=1/0/N:22,23,24,18,16,17,15,20,21,19,25,26,11,9,10,8,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s6s15;s12;s13;s18s19;s16;s17;s4s20s23;s5s21s24;s15;s16;s17;s18;s20;s21;s22;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31733.inp" -scrdir="/scratch/" chk=000103924.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 000103924 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 16 16 16 16 16 14 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 7 14 12 13 14 25 38 26 39 19 36 37 8 9 10 11 15 12 16 13 17 14 18 20 21 19 27 23 28 24 29 22 30 22 25 31 26 32 33 25 34 26 35 1.4631 1.3716 1.3739 1.3739 1.2147 1.3606 0.9726 1.3606 0.9727 1.4122 1.0113 1.0113 1.4948 1.516 1.5159 1.3833 1.3861 1.3996 1.4061 1.3995 1.4061 1.4549 1.3827 1.3988 1.3991 1.3979 1.0858 1.396 1.0872 1.3961 1.0871 1.3951 1.084 1.4051 1.3926 1.0877 1.3926 1.0875 1.0876 1.3915 1.0867 1.3914 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 7 12 25 26 19 19 36 1 1 1 8 8 9 7 7 11 7 7 12 7 7 13 8 8 14 2 2 9 2 2 10 1 1 3 8 8 19 9 9 23 10 10 24 11 11 22 6 6 15 12 12 25 13 13 26 18 18 19 16 16 25 17 17 26 4 4 20 5 5 21 1 2 4 5 6 6 6 7 7 7 7 7 7 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 13 38 39 36 37 37 8 9 10 9 10 10 11 15 15 12 16 16 13 17 17 14 18 18 9 20 20 10 21 21 3 11 11 19 27 27 23 28 28 24 29 29 22 30 30 15 22 22 25 31 31 26 32 32 19 33 33 25 34 34 26 35 35 20 23 23 21 24 24 113.2154 118.4938 108.9268 108.913 120.0112 119.9984 119.9903 101.595 108.1675 108.1677 112.9328 112.9403 112.2741 109.803 130.023 120.174 119.9821 121.6959 118.3054 119.9773 121.699 118.3077 109.1546 122.7544 128.091 123.545 115.6735 120.7813 123.5551 115.6678 120.7769 126.9425 106.2321 126.8254 118.3953 120.5638 121.0409 120.9138 120.6416 118.4436 120.9146 120.6299 118.4545 117.4084 121.802 120.7896 119.7086 119.5967 120.6947 120.1555 119.6608 120.1832 120.1536 120.0368 119.809 120.5733 119.1061 120.3206 120.0273 119.5986 120.3737 120.0304 119.2117 120.7575 120.1068 120.0786 119.8146 120.0976 120.0876 119.8148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 14 14 14 7 7 13 13 12 12 38 38 39 39 36 36 37 37 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 7 7 15 15 7 7 11 11 7 7 16 16 7 7 12 12 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 2 2 9 9 2 2 10 10 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 6 6 15 15 12 12 31 31 13 13 32 32 16 16 34 34 17 17 35 35 1 1 1 1 1 2 2 2 2 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 14 14 12 12 13 13 25 25 26 26 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 9 10 3 11 9 20 10 21 20 23 21 24 15 22 15 22 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 19 27 19 27 2 20 2 20 23 28 23 28 2 21 2 21 24 29 24 29 1 3 1 3 22 30 22 30 25 31 25 31 26 32 26 32 6 22 6 22 25 34 25 34 26 35 26 35 19 33 19 33 18 33 18 33 4 23 4 23 5 24 5 24 4 20 4 20 5 21 5 21 0.0132 119.0891 -119.0714 -179.9542 -0.0177 -10.3891 169.7649 10.4214 -169.744 0.0255 179.9942 179.9757 0.0463 179.9503 -0.0672 0.0689 -179.9486 -0.0031 179.9953 -115.6241 64.3743 115.6215 -64.3801 132.0512 -49.4575 -116.3238 62.1675 12.7742 -168.7345 -132.0221 49.461 116.3487 -62.1681 -12.7453 168.7379 -0.0071 179.9838 179.9943 -0.0148 -179.988 0.0046 0.0103 -179.9971 -1.8032 178.0352 179.6548 -0.5068 -178.3506 1.2811 0.1651 179.7969 1.7427 -178.0838 -179.6905 0.4829 178.3927 -1.2449 -0.148 -179.7857 0.0151 179.9516 -179.9752 -0.0386 0.0068 -179.9941 179.9958 -0.0051 -179.6437 0.0898 0.5057 -179.7607 179.6705 -0.0641 -0.4899 179.7755 179.9837 0.0014 -0.0089 -179.9911 0.1813 179.9375 -179.4584 0.2978 -0.1835 -179.951 179.4619 -0.3056 0.0052 -179.9956 -179.9939 0.0053 -179.9916 0.0092 -0.0093 179.9915 179.8191 -0.1497 0.0869 -179.8819 -179.7803 0.1493 -0.0451 179.8845 179.8414 -0.1898 0.0872 -179.944 -179.887 0.1834 -0.1232 179.9472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 14447 LenP2D= 46199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.32D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.01105 0.01352 0.01519 0.01530 0.01530 0.01632 0.01733 0.01755 0.01787 0.01910 0.01996 0.02054 0.02073 0.02075 0.02085 0.02093 0.02101 0.02121 0.02131 0.02141 0.02143 0.02148 0.02170 0.02176 0.02182 0.02194 0.02197 0.02200 0.02205 0.02220 0.02223 0.02239 0.03708 0.04448 0.07661 0.11211 0.13031 0.14271 0.15763 0.15962 0.15998 0.15999 0.16000 0.16000 0.16000 0.16004 0.16012 0.16016 0.16026 0.16360 0.17096 0.19105 0.22026 0.22470 0.22520 0.22912 0.23522 0.23556 0.24104 0.24572 0.24708 0.24740 0.24844 0.25000 0.25057 0.25069 0.25270 0.26959 0.29547 0.30415 0.31468 0.32036 0.35087 0.35096 0.35121 0.35150 0.35191 0.35201 0.35243 0.35327 0.35533 0.38166 0.39196 0.41400 0.41725 0.41897 0.42269 0.42886 0.43691 0.44570 0.44872 0.45692 0.45749 0.45761 0.45998 0.46053 0.46194 0.46290 0.46589 0.46757 0.47242 0.47547 0.48058 0.49343 0.49780 0.52824 0.52837 0.52855 0.53693 0.94849 RFO step: Lambda=-1.16522548D-07. 1 2 0.00091934 0.00000042 0.00000283 0.00000282 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 R37 R38 R39 R40 R41 R42 R43 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 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.94563 2.69995 2.65988 2.66035 2.35623 2.64985 1.86958 2.65105 1.86926 2.62661 1.92014 1.92033 2.89170 2.86338 2.86513 2.66552 2.64245 2.67323 2.68345 2.67931 2.67714 2.79366 2.66944 2.66585 2.65996 2.70114 2.07123 2.64933 2.06929 2.65446 2.06914 2.65280 2.06903 2.71138 2.66264 2.07015 2.65791 2.06349 2.07230 2.68035 2.06522 2.68480 2.07263 1.92176 2.06404 1.94095 1.93574 2.11035 2.11098 2.06177 1.77786 1.86626 1.86316 1.99308 1.99276 1.95229 1.92334 2.23798 2.12186 2.11645 2.11899 2.04542 2.11835 2.11702 2.04535 1.92345 2.10557 2.25417 2.14332 2.00489 2.13494 2.13818 2.00782 2.13716 2.12900 1.87835 2.27583 2.06796 2.11284 2.10238 2.12883 2.07269 2.08160 2.12658 2.07352 2.08302 2.07289 2.09506 2.11524 2.10039 2.09371 2.08908 2.07256 2.07440 2.13622 2.07250 2.10361 2.10707 2.10901 2.09655 2.07762 2.07962 2.12559 2.07790 2.08003 2.09904 2.10406 2.14293 2.03529 2.10496 2.03693 2.14153 2.10471 0.00465 2.10101 -2.09005 3.13702 -0.00411 0.10100 -3.03078 -0.10103 3.03313 -0.03697 3.11005 3.11069 -0.03684 -3.13483 0.00666 -0.00796 3.13353 -0.00352 3.13624 -2.00841 1.13136 1.99756 -1.14586 1.78577 -1.28059 -2.54507 0.67176 -0.24810 2.96872 -1.78767 1.27634 2.54521 -0.67396 0.24808 -2.97109 0.00130 3.14048 -3.13861 0.00057 -3.13917 -0.00009 0.00041 3.13949 0.08651 -3.06562 -3.12727 0.00379 3.06627 -0.06280 -0.00303 -3.13209 -0.08607 3.06351 3.13005 -0.00356 -3.06396 0.06542 0.00316 3.13255 0.00179 -3.13928 -3.13712 0.00499 -0.00055 -3.14074 3.13812 -0.00206 3.13385 -0.00794 0.00202 -3.13978 -3.13631 0.00872 -0.00214 -3.14030 3.14012 -0.00137 0.00102 -3.14047 -0.00349 -3.13200 3.12552 -0.00299 0.00287 3.13393 -3.12645 0.00461 -0.00044 -3.14028 3.13973 -0.00011 -3.14008 -0.00022 0.00141 3.14127 3.13847 -0.00876 -0.00292 3.13304 -3.13900 0.00839 -0.00085 -3.13664 -3.13738 0.00951 -0.00851 3.13838 3.13896 -0.00879 0.00792 -3.13983 0.00016 -0.00006 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 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0.00001 0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00008 -0.00015 0.00026 0.00019 0.00001 0.00009 -0.00032 -0.00024 0.00008 -0.00009 -0.00017 -0.00034 0.00019 -0.00015 0.00043 0.00009 0.00004 -0.00005 0.00003 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00010 -0.00009 -0.00003 -0.00003 -0.00007 -0.00005 0.00008 0.00011 -0.00001 0.00000 0.00000 0.00000 0.00030 0.00017 0.00022 0.00009 -0.00027 -0.00022 0.00007 0.00012 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00020 -0.00001 -0.00020 -0.00001 0.00013 0.00009 0.00011 0.00007 0.00006 -0.00013 0.00018 0.00000 -0.00005 0.00000 -0.00010 -0.00005 0.00135 -0.00069 0.00018 0.00018 0.00015 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00031 -0.00029 -0.00006 0.00002 -0.00003 0.00009 0.00000 0.00006 0.00009 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00007 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00005 -0.00001 0.00001 -0.00001 -0.00006 -0.00012 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00033 -0.00028 -0.00025 0.00023 0.00028 0.00020 0.00016 -0.00028 0.00012 -0.00011 0.00015 -0.00005 -0.00012 0.00016 -0.00005 0.00003 -0.00011 0.00008 0.00001 -0.00010 0.00009 -0.00001 -0.00007 0.00008 0.00017 0.00019 -0.00036 -0.00004 -0.00002 0.00005 -0.00003 -0.00007 0.00010 0.00000 -0.00006 0.00007 0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00005 -0.00007 -0.00001 0.00008 -0.00005 0.00007 -0.00001 0.00005 -0.00004 -0.00001 0.00003 0.00005 -0.00008 0.00001 0.00001 -0.00002 0.00004 -0.00006 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00004 0.00009 -0.00005 -0.00013 0.00003 0.00011 0.00011 -0.00006 -0.00017 0.00044 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00045 0.00042 -0.00034 -0.00038 -0.00103 -0.00094 -0.00148 -0.00139 -0.00066 -0.00058 0.00103 0.00089 0.00144 0.00130 0.00065 0.00051 -0.00006 -0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00041 0.00025 0.00034 0.00017 -0.00030 -0.00019 -0.00021 -0.00010 -0.00038 -0.00037 -0.00026 -0.00025 0.00045 0.00020 0.00032 0.00007 0.00007 -0.00009 0.00004 -0.00012 0.00000 0.00000 0.00004 0.00003 -0.00022 -0.00026 -0.00007 -0.00011 0.00006 0.00008 0.00006 0.00008 0.00001 0.00001 0.00001 0.00002 0.00015 0.00010 0.00004 -0.00001 -0.00019 -0.00023 0.00006 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00011 0.00000 -0.00007 0.00004 0.00014 0.00008 0.00012 0.00006 0.00007 -0.00004 0.00012 0.00001 -0.00008 -0.00002 -0.00004 0.00002 2.94698 2.69926 2.66006 2.66053 2.35638 2.64986 1.86958 2.65107 1.86927 2.62662 1.92013 1.92033 2.89167 2.86307 2.86484 2.66546 2.64247 2.67320 2.68354 2.67931 2.67720 2.79375 2.66943 2.66586 2.65993 2.70113 2.07121 2.64925 2.06929 2.65442 2.06914 2.65280 2.06903 2.71135 2.66259 2.07013 2.65790 2.06348 2.07230 2.68041 2.06521 2.68481 2.07262 1.92170 2.06393 1.94094 1.93573 2.11035 2.11099 2.06176 1.77753 1.86598 1.86291 1.99331 1.99304 1.95249 1.92350 2.23770 2.12198 2.11635 2.11914 2.04537 2.11823 2.11718 2.04530 1.92348 2.10546 2.25424 2.14332 2.00478 2.13503 2.13817 2.00775 2.13724 2.12917 1.87855 2.27547 2.06792 2.11283 2.10243 2.12880 2.07262 2.08170 2.12658 2.07345 2.08309 2.07292 2.09504 2.11522 2.10044 2.09372 2.08903 2.07249 2.07440 2.13630 2.07244 2.10368 2.10706 2.10906 2.09651 2.07761 2.07965 2.12564 2.07782 2.08005 2.09905 2.10404 2.14296 2.03523 2.10498 2.03695 2.14149 2.10473 0.00467 2.10101 -2.09010 3.13711 -0.00416 0.10087 -3.03076 -0.10092 3.03323 -0.03703 3.10988 3.11113 -0.03634 -3.13483 0.00666 -0.00797 3.13351 -0.00349 3.13623 -2.00795 1.13177 1.99722 -1.14624 1.78474 -1.28153 -2.54655 0.67036 -0.24877 2.96815 -1.78664 1.27724 2.54665 -0.67266 0.24873 -2.97058 0.00123 3.14044 -3.13864 0.00057 -3.13914 -0.00006 0.00040 3.13947 0.08692 -3.06537 -3.12693 0.00396 3.06597 -0.06298 -0.00324 -3.13219 -0.08645 3.06313 3.12979 -0.00381 -3.06351 0.06562 0.00348 3.13262 0.00187 -3.13937 -3.13708 0.00487 -0.00055 -3.14074 3.13816 -0.00203 3.13363 -0.00820 0.00195 -3.13989 -3.13624 0.00880 -0.00209 -3.14023 3.14012 -0.00136 0.00103 -3.14045 -0.00334 -3.13190 3.12555 -0.00301 0.00267 3.13370 -3.12639 0.00464 -0.00044 -3.14027 3.13974 -0.00010 -3.14008 -0.00023 0.00141 3.14126 3.13835 -0.00876 -0.00299 3.13308 -3.13886 0.00848 -0.00073 -3.13658 -3.13731 0.00947 -0.00839 3.13840 3.13888 -0.00881 0.00789 -3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000014 0.004792 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.003894e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 7 14 12 13 14 25 38 26 39 19 36 37 8 9 10 11 15 12 16 13 17 14 18 20 21 19 27 23 28 24 29 22 30 22 25 31 26 32 33 25 34 26 35 1.5588 1.4288 1.4075 1.4078 1.2469 1.4022 0.9893 1.4029 0.9892 1.3899 1.0161 1.0162 1.5302 1.5152 1.5162 1.4105 1.3983 1.4146 1.42 1.4178 1.4167 1.4783 1.4126 1.4107 1.4076 1.4294 1.096 1.402 1.095 1.4047 1.0949 1.4038 1.0949 1.4348 1.409 1.0955 1.4065 1.092 1.0966 1.4184 1.0929 1.4207 1.0968 -DE/DX = 0.0002|-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 = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 7 12 25 26 19 19 36 1 1 1 8 8 9 7 7 11 7 7 12 7 7 13 8 8 14 2 2 9 2 2 10 1 1 3 8 8 19 9 9 23 10 10 24 11 11 22 6 6 15 12 12 25 13 13 26 18 18 19 16 16 25 17 17 26 4 4 20 5 5 21 1 2 4 5 6 6 6 7 7 7 7 7 7 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 13 38 39 36 37 37 8 9 10 9 10 10 11 15 15 12 16 16 13 17 17 14 18 18 9 20 20 10 21 21 3 11 11 19 27 27 23 28 28 24 29 29 22 30 30 15 22 22 25 31 31 26 32 32 19 33 33 25 34 34 26 35 35 20 23 23 21 24 24 110.1087 118.2611 111.2084 110.91 120.914 120.95 118.1308 101.8641 106.9287 106.7511 114.1949 114.1767 111.8581 110.1992 128.227 121.5737 121.2639 121.4093 117.1938 121.3723 121.2963 117.19 110.2055 120.6401 129.1542 122.803 114.8715 122.323 122.5086 115.0396 122.4504 121.9829 107.6217 130.3953 118.4855 121.0569 120.4575 121.973 118.7564 119.2667 121.8442 118.8038 119.3483 118.768 120.0378 121.1941 120.3437 119.9609 119.6953 118.7491 118.8546 122.3963 118.7453 120.5281 120.7263 120.8373 120.1238 119.0389 119.1535 121.7874 119.055 119.1771 120.2662 120.554 122.7806 116.6134 120.6052 116.7077 122.7006 120.5909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 14 14 14 7 7 13 13 12 12 38 38 39 39 36 36 37 37 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 7 7 15 15 7 7 11 11 7 7 16 16 7 7 12 12 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 2 2 9 9 2 2 10 10 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 6 6 15 15 12 12 31 31 13 13 32 32 16 16 34 34 17 17 35 1 1 1 1 1 2 2 2 2 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 14 14 12 12 13 13 25 25 26 26 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 9 10 3 11 9 20 10 21 20 23 21 24 15 22 15 22 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 19 27 19 27 2 20 2 20 23 28 23 28 2 21 2 21 24 29 24 29 1 3 1 3 22 30 22 30 25 31 25 31 26 32 26 32 6 22 6 22 25 34 25 34 26 35 26 35 19 33 19 33 18 33 18 33 4 23 4 23 5 24 5 24 4 20 4 20 5 21 5 0.2667 120.3791 -119.7511 179.738 -0.2355 5.7867 -173.6512 -5.7885 173.7854 -2.1184 178.1928 178.2294 -2.1106 -179.6128 0.3814 -0.4559 179.5382 -0.2019 179.6933 -115.0733 64.8219 114.4517 -65.6531 102.317 -73.3723 -145.8219 38.4887 -14.2153 170.0954 -102.4257 73.1291 145.8299 -38.6153 14.2141 -170.2311 0.0742 179.936 -179.8291 0.0326 -179.8612 -0.0053 0.0234 179.8793 4.9564 -175.6471 -179.1795 0.217 175.6843 -3.598 -0.1734 -179.4557 -4.9315 175.526 179.3384 -0.2041 -175.5522 3.7484 0.1813 179.4819 0.1028 -179.8676 -179.7439 0.2857 -0.0316 -179.951 179.8012 -0.1183 179.5565 -0.455 0.1156 -179.8959 -179.697 0.4997 -0.1228 -179.9261 179.9154 -0.0787 0.0587 -179.9355 -0.1998 -179.4502 179.0789 -0.1715 0.1642 179.5612 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 334.21769999999975 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0.85948 0.94796 0.88199 1.07464 1.15260 1.25726 0.26448 0.37476 0.45822 1.13223 0.85949 0.94741 0.88120 1.20956 0.99076 1.28528 0.41956 0.19070 0.49053 1.15903 0.83141 0.81036 0.76427 0.98290 1.22389 0.94448 0.21950 0.57166 0.20342 1.17432 0.81351 0.73380 0.65543 0.92067 0.92696 0.72686 -0.06137 0.19159 0.04446 1.17430 0.81362 0.75488 0.39317 0.91218 0.77113 0.94947 -0.22369 0.18682 -0.18127 1.17421 0.81386 0.74114 0.37319 0.88153 0.90532 0.86418 -0.16613 -0.11957 0.13926 1.17421 0.81386 0.74138 0.37175 0.88226 0.90467 0.86370 -0.16525 -0.11824 0.13959 1.17417 0.81380 0.74698 0.43441 0.94070 0.83791 0.91083 -0.12071 0.25476 -0.00046 1.17433 0.81374 0.76943 0.31733 0.91380 0.81473 0.84939 0.10126 -0.02866 0.16522 1.17433 0.81375 0.76914 0.31937 0.91564 0.81482 0.84775 0.08542 -0.02178 0.16768 1.17446 0.81381 0.80103 0.17484 0.81758 0.76032 0.94019 0.16948 0.15346 0.10921 1.17420 0.81398 0.73969 0.56086 0.91903 0.82435 0.93674 0.16185 0.24159 0.26603 1.17435 0.81396 0.75296 0.56110 0.91694 0.91523 0.79471 0.19947 0.00529 0.20685 1.17435 0.81395 0.75256 0.55796 0.91693 0.91421 0.79633 0.19329 0.02464 0.20207 1.17435 0.81395 0.75382 0.54993 0.95071 0.73913 0.94126 0.13233 0.21170 0.11461 1.17443 0.81399 0.77219 0.28737 0.95798 0.77296 0.83519 -0.30224 0.17897 -0.08457 1.17419 0.81406 0.73664 0.56278 0.91270 0.90907 0.86493 0.23244 0.11545 0.26490 1.17421 0.81407 0.74069 0.55470 0.92403 0.90087 0.85295 0.21854 0.10532 0.24283 1.17428 0.81409 0.74420 0.55881 0.92465 0.80904 0.91952 0.12597 0.26241 0.12832 1.17427 0.81409 0.74538 0.54055 0.88414 0.94872 0.82695 0.09547 0.15323 0.21653 1.17425 0.81409 0.74123 0.54525 0.89160 0.93452 0.84262 0.08871 0.20507 0.23265 1.17438 0.81398 0.77888 0.27079 0.89449 0.83462 0.83876 -0.06156 -0.00395 0.11440 1.17438 0.81399 0.77852 0.27189 0.88256 0.84876 0.83802 -0.02599 -0.06704 0.12002 0.51785 0.23665 0.51737 0.22860 0.51755 0.23119 0.51633 0.21030 0.51411 0.23558 0.51013 0.20768 0.51808 0.24920 0.51404 0.22842 0.51780 0.25575 0.49677 0.19290 0.49670 0.19127 0.49317 0.14868 0.49256 0.14818 -0.8295 -1.7613 -7.2154 7.4735 -131.8902 -134.2233 -151.8079 6.5717 15.1576 -6.3007 7.4169 5.0839 -12.5008 6.5717 15.1576 -6.3007 -41.6133 -151.4987 -115.3269 19.8322 62.1590 -82.7137 -10.0769 8.3260 32.8182 -28.5758 -4083.9224 -4099.9700 -1563.8324 326.5695 180.5365 -154.7288 -119.3952 316.0314 1.3184 -1551.9003 -961.4475 -1070.4744 -106.5759 -71.1833 27.1440 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 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:22,23,24,18,16,17,15,20,21,19,25,26,11,9,10,8,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s6s15;s12;s13;s18s19;s16;s17;s4s20s23;s5s21s24;s15;s16;s17;s18;s20;s21;s22;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.820196 0.000000 2.341613 6.159326 0.000000 6.320423 4.843181 8.040437 0.000000 6.325387 4.765180 8.056562 9.583659 0.000000 6.088441 7.190198 6.647410 8.628313 8.699961 0.000000 1.558763 2.967584 3.639803 5.758453 5.760116 5.076385 0.000000 2.398354 4.330427 3.586176 6.560128 6.588295 3.705323 1.530224 0.000000 2.470053 2.477845 4.559066 4.245813 6.472386 5.624221 1.515236 2.556967 0.000000 2.467951 2.477409 4.549235 6.503531 4.246774 5.632682 1.516162 2.557482 2.511042 0.000000 2.346418 5.380402 2.475737 7.355919 7.389447 4.208986 2.412829 1.410534 3.489107 3.484471 0.000000 3.429706 1.407546 5.682796 3.733588 6.042361 6.669134 2.553803 3.804932 1.414612 2.839240 4.818250 0.000000 3.432205 1.407797 5.678888 6.107101 3.681345 6.678968 2.558750 3.809296 2.843594 1.417830 4.819036 2.416517 0.000000 1.428752 5.161837 1.246862 7.245124 7.264376 5.670640 2.449986 2.369714 3.474822 3.467844 1.478342 4.666307 4.665240 0.000000 3.776422 4.908295 4.865557 6.896914 6.940078 2.445903 2.635328 1.398323 3.305191 3.311475 2.451607 4.401157 4.409192 3.699944 0.000000 3.161924 3.737677 4.733025 3.686574 7.885475 5.610681 2.560286 3.012849 1.420019 3.841860 3.681090 2.419423 4.258897 3.777077 3.605034 0.000000 3.153056 3.735186 4.708743 7.911246 3.740691 5.627425 2.556809 3.010114 3.837914 1.416682 3.667989 4.251545 2.419271 3.758885 3.614899 5.070811 0.000000 3.727345 6.705314 3.181662 8.379681 8.429748 3.730956 3.754971 2.452761 4.740658 4.737236 1.412609 6.103956 6.105257 2.611155 2.862719 4.708129 4.697835 0.000000 4.763142 6.335478 5.264535 7.980526 8.041236 1.389941 3.899500 2.430018 4.605644 4.610863 2.819126 5.781670 5.789061 4.281933 1.429384 4.645582 4.654632 2.468650 0.000000 4.602639 2.375191 6.723344 2.468001 7.124080 7.554355 3.861545 4.983856 2.474930 4.245760 5.955580 1.410706 3.666805 5.786925 5.458241 2.818751 5.653810 7.179350 6.774224 0.000000 4.601196 2.374995 6.711322 7.204826 2.391638 7.568832 3.863720 4.986262 4.247137 2.476537 5.951989 3.665503 1.407589 5.779924 5.467794 5.658106 2.821371 7.176792 6.783299 4.740292 0.000000 4.728661 7.100806 4.560378 8.653251 8.715090 2.445917 4.321993 2.807130 5.184260 5.184871 2.423805 6.498987 6.503096 3.844485 2.476640 5.106081 5.105142 1.403800 1.434798 7.524712 7.527594 0.000000 4.394571 4.214681 5.921301 2.400005 8.757635 6.615525 3.855982 4.389429 2.467855 4.973861 5.055492 2.809715 5.085000 5.076698 4.819698 1.401963 6.293409 6.009185 5.810243 2.456028 6.422408 6.332165 0.000000 4.387070 4.212052 5.894780 8.804009 2.477924 6.639414 3.854893 4.389567 4.971962 2.465762 5.044290 5.079307 2.806497 5.059088 4.833569 6.295559 1.404678 6.000279 5.823989 6.419465 2.455728 6.334153 7.425090 0.000000 4.984238 3.673719 6.813346 1.402239 8.415506 7.523917 4.358156 5.208355 2.845066 5.127582 6.041869 2.426409 4.838025 5.945189 5.623793 2.432021 6.530607 7.128427 6.778065 1.409008 6.028626 7.443632 1.418382 7.470537 0.000000 4.979726 3.670817 6.793139 8.484244 1.402876 7.545950 4.358897 5.210362 5.126868 2.845003 6.034906 4.833566 2.421525 5.932729 5.637037 6.533477 2.436686 7.123341 6.791338 6.025990 1.406504 7.447347 7.471353 1.420736 7.245686 0.000000 4.328584 4.520402 5.761654 6.573551 6.614224 2.699196 2.922503 2.176685 3.291348 3.303254 3.447451 4.105002 4.117173 4.544878 1.096046 3.716469 3.736985 3.958764 2.198350 5.078369 5.095531 3.473943 4.756061 4.782429 5.348102 5.372240 0.000000 3.149007 4.637085 4.217247 4.558278 8.423273 5.091428 2.757583 2.695752 2.170635 4.218704 3.054493 3.412567 4.926151 3.326132 3.288447 1.095021 5.253612 3.880693 4.061052 3.913732 6.327374 4.305759 2.159999 6.583818 3.423570 7.034607 3.676381 0.000000 3.139199 4.634486 4.188815 8.430429 4.634395 5.109731 2.753392 2.691663 4.213997 2.168099 3.037497 4.918080 3.413223 3.304284 3.298680 5.252685 1.094944 3.867235 4.070954 6.322256 3.916278 4.303983 6.580472 2.163254 7.030383 3.428550 3.696854 5.205594 0.000000 4.235705 7.555984 3.024541 9.111960 9.163979 4.624844 4.589057 3.442644 5.576367 5.571373 2.177763 6.947505 6.947484 2.900920 3.957462 5.467573 5.453752 1.094886 3.467991 8.000578 7.995499 2.182103 6.725892 6.712178 7.894098 7.885045 5.053492 4.575193 4.557730 0.000000 5.442304 2.551216 7.625018 2.766820 7.074442 8.430484 4.716543 5.919564 3.451175 4.825946 6.932472 2.163734 3.953159 6.710944 6.355557 3.913732 6.187597 8.186739 7.707229 1.095478 4.762525 8.517789 3.462965 6.754677 2.199850 6.136349 5.875543 5.008693 6.975779 9.018126 0.000000 5.453945 2.579947 7.623620 7.205932 2.613925 8.451507 4.733378 5.933480 4.850448 3.461467 6.939487 3.981294 2.176043 6.715345 6.374746 6.215962 3.913300 8.192941 7.724125 4.794444 1.091954 8.528384 6.785869 3.448930 6.170348 2.177166 5.902249 7.002247 5.008207 9.021237 4.564688 0.000000 5.761795 8.187611 5.321281 9.567636 9.638903 2.672543 5.417743 3.903623 6.252265 6.253331 3.423433 7.571680 7.576078 4.767733 3.463895 6.081345 6.081712 2.172189 2.188310 8.559794 8.563385 1.096617 7.244926 7.248459 8.407852 8.412902 4.373535 5.218263 5.218166 2.521270 9.561620 9.571912 0.000000 5.160507 5.306632 6.371238 2.594517 9.832527 6.931902 4.742985 5.057322 3.464463 5.966702 5.563248 3.902383 6.161014 5.636483 5.403996 2.184957 7.239524 6.340864 6.198641 3.436657 7.508135 6.620700 1.092865 8.424027 2.170662 8.532729 5.413841 2.513119 7.430587 6.973366 4.358716 7.877408 7.431282 0.000000 5.138577 5.308670 6.319771 9.874184 2.746363 6.940036 4.729695 5.038767 5.957047 3.455763 5.527870 6.154209 3.903270 5.596626 5.401180 7.231432 2.174644 6.304602 6.192827 7.505822 3.450085 6.597724 8.416308 1.096788 8.528942 2.192191 5.429116 7.419877 2.494144 6.930005 7.850730 4.357767 7.409198 9.387212 0.000000 6.859732 8.188252 7.148021 9.475508 9.560714 1.016092 5.967225 4.527433 6.548744 6.558650 4.803952 7.642087 7.653236 6.282239 3.372035 6.442927 6.462913 4.051236 2.101316 8.510086 8.527036 2.654618 7.426828 7.455308 8.407367 8.433527 3.712636 5.821961 5.844094 4.776070 9.406836 9.429192 2.445093 7.648772 7.661546 0.000000 6.434952 6.968416 7.292385 8.401927 8.479469 1.016195 5.233449 4.044678 5.629864 5.644100 4.817839 6.507397 6.521854 6.224976 2.659441 5.686886 5.715532 4.563508 2.101763 7.319508 7.342885 3.373951 6.581525 6.620737 7.347008 7.382549 2.479783 5.337474 5.368164 5.524470 8.117386 8.146688 3.686667 6.944998 6.974439 1.743204 0.000000 6.807840 4.817408 8.659664 0.989338 9.467878 9.288785 6.220313 7.155354 4.726274 6.770330 8.021189 3.933750 6.171273 7.853401 7.496679 4.413959 8.181015 9.114595 8.658482 2.536906 7.127342 9.394284 3.245832 8.944858 1.987159 8.469937 7.087085 5.368870 8.804926 9.872873 2.416260 6.979160 10.341033 3.567798 10.033681 10.173326 8.998267 0.000000 6.704882 5.595633 8.225243 10.422710 0.989172 8.817515 6.214275 6.885499 7.092217 4.718572 7.579948 6.808005 4.401590 7.495098 7.206918 8.489472 3.929998 8.513414 8.184958 7.960779 3.233595 8.781486 9.452662 2.538324 9.210992 1.984201 6.959083 8.932335 4.652970 9.192968 7.978901 3.585198 9.642006 10.510550 2.384886 9.615318 8.648055 10.354626 0.000000 0.2074044 0.1977368 0.1313493 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= 274 275 275 275 275 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 14352 LenP2D= 45668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.88D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 274 274 274 274 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1198.88502060187 -1198.88437535187 0.000645250001 -1199.10957084556 -0.225195493694 -1198.48795198587 0.621618859691 -1199.25037575275 -0.762423766879 -1199.29192554312 -0.041549790375 -1199.29889072403 -0.006965180908 -1199.29919838787 -0.000307663838 -1199.29923110619 -0.000032718319 -1199.29923782551 -0.000006719323 -1199.29912565933 0.000112166184 -1199.29912597611 -0.000000316779 -1199.29912593000 0.000000046104 -1199.29912626200 -0.000000332001 -1199.29912630326 -0.000000041251 -1199.29912630439 -0.000000001130 -1199.29912630445 -0.000000000064 -1199.29912630451 -0.000000000063 -1199.29912630 18 1.195350879451e+03 -7.320679635721e+03 2.666231871893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.26337636e-01 -6.92965543e-01 -2.83877627e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 7 6 6 6 6 6 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 0.033209698 0.000124951 0.040054260 0.017195219 -0.000416196 -0.011786924 -0.015857537 -0.000253261 0.051997264 0.001597362 0.029316855 0.002007443 0.025695422 -0.011423517 -0.012077445 0.003439229 -0.000116699 0.019012876 0.010718118 0.000116025 -0.004673116 -0.006359040 -0.000057395 -0.022830064 -0.004942521 -0.010095361 0.000255430 -0.006580326 0.008826665 0.001156485 -0.001656726 -0.000072067 0.011147766 -0.001623718 0.018975906 0.002757502 -0.000513688 -0.022156583 0.002629812 -0.013582877 0.000114689 -0.035881176 0.019647757 0.000116027 0.000275431 0.000439659 0.001218354 -0.001485321 -0.001731363 -0.000484566 -0.000381972 -0.013795663 -0.000119641 -0.008668670 -0.009578255 0.000008853 -0.038995733 0.006712918 -0.007385225 -0.004789790 0.013981702 0.001180555 -0.007836302 -0.016245504 -0.000167446 0.008973649 -0.017141609 0.009512379 0.009684404 -0.019764331 0.001308833 0.009817803 -0.002958928 -0.017123920 -0.000622418 -0.005262345 0.015727695 0.000599411 0.004616438 0.000065022 -0.005907600 -0.004212707 -0.001960411 0.002737143 -0.004476774 0.002416360 0.002800582 -0.003631053 0.000001789 0.006236969 0.005619446 -0.003500071 -0.002690571 0.003523916 0.001081247 -0.001381868 -0.005025814 -0.000005127 -0.004009662 0.000362335 0.005274956 0.000649379 -0.002223769 -0.007156781 0.002203227 -0.002680319 0.000037067 -0.003177340 0.001267795 0.000061782 -0.004146948 0.014763308 0.002350278 -0.007095677 -0.002945457 -0.015342017 0.003441762 0.051997264 0.012111817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1199.32377644535 -1199.32381958195 -0.000043136603 -1199.32381871778 0.000000864172 -1199.32381979570 -0.000001077919 -1199.32381986069 -0.000000064986 -1199.32381988967 -0.000000028981 -1199.32381989040 -0.000000000737 -1199.32381989051 -0.000000000111 -1199.32381989053 -0.000000000015 -1199.32381989 9 1.193706019500e+03 -7.246992579798e+03 2.630634464461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822467 -18.803265 -18.802685 -18.783454 -18.742624 -14.032740 -10.010859 -9.990523 -9.982761 -9.982416 -9.982264 -9.981685 -9.977925 -9.933633 -9.926290 -9.925963 -9.924679 -9.921896 -9.921723 -9.920875 -9.918283 -9.918240 -9.918028 -9.917736 -9.912441 -9.909632 -1.009311 -0.981828 -0.981095 -0.979411 -0.917440 -0.866047 -0.797729 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0.290647 0.293448 0.297442 0.299436 0.302161 0.305585 0.310553 0.323411 0.334782 0.338110 0.338831 0.343780 0.346238 0.352135 0.357016 0.359674 0.363451 0.366132 0.373578 0.375523 0.380556 0.386719 0.388641 0.398726 0.399997 0.403401 0.408473 0.412809 0.418049 0.424671 0.429718 0.432884 0.437662 0.449867 0.459228 0.464687 0.470989 0.474157 0.485870 0.489450 0.499284 0.507626 0.518422 0.522014 0.526561 0.528353 0.532198 0.560657 0.567332 0.571678 0.584845 0.604809 0.608010 0.613989 0.619400 0.625213 0.625886 0.633349 0.665783 0.668972 0.684308 0.687267 0.692614 0.694794 0.700348 0.707626 0.715066 0.738235 0.747361 0.749532 0.792592 0.803259 0.812806 0.817130 0.841226 0.845529 0.857085 0.859042 0.869994 0.882590 0.887231 0.899609 0.908008 0.916406 0.938693 0.942071 0.943874 0.964649 0.969203 0.980802 0.983692 0.993138 0.997710 1.002162 1.011668 1.021950 1.034041 1.058688 1.080215 1.082928 1.089741 1.113984 1.146940 1.165543 1.174157 1.195995 1.209843 1.231647 1.241643 1.262069 1.319333 1.344831 1.370203 1.373831 1.430806 1.450884 1.475215 1.501446 1.702351 1.704231 1.719408 1.798980 1.820267 22.236109 22.372528 22.386121 22.490953 22.514924 22.532730 22.553068 22.569416 22.581701 22.585755 22.643789 22.672705 22.677908 22.701305 22.706663 22.707183 22.759653 22.780310 22.791724 22.802376 31.471458 41.502703 41.511401 41.547766 41.560086 41.591094 29.114868 29.116830 29.116819 29.115500 29.117065 22.046766 15.955783 15.957032 15.954491 15.957156 15.954578 15.957166 15.957718 15.951461 15.954543 15.952741 15.952721 15.955041 15.954107 15.953319 15.954089 15.951218 15.954365 15.952965 15.952803 15.954196 2.539416 2.583595 2.584649 2.437498 2.664491 1.854035 1.602526 1.682267 1.610059 1.682142 1.704177 1.697683 1.717327 1.794836 1.711527 1.832716 1.711178 1.519937 1.645777 1.656557 1.549796 1.793261 1.607159 1.483915 1.385327 1.447763 1.732299 1.605731 1.574465 1.554394 1.463926 1.533082 1.676894 1.479372 1.338905 1.259633 1.308950 1.445522 1.621885 1.473708 1.784981 1.250300 1.564380 1.297480 1.641388 2.138864 1.649791 1.720693 1.603760 2.172220 2.003285 1.517569 2.182482 2.002047 1.443297 1.702733 1.368793 1.360715 2.015617 1.948094 1.942564 1.786826 1.879426 1.591982 1.881442 1.647975 1.445246 1.540572 1.670081 1.904001 2.006607 1.525346 1.452631 1.285094 2.254140 2.252970 1.288420 1.537694 1.397549 1.822385 1.785051 1.733593 1.629121 1.444240 1.413259 1.988336 1.440872 1.782914 1.690667 1.700630 1.762463 1.752685 2.133110 1.653244 1.745524 1.684133 2.302203 1.519351 1.392525 1.250320 1.768544 1.449513 1.916761 1.153403 1.343047 1.533703 1.609202 1.273476 1.620058 1.414142 1.436377 1.333358 1.443681 1.586169 1.789274 1.674886 1.674260 1.638047 1.834443 2.044133 2.036970 1.481607 1.696161 1.602247 1.700119 1.519990 1.861623 1.880918 1.751089 1.856384 2.189314 2.038074 2.410238 2.271908 1.741851 1.808512 1.925030 2.158188 1.623817 2.521619 2.177429 1.992874 1.756637 1.958797 2.182438 1.949336 1.781599 2.347812 2.445996 1.896848 1.848542 2.429507 1.866494 2.153951 2.145544 1.982001 2.053851 2.005534 2.725148 2.053813 2.342810 1.694454 2.410030 2.435701 2.821866 3.390517 3.083170 2.919388 2.306762 2.375323 2.058586 2.629502 2.348418 2.473300 2.547302 2.538032 2.377006 2.848719 2.285145 2.297372 2.226225 2.539800 2.724809 2.606257 2.618107 2.753087 2.644525 2.754338 2.681186 2.715503 2.986268 3.037214 2.683304 2.710813 2.691334 2.904508 2.692020 2.637035 2.785604 2.754189 2.808058 2.883194 2.846986 2.758445 2.853399 2.866381 2.943024 3.001185 2.716457 2.818455 2.802042 2.966115 2.884162 2.706993 2.940620 2.657127 2.876787 2.738630 2.985385 2.784709 3.080648 2.832686 2.872728 3.041545 3.367598 3.370614 3.361148 3.024334 3.081295 5.112747 5.109278 5.060321 5.423637 5.480082 57.409428 57.406694 57.407122 57.406133 57.405742 57.406381 57.403227 57.404261 57.406146 57.405430 57.409687 57.400497 57.399240 57.399438 57.398379 57.401814 57.400199 57.388127 57.377669 57.397051 80.071206 105.845772 105.845561 105.843999 105.843700 105.838562 1.193706019500D+03 PT7523S 2017-07-29T05:41:28.000+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 36 37 38 39 O O O O O N C C C C C 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 -0.220869 -0.241980 -0.204431 -0.403632 -0.406718 -0.710914 -0.126234 0.449391 0.393002 0.392077 0.007626 0.109420 0.113895 0.085629 -0.638316 -0.340851 -0.346292 -0.381788 0.593721 -0.587156 -0.528223 -0.461280 -0.399341 -0.469978 0.345222 0.364874 0.245505 0.254031 0.251261 0.273368 0.250313 0.282195 0.232719 0.257537 0.226443 0.310337 0.312029 0.358148 0.359258 0.00000 -14.03274 -10.01086 -9.99052 -9.98276 -9.98242 -9.98226 -9.98168 -9.97793 -9.93363 -9.92629 -9.92596 -9.92468 -9.92190 -9.92172 -9.92087 -9.91828 -9.91824 -9.91803 -9.91774 -9.91244 -9.90963 -1.00931 -0.98183 -0.98110 -0.97941 -0.91744 -0.86605 -0.79773 -0.79646 -0.78566 -0.73791 -0.71080 -0.69806 -0.69206 -0.68815 -0.67896 -0.62925 -0.60038 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13256 0.85905 0.96079 0.93165 1.06636 1.25807 1.03863 0.25658 0.46089 0.26548 1.13228 0.85936 0.94396 0.91122 1.18998 0.97602 1.28269 0.35966 0.15746 0.46107 1.13254 0.85914 0.97810 0.85130 1.24829 1.02664 1.09823 0.41435 0.37201 0.24137 1.13231 0.85944 0.94920 0.89852 1.02655 1.11940 1.30863 0.22910 0.37809 0.52518 1.13231 0.85944 0.94916 0.89836 1.16788 0.97625 1.31046 0.40589 0.19998 0.52706 1.15903 0.83140 0.81152 0.76146 0.98357 1.21747 0.95429 0.22654 0.55793 0.19688 1.17443 0.81348 0.72825 0.71284 0.91043 0.91680 0.70137 -0.03467 0.12697 0.03650 1.17435 0.81368 0.74980 0.45808 0.89762 0.76506 0.93724 -0.18695 0.23402 -0.21506 1.17423 0.81391 0.74109 0.39347 0.88748 0.90358 0.84528 -0.22874 -0.11426 0.22585 1.17424 0.81392 0.74148 0.39276 0.88788 0.90355 0.84388 -0.22323 -0.11618 0.22765 1.17424 0.81387 0.74293 0.47340 0.92487 0.83167 0.89312 -0.13955 0.25584 -0.03998 1.17441 0.81375 0.76954 0.35924 0.91243 0.80102 0.82827 0.02768 -0.02436 0.18643 1.17441 0.81376 0.76953 0.35963 0.91339 0.80161 0.82658 0.01603 -0.01946 0.19419 1.17460 0.81383 0.79936 0.24439 0.80013 0.74132 0.91386 0.16733 0.16214 0.09321 1.17425 0.81402 0.73841 0.57745 0.90299 0.82047 0.93087 0.14674 0.24378 0.27658 1.17438 0.81397 0.75343 0.56915 0.95061 0.91337 0.75022 0.18160 -0.00131 0.22474 1.17437 0.81396 0.75348 0.56702 0.94986 0.91307 0.75174 0.17364 0.00737 0.21926 1.17439 0.81398 0.75328 0.56948 0.93447 0.73440 0.93784 0.11803 0.21763 0.11171 1.17446 0.81406 0.77093 0.31117 0.94336 0.76358 0.84079 -0.26211 0.18530 -0.09365 1.17423 0.81410 0.73661 0.56825 0.93008 0.89586 0.84091 0.20122 0.10611 0.28121 1.17424 0.81408 0.74219 0.56829 0.94621 0.89375 0.82113 0.19198 0.11223 0.24955 1.17432 0.81414 0.74352 0.56991 0.91685 0.80849 0.90606 0.12372 0.26901 0.11910 1.17431 0.81411 0.74591 0.55793 0.89194 0.94672 0.80002 0.06795 0.15001 0.24732 1.17429 0.81413 0.74039 0.55427 0.89107 0.93246 0.82045 0.03744 0.19088 0.27747 1.17448 0.81400 0.77644 0.32951 0.91233 0.81182 0.79857 -0.09872 -0.02069 0.18817 1.17448 0.81401 0.77647 0.32951 0.89454 0.82869 0.80057 -0.08221 -0.05049 0.19190 0.51253 0.23990 0.51438 0.23348 0.51429 0.23498 0.51155 0.22351 0.50861 0.23500 0.50662 0.20936 0.51392 0.26059 0.51064 0.23370 0.51274 0.26239 0.49410 0.19091 0.49384 0.18838 0.48381 0.15713 0.48404 0.15738 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 36 37 38 39 O O O O O N C C C C C 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 -0.230051 -0.273711 -0.221970 -0.426412 -0.426796 -0.700088 -0.086411 0.372146 0.358104 0.354071 0.069582 0.151572 0.150334 0.089835 -0.625565 -0.330156 -0.323772 -0.365225 0.552083 -0.548581 -0.513654 -0.445109 -0.396223 -0.432864 0.314094 0.322549 0.247568 0.252142 0.250728 0.264940 0.256390 0.284024 0.225493 0.255664 0.224864 0.314987 0.317779 0.359058 0.358579 0.00000 -7.04490398e-01 -6.85436724e-01 -3.28464875e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7906 -1.7422 -8.3487 8.7145 -123.6463 -132.6101 -156.6115 9.0015 18.9966 -0.8777 13.9763 5.0125 -18.9889 9.0015 18.9966 -0.8777 -64.7125 -154.8905 -134.4973 26.7860 81.0849 -79.0993 -28.0366 1.0147 10.9523 -8.4894 -4252.1504 -4092.8772 -1497.1121 439.1654 178.5504 -97.4311 35.7660 278.2843 24.9715 -1565.0240 -988.7304 -1121.3543 -38.8473 -66.7437 6.2695 0 -1199.3238199 7.385E-9 3.324E-5 10.3910686,3.7266977,-14.1177663,6.692358,14.1235192,-0.6525399 C01 [X(C20H13N1O5)] -0.7044904 -0.6854367 -3.2846487 @ -0.000096142 0.000005936 0.000172781 0.000049444 -0.000001722 -0.000030291 -0.000015775 0.000004526 0.000003069 -0.000002004 -0.000002888 0.000001142 -0.000008659 -0.000005362 0.000004976 -0.000007104 -0.000000291 -0.000009016 0.000067308 -0.000000081 -0.000234126 -0.000018638 0.000000398 0.000056058 0.000000713 -0.000035724 0.000024208 -0.000010072 0.000023477 0.000025371 0.000003712 0.000004840 -0.000009536 -0.000053249 0.000019260 0.000017895 -0.000036245 -0.000020796 0.000005911 0.000089920 -0.000013254 -0.000007809 -0.000004944 0.000000278 -0.000017891 -0.000003579 0.000040098 -0.000012330 -0.000002724 -0.000022954 -0.000018463 0.000005559 0.000001047 0.000006276 0.000008023 0.000000134 0.000017619 0.000010393 0.000019530 -0.000000760 0.000002026 -0.000000290 0.000002841 0.000006816 -0.000000975 -0.000005352 -0.000018567 -0.000018830 0.000012502 -0.000000834 0.000006057 0.000007346 0.000022587 -0.000008620 -0.000015950 0.000017048 0.000007197 -0.000008692 -0.000001508 0.000000290 0.000004269 -0.000000016 -0.000005206 -0.000000675 0.000002371 0.000002183 0.000001471 0.000001934 -0.000000581 0.000000223 -0.000004613 -0.000002954 -0.000000213 -0.000002942 -0.000001431 -0.000002614 0.000000511 -0.000000141 0.000006147 0.000003675 0.000000897 0.000000164 0.000000688 0.000001052 0.000000442 -0.000000615 0.000000046 0.000005212 -0.000002286 0.000000351 0.000003530 -0.000004197 0.000000266 -0.000000319 0.000001987 0.000004236 -0.000005412 334.21769999999975 AuxInfo=1/0/N:22,23,24,18,16,17,15,20,21,19,25,26,11,9,10,8,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s6s15;s12;s13;s18s19;s16;s17;s4s20s23;s5s21s24;s15;s16;s17;s18;s20;s21;s22;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000103924 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:22,23,24,18,16,17,15,20,21,19,25,26,11,9,10,8,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s6s15;s12;s13;s18s19;s16;s17;s4s20s23;s5s21s24;s15;s16;s17;s18;s20;s21;s22;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-447.inp" -scrdir="/scratch/" chk=000103924-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 000103924 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 16 16 16 16 16 14 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000242 0.000050 0.010138 0.002853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.063113e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2223.3282466596 286 676 286 90 90 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 39 39 39 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 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:22,23,24,18,16,17,15,20,21,19,25,26,11,9,10,8,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s6s15;s12;s13;s18s19;s16;s17;s4s20s23;s5s21s24;s15;s16;s17;s18;s20;s21;s22;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.820197 0.000000 2.341612 6.159326 0.000000 6.320424 4.843181 8.040437 0.000000 6.325388 4.765180 8.056562 9.583659 0.000000 6.088441 7.190198 6.647410 8.628313 8.699961 0.000000 1.558764 2.967584 3.639803 5.758453 5.760117 5.076385 0.000000 2.398354 4.330427 3.586176 6.560128 6.588295 3.705323 1.530224 0.000000 2.470054 2.477845 4.559066 4.245813 6.472386 5.624221 1.515236 2.556968 0.000000 2.467951 2.477409 4.549235 6.503532 4.246774 5.632682 1.516162 2.557481 2.511042 0.000000 2.346417 5.380403 2.475736 7.355920 7.389447 4.208987 2.412829 1.410534 3.489108 3.484470 0.000000 3.429707 1.407546 5.682796 3.733588 6.042361 6.669134 2.553803 3.804933 1.414612 2.839241 4.818251 0.000000 3.432206 1.407796 5.678888 6.107101 3.681345 6.678968 2.558750 3.809296 2.843594 1.417831 4.819036 2.416517 0.000000 1.428751 5.161837 1.246862 7.245124 7.264376 5.670639 2.449986 2.369714 3.474822 3.467844 1.478341 4.666308 4.665240 0.000000 3.776422 4.908295 4.865557 6.896913 6.940078 2.445903 2.635327 1.398323 3.305191 3.311475 2.451607 4.401158 4.409192 3.699943 0.000000 3.161924 3.737678 4.733024 3.686574 7.885476 5.610681 2.560286 3.012849 1.420019 3.841860 3.681090 2.419424 4.258897 3.777077 3.605034 0.000000 3.153057 3.735185 4.708744 7.911246 3.740691 5.627425 2.556808 3.010114 3.837914 1.416681 3.667989 4.251545 2.419270 3.758885 3.614899 5.070811 0.000000 3.727346 6.705315 3.181662 8.379682 8.429749 3.730956 3.754971 2.452761 4.740659 4.737236 1.412610 6.103957 6.105258 2.611155 2.862719 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8.804009 2.477924 6.639415 3.854893 4.389567 4.971962 2.465762 5.044291 5.079307 2.806497 5.059088 4.833570 6.295559 1.404678 6.000280 5.823990 6.419465 2.455728 6.334153 7.425090 0.000000 4.984238 3.673719 6.813345 1.402240 8.415506 7.523918 4.358156 5.208355 2.845065 5.127582 6.041868 2.426408 4.838025 5.945188 5.623793 2.432021 6.530607 7.128427 6.778065 1.409007 6.028625 7.443632 1.418383 7.470537 0.000000 4.979726 3.670816 6.793140 8.484244 1.402876 7.545950 4.358896 5.210362 5.126867 2.845003 6.034906 4.833566 2.421524 5.932728 5.637037 6.533477 2.436686 7.123341 6.791339 6.025990 1.406504 7.447346 7.471353 1.420736 7.245686 0.000000 4.328585 4.520403 5.761654 6.573551 6.614225 2.699196 2.922503 2.176685 3.291349 3.303254 3.447451 4.105002 4.117174 4.544878 1.096046 3.716469 3.736985 3.958764 2.198351 5.078369 5.095531 3.473943 4.756060 4.782430 5.348102 5.372240 0.000000 3.149007 4.637086 4.217247 4.558279 8.423274 5.091428 2.757583 2.695753 2.170636 4.218704 3.054494 3.412567 4.926151 3.326132 3.288447 1.095021 5.253612 3.880694 4.061052 3.913732 6.327374 4.305760 2.159999 6.583818 3.423569 7.034607 3.676382 0.000000 3.139198 4.634486 4.188814 8.430429 4.634396 5.109731 2.753391 2.691662 4.213997 2.168098 3.037496 4.918081 3.413224 3.304283 3.298681 5.252685 1.094945 3.867235 4.070953 6.322256 3.916278 4.303982 6.580471 2.163255 7.030382 3.428551 3.696855 5.205594 0.000000 4.235704 7.555985 3.024541 9.111960 9.163979 4.624844 4.589057 3.442644 5.576368 5.571373 2.177763 6.947506 6.947484 2.900920 3.957462 5.467573 5.453753 1.094886 3.467992 8.000578 7.995499 2.182102 6.725892 6.712179 7.894099 7.885045 5.053493 4.575194 4.557729 0.000000 5.442305 2.551216 7.625018 2.766820 7.074442 8.430484 4.716543 5.919564 3.451174 4.825946 6.932472 2.163734 3.953160 6.710943 6.355557 3.913732 6.187596 8.186739 7.707229 1.095478 4.762525 8.517788 3.462965 6.754677 2.199850 6.136349 5.875543 5.008692 6.975780 9.018126 0.000000 5.453946 2.579946 7.623620 7.205932 2.613926 8.451507 4.733378 5.933480 4.850448 3.461467 6.939487 3.981294 2.176043 6.715345 6.374746 6.215963 3.913300 8.192941 7.724125 4.794444 1.091954 8.528383 6.785869 3.448930 6.170348 2.177165 5.902249 7.002247 5.008208 9.021237 4.564688 0.000000 5.761794 8.187610 5.321280 9.567636 9.638903 2.672542 5.417743 3.903623 6.252265 6.253330 3.423434 7.571680 7.576077 4.767733 3.463895 6.081345 6.081712 2.172189 2.188310 8.559793 8.563384 1.096617 7.244926 7.248459 8.407851 8.412901 4.373535 5.218262 5.218165 2.521270 9.561619 9.571911 0.000000 5.160507 5.306633 6.371237 2.594518 9.832528 6.931902 4.742986 5.057322 3.464463 5.966702 5.563249 3.902384 6.161014 5.636483 5.403996 2.184958 7.239525 6.340865 6.198641 3.436657 7.508135 6.620701 1.092866 8.424027 2.170662 8.532729 5.413842 2.513119 7.430587 6.973366 4.358717 7.877408 7.431282 0.000000 5.138578 5.308671 6.319771 9.874184 2.746364 6.940036 4.729695 5.038767 5.957048 3.455763 5.527870 6.154210 3.903271 5.596627 5.401181 7.231432 2.174645 6.304602 6.192827 7.505823 3.450085 6.597724 8.416309 1.096789 8.528942 2.192192 5.429117 7.419878 2.494145 6.930005 7.850730 4.357767 7.409198 9.387212 0.000000 6.859732 8.188253 7.148021 9.475508 9.560715 1.016092 5.967224 4.527433 6.548745 6.558650 4.803953 7.642087 7.653236 6.282239 3.372035 6.442927 6.462913 4.051235 2.101316 8.510086 8.527036 2.654618 7.426828 7.455309 8.407367 8.433528 3.712636 5.821961 5.844094 4.776070 9.406836 9.429192 2.445092 7.648772 7.661546 0.000000 6.434952 6.968416 7.292385 8.401927 8.479469 1.016196 5.233449 4.044678 5.629865 5.644100 4.817839 6.507397 6.521855 6.224976 2.659441 5.686886 5.715533 4.563508 2.101763 7.319508 7.342885 3.373952 6.581524 6.620738 7.347008 7.382550 2.479783 5.337475 5.368165 5.524470 8.117386 8.146688 3.686667 6.944998 6.974439 1.743204 0.000000 6.807841 4.817408 8.659664 0.989338 9.467878 9.288786 6.220314 7.155355 4.726274 6.770331 8.021190 3.933750 6.171273 7.853401 7.496679 4.413960 8.181015 9.114596 8.658483 2.536906 7.127343 9.394284 3.245833 8.944859 1.987159 8.469936 7.087085 5.368870 8.804926 9.872874 2.416261 6.979160 10.341032 3.567798 10.033682 10.173326 8.998267 0.000000 6.704883 5.595632 8.225244 10.422710 0.989171 8.817516 6.214275 6.885499 7.092217 4.718572 7.579947 6.808004 4.401590 7.495098 7.206918 8.489472 3.929998 8.513414 8.184958 7.960779 3.233594 8.781485 9.452662 2.538324 9.210992 1.984201 6.959084 8.932335 4.652971 9.192968 7.978901 3.585198 9.642006 10.510550 2.384886 9.615318 8.648056 10.354627 0.000000 C20H13NO5 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 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:22,23,24,18,16,17,15,20,21,19,25,26,11,9,10,8,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s6s15;s12;s13;s18s19;s16;s17;s4s20s23;s5s21s24;s15;s16;s17;s18;s20;s21;s22;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2074044 0.1977368 0.1313493 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= 16653 NPrTT= 87321 LenC2= 14352 LenP2D= 45668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.88D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 274 274 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1198.92557523913 -1198.85366515219 0.071910086933 -1199.09853342692 -0.244868274726 -1198.46352296259 0.635010464332 -1199.28285906606 -0.819336103471 -1199.31368291114 -0.030823845078 -1199.32363357981 -0.009950668677 -1199.32407235362 -0.000438773806 -1199.32411221560 -0.000039861985 -1199.32411975538 -0.000007539772 -1199.32381685020 0.000302905176 -1199.32381721736 -0.000000367163 -1199.32381727671 -0.000000059352 -1199.32381759199 -0.000000315275 -1199.32381764294 -0.000000050947 -1199.32381764572 -0.000000002789 -1199.32381764598 -0.000000000251 -1199.32381764605 -0.000000000079 -1199.32381764603 0.000000000028 -1199.32381765 19 1.193705985347e+03 -7.246992340002e+03 2.630634290349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033854. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 6.15D+02 1.62D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.49D+02 2.40D+00. 117 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 8.01D-01 1.02D-01. 117 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 7.74D-04 3.06D-03. 103 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.71D-07 3.04D-05. 27 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.46D-11 2.41D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 3.67D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 601 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.453 1.759 275.699 6.470 0.556 191.506 558.364 0.322 491.240 35.158 1.549 427.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5271.300S 2017-07-29T06:03:40.000+02:00 -18.82247 -18.80326 -18.80268 -18.78345 -18.74263 -14.03274 -10.01086 -9.99052 -9.98276 -9.98242 -9.98227 -9.98169 -9.97793 -9.93363 -9.92629 -9.92597 -9.92468 -9.92190 -9.92173 -9.92087 -9.91829 -9.91824 -9.91803 -9.91774 -9.91244 -9.90964 -1.00931 -0.98183 -0.98109 -0.97941 -0.91744 -0.86605 -0.79773 -0.79646 -0.78565 -0.73791 -0.71080 -0.69807 -0.69207 -0.68815 -0.67896 -0.62925 -0.60038 -0.59243 -0.58821 -0.56357 -0.55811 -0.54275 -0.52744 -0.51747 -0.49694 -0.48420 -0.48060 -0.47322 -0.46767 -0.45189 -0.44380 -0.42162 -0.41872 -0.40949 -0.40460 -0.40088 -0.39876 -0.39516 -0.38112 -0.37629 -0.37074 -0.36948 -0.36425 -0.35640 -0.35362 -0.34950 -0.34635 -0.33657 -0.32530 -0.31657 -0.31349 -0.30830 -0.30456 -0.29580 -0.28780 -0.27825 -0.25030 -0.24092 -0.23872 -0.21957 -0.21195 -0.20382 -0.19780 -0.19720 -0.07087 -0.05997 -0.05714 -0.04910 -0.03538 -0.02820 0.01630 0.02337 0.02432 0.03849 0.05114 0.05489 0.08233 0.08241 0.09206 0.09213 0.10200 0.10529 0.11961 0.12768 0.13276 0.13599 0.13744 0.14592 0.14694 0.15127 0.15898 0.16079 0.16575 0.18089 0.18649 0.19379 0.19729 0.20187 0.21396 0.22124 0.22320 0.22876 0.24215 0.25112 0.25301 0.25902 0.26000 0.26602 0.27558 0.28009 0.28318 0.29064 0.29344 0.29743 0.29944 0.30216 0.30560 0.31056 0.32340 0.33478 0.33814 0.33884 0.34376 0.34623 0.35213 0.35702 0.35967 0.36346 0.36614 0.37358 0.37551 0.38057 0.38672 0.38864 0.39873 0.40000 0.40340 0.40846 0.41278 0.41804 0.42466 0.42974 0.43288 0.43766 0.44989 0.45923 0.46468 0.47099 0.47414 0.48586 0.48945 0.49928 0.50763 0.51843 0.52201 0.52655 0.52835 0.53219 0.56065 0.56732 0.57168 0.58483 0.60481 0.60803 0.61400 0.61940 0.62521 0.62589 0.63337 0.66578 0.66897 0.68431 0.68727 0.69261 0.69480 0.70035 0.70763 0.71507 0.73824 0.74735 0.74954 0.79261 0.80326 0.81281 0.81712 0.84123 0.84551 0.85707 0.85904 0.86999 0.88259 0.88723 0.89960 0.90800 0.91640 0.93868 0.94206 0.94386 0.96462 0.96919 0.98077 0.98368 0.99312 0.99770 1.00214 1.01166 1.02194 1.03402 1.05868 1.08021 1.08292 1.08975 1.11402 1.14694 1.16554 1.17417 1.19603 1.20984 1.23165 1.24164 1.26207 1.31931 1.34483 1.37020 1.37382 1.43081 1.45088 1.47522 1.50144 1.70237 1.70426 1.71941 1.79900 1.82025 22.23611 22.37253 22.38612 22.49095 22.51492 22.53273 22.55307 22.56941 22.58170 22.58576 22.64379 22.67270 22.67791 22.70130 22.70666 22.70718 22.75965 22.78031 22.79172 22.80238 31.47146 41.50270 41.51140 41.54777 41.56009 41.59109 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 36 37 38 39 O O O O O N C C C C C 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 -0.230071 -0.273755 -0.221970 -0.426405 -0.426804 -0.700104 -0.086097 0.372142 0.357810 0.353737 0.069458 0.151722 0.150415 0.089888 -0.625658 -0.330092 -0.323636 -0.365167 0.552104 -0.548576 -0.513642 -0.445084 -0.396228 -0.432912 0.314108 0.322601 0.247596 0.252150 0.250712 0.264917 0.256388 0.284019 0.225494 0.255672 0.224866 0.314988 0.317781 0.359054 0.358577 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 22 23 24 25 26 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.230071 -0.273755 -0.221970 -0.067351 -0.068228 -0.067335 -0.086097 0.372142 0.357810 0.353737 0.069458 0.151722 0.150415 0.089888 -0.378062 -0.077942 -0.072924 -0.100250 0.552104 -0.292188 -0.229623 -0.219590 -0.140555 -0.208045 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