Gaussian 09 GINC-KIMIK2033 CBGUSER 000213336 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.2255999999998 0 1 AuxInfo=1/0/N:14,23,20,21,18,19,10,16,17,12,13,9,24,7,11,15,8,6,25,22,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:43O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7s9;s6;s8;s8;s7;;s12s15;s13s15;s11;s11;s18;s19;s1s5s15;s20s21;s5;s2s3s24;s9;s10;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s23;s5;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15791.inp" -scrdir="/scratch/" chk=000213336.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000213336 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 16 16 16 14 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 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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 R44 R45 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 23 24 24 24 22 25 43 25 6 7 8 22 24 40 9 11 10 14 12 13 10 26 27 18 19 16 28 17 29 30 31 32 16 17 22 33 34 20 35 21 36 23 37 23 38 39 25 41 42 1.2178 1.3774 0.9959 1.2049 1.4233 1.4183 1.434 1.4088 1.4695 1.0198 1.3908 1.4627 1.391 1.4772 1.4069 1.4079 1.4277 1.0723 1.0711 1.4053 1.405 1.3944 1.0902 1.3937 1.0921 1.1003 1.102 1.1009 1.4025 1.402 1.4938 1.0934 1.0919 1.3968 1.0894 1.3967 1.0891 1.3987 1.089 1.3988 1.0888 1.0882 1.5145 1.1291 1.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 25 6 6 7 22 22 24 4 4 9 4 4 10 4 4 12 6 6 10 7 7 9 6 6 18 8 8 16 8 8 17 7 7 7 30 30 31 16 16 17 12 12 15 13 13 15 11 11 20 11 11 21 18 18 23 19 19 23 1 1 5 20 20 21 5 5 5 25 25 41 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 43 7 8 8 24 40 40 9 11 11 10 14 14 12 13 13 10 26 26 9 27 27 18 19 19 16 28 28 17 29 29 30 31 32 31 32 32 17 22 22 15 33 33 15 34 34 20 35 35 21 36 36 23 37 37 23 38 38 5 15 15 21 39 39 25 41 42 41 42 42 3 24 24 112.5593 108.2063 125.469 126.2434 119.289 121.1322 115.6061 107.5191 123.9517 128.4994 107.6403 123.466 128.881 119.8077 119.6229 120.5693 108.3018 126.2145 125.4798 108.3289 126.3447 125.3264 119.3028 120.9564 119.7231 119.4173 120.3686 120.2128 119.5012 120.1107 120.3881 113.0297 110.7738 111.574 106.6751 107.6473 106.8145 120.2794 118.1792 121.513 120.1428 120.0995 119.7574 120.0823 119.644 120.2676 119.9649 119.7643 120.2707 119.9526 119.8667 120.1788 120.2104 119.8245 119.965 120.2308 119.8207 119.9476 120.6259 124.6389 114.698 119.9175 120.0347 120.0473 113.707 109.9501 109.6393 108.6191 108.5154 106.1204 120.1185 111.2764 128.5756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 7 7 8 8 6 6 8 8 6 6 7 7 24 24 40 40 22 22 22 40 40 40 4 4 11 11 4 4 9 9 4 4 14 14 4 4 4 10 10 10 4 4 13 13 4 4 12 12 6 6 26 26 6 6 19 19 6 6 18 18 8 8 28 28 8 8 29 29 17 17 22 22 16 16 22 22 16 16 17 17 11 11 35 35 11 11 36 36 18 18 37 37 19 19 38 38 5 5 41 41 42 42 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 6 6 6 6 7 7 7 7 8 8 8 8 22 22 22 22 24 24 24 24 24 24 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 10 10 10 10 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 25 25 3 24 9 11 9 11 10 14 10 14 12 13 12 13 1 15 1 15 25 41 42 25 41 42 10 26 10 26 18 19 18 19 9 27 9 27 30 31 32 30 31 32 16 28 16 28 17 29 17 29 7 27 7 27 20 35 20 35 21 36 21 36 15 33 15 33 15 34 15 34 12 33 12 33 13 34 13 34 1 5 1 5 23 37 23 37 23 38 23 38 21 39 21 39 20 39 20 39 2 3 2 3 2 3 1.9678 -179.843 -0.6105 -178.7708 -177.4939 4.3458 0.5692 -178.2323 177.4219 -1.3795 -132.6353 47.461 51.0363 -128.8674 7.8706 -174.2484 164.4636 -17.6554 108.8536 -13.1758 -129.4815 -48.9935 -171.0229 72.6714 0.4171 -178.8917 178.4671 -0.8417 -129.2527 52.2813 52.9892 -125.4768 -0.3114 179.6774 178.4042 -1.607 31.907 151.5587 -89.5801 -146.6257 -26.974 91.8872 -179.5459 0.8729 0.3568 -179.2243 -179.947 -0.0007 0.1501 -179.9036 -0.0675 179.9436 179.2477 -0.7413 -178.7061 1.1768 -0.2209 179.662 178.7413 -0.7552 0.2817 -179.2148 -0.9503 178.8732 178.6315 -1.545 -0.0625 -179.1739 179.9914 0.8799 1.0455 -178.7787 179.1358 -0.6884 -0.5321 178.5738 -178.5575 0.5484 -48.0287 134.1876 130.0368 -47.7469 -0.0024 179.8942 -179.8848 0.0119 -0.1195 -179.7724 179.3755 -0.2774 0.1657 179.9069 -179.7308 0.0104 -0.1046 -179.8458 179.5479 -0.1933 19.8462 -162.1573 142.6096 -39.394 -102.4413 75.5551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14448 LenP2D= 45066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.83D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00137 0.00241 0.00465 0.00837 0.01089 0.01358 0.01422 0.01562 0.01612 0.01683 0.01789 0.01864 0.01908 0.01917 0.01996 0.02024 0.02032 0.02044 0.02068 0.02081 0.02092 0.02102 0.02105 0.02108 0.02113 0.02118 0.02121 0.02131 0.02145 0.02176 0.02341 0.03548 0.03998 0.04341 0.04531 0.05175 0.06344 0.07128 0.07532 0.10230 0.14254 0.14498 0.15454 0.15893 0.15940 0.15987 0.15999 0.16000 0.16001 0.16011 0.16014 0.16031 0.16037 0.16053 0.16062 0.16147 0.16495 0.21737 0.21991 0.22003 0.22341 0.22504 0.22813 0.23080 0.23383 0.23832 0.24130 0.24472 0.24676 0.24887 0.25018 0.25046 0.25530 0.26504 0.27425 0.28064 0.29566 0.31069 0.31583 0.32667 0.33458 0.33611 0.33692 0.33864 0.34422 0.34587 0.34667 0.34814 0.34884 0.34931 0.34942 0.34961 0.35029 0.35248 0.35868 0.36859 0.37001 0.37259 0.39075 0.40517 0.41092 0.41343 0.41560 0.41669 0.42083 0.42798 0.43786 0.44355 0.44787 0.44902 0.45230 0.45335 0.45538 0.45837 0.46041 0.46387 0.46925 0.47732 0.48461 0.49961 0.85509 1.02156 RFO step: Lambda=-1.09686771D-08. 1 2 0.00071792 0.00000034 0.00000016 0.00000001 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 R44 R45 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 A71 A72 A73 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 2.40856 2.65845 1.87936 2.35372 2.69032 2.67819 2.71577 2.61415 2.76105 1.92835 2.65228 2.78492 2.64512 2.84061 2.67747 2.67790 2.71001 2.05789 2.05814 2.69323 2.69288 2.65931 2.06785 2.65993 2.06692 2.09006 2.08356 2.09120 2.67906 2.68374 2.84484 2.06861 2.07172 2.66504 2.07087 2.66619 2.06883 2.67401 2.07123 2.67337 2.07113 2.07040 2.86654 2.09484 2.09265 1.91829 1.90621 2.19460 2.16703 2.09079 2.14219 2.04857 1.86496 2.18250 2.23208 1.87194 2.15567 2.25378 2.10348 2.09237 2.08719 1.89136 2.17733 2.21196 1.89028 2.17886 2.21405 2.07769 2.14400 2.06058 2.09506 2.08750 2.10045 2.09603 2.08222 2.10492 1.96021 1.90122 1.97220 1.88273 1.86940 1.87419 2.07298 2.04566 2.16448 2.10864 2.11650 2.05802 2.10629 2.06040 2.11588 2.11248 2.07726 2.09333 2.10821 2.09120 2.08345 2.09990 2.08811 2.09512 2.10390 2.08513 2.09406 2.10770 2.13067 2.04480 2.08123 2.10115 2.10080 1.97520 1.93943 1.93579 1.88584 1.88934 1.83169 2.13877 1.95583 2.18857 0.00162 -3.13430 -0.00749 -3.06333 -2.96728 0.26006 0.00697 -3.07549 2.97026 -0.11219 -2.29289 0.86733 1.05653 -2.06644 -0.02183 3.12581 3.05689 -0.07866 -3.13319 1.02456 -1.00589 0.06796 -2.05748 2.19526 0.00510 -3.06427 3.05774 -0.01164 -2.59560 0.59303 0.65004 -2.44451 -0.00371 3.13682 3.07430 -0.06834 0.82632 2.91088 -1.29090 -2.24244 -0.15788 1.92353 -3.12438 0.03785 -0.00136 -3.12231 3.13657 0.00042 0.01342 -3.12272 -0.00089 -3.14141 3.06665 -0.07386 -3.09383 0.06414 0.00297 -3.12224 3.10202 -0.01161 0.00703 -3.10659 -0.01411 3.13508 3.10669 -0.02731 -0.01021 -3.11470 3.12586 0.02137 0.01722 -3.13172 -3.13568 -0.00144 -0.00502 3.09827 -3.13448 -0.03119 -0.20759 2.92787 2.92205 -0.22568 -0.01112 3.14137 3.11394 -0.01675 -0.00900 -3.13632 3.10475 -0.02258 0.00914 -3.13556 3.13980 -0.00491 0.00082 -3.13766 3.12807 -0.01041 -0.03245 3.11501 2.12277 -1.01296 -2.18557 0.96189 -0.00003 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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-0.00029 -0.00029 -0.00029 -0.00017 -0.00016 -0.00017 -0.00003 -0.00002 0.00008 0.00009 0.00005 0.00005 -0.00006 -0.00006 0.00000 -0.00005 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00004 0.00002 -0.00005 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00002 -0.00008 0.00001 -0.00004 0.00004 0.00009 0.00001 0.00005 0.00037 0.00048 0.00041 0.00051 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00014 0.00012 0.00015 0.00013 0.00018 0.00016 -0.00003 -0.00010 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00005 0.00002 0.00000 0.00003 0.00007 -0.00006 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00006 0.00010 0.00003 0.00001 -0.00003 0.00001 -0.00009 0.00008 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00007 0.00007 -0.00002 -0.00005 0.00000 0.00000 0.00006 0.00001 -0.00021 -0.00026 -0.00006 0.00009 0.00020 0.00035 0.00030 0.00020 -0.00001 -0.00011 -0.00001 -0.00004 0.00029 0.00025 0.00031 0.00035 0.00025 0.00003 0.00008 -0.00003 -0.00004 -0.00008 0.00002 -0.00002 0.00002 -0.00001 -0.00005 -0.00009 0.00004 0.00007 -0.00013 -0.00009 -0.00002 -0.00004 -0.00003 0.00016 0.00015 0.00016 -0.00001 0.00001 0.00009 0.00011 0.00002 0.00002 -0.00008 -0.00008 0.00000 -0.00003 0.00005 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00010 0.00000 -0.00010 -0.00006 -0.00009 -0.00004 -0.00007 0.00007 0.00017 0.00004 0.00014 0.00070 0.00074 0.00072 0.00076 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00004 -0.00006 -0.00006 0.00000 0.00000 2.40853 2.65836 1.87935 2.35373 2.69028 2.67816 2.71576 2.61413 2.76105 1.92834 2.65229 2.78492 2.64514 2.84062 2.67747 2.67789 2.71001 2.05790 2.05814 2.69325 2.69287 2.65930 2.06785 2.65994 2.06692 2.09007 2.08356 2.09120 2.67907 2.68374 2.84492 2.06861 2.07172 2.66503 2.07087 2.66621 2.06883 2.67402 2.07123 2.67336 2.07113 2.07040 2.86657 2.09483 2.09265 1.91834 1.90623 2.19460 2.16706 2.09087 2.14213 2.04858 1.86496 2.18253 2.23205 1.87194 2.15567 2.25377 2.10350 2.09236 2.08718 1.89135 2.17733 2.21196 1.89027 2.17885 2.21406 2.07767 2.14403 2.06057 2.09505 2.08751 2.10044 2.09605 2.08222 2.10490 1.96020 1.90121 1.97223 1.88273 1.86939 1.87419 2.07295 2.04559 2.16458 2.10867 2.11651 2.05798 2.10630 2.06031 2.11597 2.11248 2.07725 2.09334 2.10821 2.09121 2.08342 2.09990 2.08811 2.09512 2.10391 2.08511 2.09408 2.10771 2.13063 2.04483 2.08122 2.10115 2.10081 1.97517 1.93944 1.93579 1.88581 1.88931 1.83177 2.13884 1.95582 2.18851 0.00162 -3.13430 -0.00743 -3.06333 -2.96748 0.25980 0.00690 -3.07540 2.97046 -0.11184 -2.29259 0.86752 1.05652 -2.06655 -0.02183 3.12577 3.05718 -0.07841 -3.13288 1.02491 -1.00563 0.06799 -2.05741 2.19524 0.00506 -3.06436 3.05776 -0.01166 -2.59558 0.59302 0.64999 -2.44460 -0.00368 3.13690 3.07418 -0.06843 0.82630 2.91085 -1.29092 -2.24228 -0.15773 1.92369 -3.12439 0.03786 -0.00127 -3.12220 3.13658 0.00044 0.01334 -3.12280 -0.00089 -3.14144 3.06670 -0.07385 -3.09384 0.06415 0.00300 -3.12220 3.10203 -0.01161 0.00701 -3.10663 -0.01413 3.13510 3.10665 -0.02731 -0.01021 -3.11479 3.12586 0.02127 0.01716 -3.13181 -3.13572 -0.00151 -0.00496 3.09844 -3.13444 -0.03104 -0.20689 2.92861 2.92276 -0.22492 -0.01113 3.14137 3.11393 -0.01676 -0.00899 -3.13632 3.10477 -0.02256 0.00913 -3.13556 3.13978 -0.00491 0.00084 -3.13766 3.12809 -0.01040 -0.03249 3.11497 2.12271 -1.01301 -2.18557 0.96189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.004021 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.631260e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 23 24 24 24 22 25 43 25 6 7 8 22 24 40 9 11 10 14 12 13 10 26 27 18 19 16 28 17 29 30 31 32 16 17 22 33 34 20 35 21 36 23 37 23 38 39 25 41 42 1.2746 1.4068 0.9945 1.2455 1.4237 1.4172 1.4371 1.3833 1.4611 1.0204 1.4035 1.4737 1.3997 1.5032 1.4169 1.4171 1.4341 1.089 1.0891 1.4252 1.425 1.4072 1.0943 1.4076 1.0938 1.106 1.1026 1.1066 1.4177 1.4202 1.5054 1.0947 1.0963 1.4103 1.0959 1.4109 1.0948 1.415 1.096 1.4147 1.096 1.0956 1.5169 1.1085 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 25 6 6 7 22 22 24 4 4 9 4 4 10 4 4 12 6 6 10 7 7 9 6 6 18 8 8 16 8 8 17 7 7 7 30 30 31 16 16 17 12 12 15 13 13 15 11 11 20 11 11 21 18 18 23 19 19 23 1 1 5 20 20 21 5 5 5 25 25 41 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 43 7 8 8 24 40 40 9 11 11 10 14 14 12 13 13 10 26 26 9 27 27 18 19 19 16 28 28 17 29 29 30 31 32 31 32 32 17 22 22 15 33 33 15 34 34 20 35 35 21 36 36 23 37 37 23 38 38 5 15 15 21 39 39 25 41 42 41 42 42 3 24 24 109.9101 109.218 125.7412 124.1615 119.7937 122.7387 117.3745 106.8541 125.0481 127.8885 107.2545 123.5106 129.1321 120.5203 119.884 119.5872 108.3669 124.7518 126.7358 108.3048 124.8396 126.8555 119.043 122.8419 118.0623 120.0379 119.6048 120.3467 120.0938 119.3025 120.6029 112.3117 108.9321 112.9986 107.8723 107.1087 107.3833 118.7733 117.2075 124.0158 120.8164 121.2665 117.9157 120.6815 118.0523 121.2312 121.0362 119.0181 119.9391 120.7914 119.8166 119.3728 120.3154 119.64 120.0416 120.5449 119.4691 119.981 120.7625 122.0783 117.1582 119.2457 120.3872 120.3669 113.1704 111.1209 110.9126 108.0504 108.2512 104.9482 122.5427 112.0609 125.3956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 7 7 8 8 6 6 8 8 6 6 7 7 24 24 40 40 22 22 22 40 40 40 4 4 11 11 4 4 9 9 4 4 14 14 4 4 4 10 10 10 4 4 13 13 4 4 12 12 6 6 26 26 6 6 19 19 6 6 18 18 8 8 28 28 8 8 29 29 17 17 22 22 16 16 22 22 16 16 17 17 11 11 35 35 11 11 36 36 18 18 37 37 19 19 38 38 5 5 41 41 42 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 25 25 6 6 6 6 7 7 7 7 8 8 8 8 22 22 22 22 24 24 24 24 24 24 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 10 10 10 10 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 25 3 24 9 11 9 11 10 14 10 14 12 13 12 13 1 15 1 15 25 41 42 25 41 42 10 26 10 26 18 19 18 19 9 27 9 27 30 31 32 30 31 32 16 28 16 28 17 29 17 29 7 27 7 27 20 35 20 35 21 36 21 36 15 33 15 33 15 34 15 34 12 33 12 33 13 34 13 34 1 5 1 5 23 37 23 37 23 38 23 38 21 39 21 39 20 39 20 39 2 3 2 3 2 0.0928 -179.5822 -0.4292 -175.5161 -170.0126 14.9006 0.3991 -176.2125 170.1835 -6.4281 -131.3728 49.6943 60.5345 -118.3984 -1.2505 179.0959 175.1469 -4.5068 -179.5187 58.7027 -57.633 3.8936 -117.885 125.7793 0.2925 -175.5698 175.1954 -0.6668 -148.7171 33.9784 37.2444 -140.0602 -0.2128 179.7268 176.1447 -3.9157 47.3446 166.7814 -73.9629 -128.4825 -9.0458 110.21 -179.0138 2.1689 -0.0776 -178.895 179.7119 0.0242 0.769 -178.9187 -0.0513 -179.9894 175.7063 -4.2318 -177.2634 3.6751 0.1704 -178.8911 177.7326 -0.665 0.403 -177.9946 -0.8085 179.6267 178.0 -1.5648 -0.585 -178.459 179.0986 1.2246 0.9866 -179.4343 -179.6613 -0.0823 -0.2879 177.5179 -179.5927 -1.7869 -11.8939 167.7548 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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 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 0 0 0 0 316.2255999999998 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85925 0.96987 0.84389 1.24550 1.13433 1.03453 0.36380 0.27266 0.36986 1.13230 0.85948 0.94916 0.86940 1.21137 1.13609 1.12194 0.42550 0.37317 0.35780 1.13246 0.85921 0.97649 0.82775 1.09690 1.16320 1.14873 0.23249 0.39633 0.35950 1.15919 0.83097 0.82133 0.76509 0.96911 0.98235 1.13431 0.12333 0.13659 0.42685 1.15920 0.83115 0.82592 0.71789 0.93427 0.98100 1.18587 0.12587 0.14184 0.48247 1.17427 0.81402 0.75328 0.32656 0.88444 0.84764 0.87410 -0.05862 -0.09520 0.23193 1.17434 0.81420 0.75951 0.27320 0.87506 0.85206 0.84941 -0.05034 -0.11344 0.20838 1.17435 0.81404 0.76367 0.33666 0.81752 0.86036 0.90804 -0.07151 0.13025 -0.12513 1.17430 0.81414 0.74593 0.53375 0.92501 0.91063 0.81360 0.15277 0.09668 0.26394 1.17429 0.81419 0.74515 0.51802 0.92519 0.90390 0.82411 0.14768 0.09975 0.27345 1.17430 0.81382 0.75467 0.41773 0.85435 0.89628 0.87771 0.04606 -0.05818 -0.09168 1.17433 0.81400 0.75211 0.53861 0.93191 0.82004 0.88577 0.05640 0.21580 0.18757 1.17435 0.81396 0.75396 0.53459 0.93499 0.81577 0.88092 0.06657 0.20297 0.18312 1.17413 0.81433 0.72227 0.71404 0.94109 0.88765 0.93035 0.24236 0.17213 0.21696 1.17430 0.81391 0.75513 0.43460 0.90369 0.83527 0.89216 -0.08184 0.09879 -0.12756 1.17436 0.81397 0.75205 0.57047 0.93263 0.80140 0.89095 0.09172 0.19842 0.15811 1.17435 0.81398 0.75098 0.55599 0.93108 0.80400 0.89563 0.09245 0.21307 0.16019 1.17436 0.81397 0.75241 0.54772 0.84767 0.90819 0.87165 0.23268 0.09971 0.18421 1.17436 0.81393 0.75285 0.53499 0.83912 0.91021 0.87884 0.16376 0.09003 0.21623 1.17439 0.81412 0.75542 0.50955 0.83450 0.90731 0.87973 0.12971 0.06510 0.15834 1.17438 0.81411 0.75516 0.51031 0.84155 0.90551 0.87555 0.21217 0.03509 0.11328 1.17447 0.81391 0.79201 0.24377 0.92624 0.84624 0.74624 0.09750 0.04801 0.17738 1.17438 0.81415 0.75485 0.52023 0.83688 0.91949 0.86589 0.14229 0.16111 0.05753 1.17424 0.81429 0.72890 0.67139 0.79035 0.96835 0.90568 0.05709 0.19471 0.14911 1.17462 0.81398 0.81522 0.19178 0.83752 0.78153 0.83994 0.08275 0.12940 0.12819 0.52134 0.21185 0.52206 0.21710 0.51596 0.22152 0.51373 0.20635 0.50942 0.24161 0.50908 0.24611 0.51129 0.26029 0.51329 0.22438 0.51589 0.22126 0.51782 0.22624 0.51923 0.22586 0.51940 0.25069 0.51990 0.25116 0.51957 0.24863 0.49051 0.17480 0.48665 0.22126 0.50154 0.23688 0.46778 0.14387 -1.4198 -2.9550 -0.2444 3.2875 -167.5350 -139.5000 -136.8865 -19.1475 -0.8017 4.2692 -19.5611 8.4738 11.0873 -19.1475 -0.8017 4.2692 -209.8991 -63.2628 28.8122 -27.6112 -54.2831 -52.5767 22.8376 -22.3009 19.2251 -28.3765 -12198.4801 -3383.5136 -681.1796 -263.7865 -646.6870 -260.4949 -135.2160 -225.2867 -191.4120 -2319.7973 -1809.1536 -649.6649 -56.3361 1.1219 -21.6385 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 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:14,23,20,21,18,19,10,16,17,12,13,9,24,7,11,15,8,6,25,22,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:43O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7s9;s6;s8;s8;s7;;s12s15;s13s15;s11;s11;s18;s19;s1s5s15;s20s21;s5;s2s3s24;s9;s10;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s23;s5;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837181 0.000000 5.184722 2.327131 0.000000 6.508597 8.343175 10.150657 0.000000 2.311228 2.620822 3.670980 6.577644 0.000000 7.567838 8.814575 10.785117 1.423654 7.349720 0.000000 7.256966 9.442289 11.168565 1.417235 7.569708 2.315949 0.000000 5.102493 7.064604 8.775837 1.437123 5.167287 2.546039 2.522152 0.000000 8.754857 10.110644 12.091275 2.270535 8.638091 1.403524 2.297114 3.657901 0.000000 8.588911 10.454148 12.303289 2.268181 8.753438 2.301065 1.399737 3.646929 1.434077 0.000000 7.635057 8.305517 10.354026 2.570662 7.122614 1.473714 3.735508 3.124854 2.584999 3.738981 0.000000 4.251250 7.171830 8.580518 2.478093 4.912253 3.690401 3.189666 1.416856 4.702887 4.469537 4.229638 0.000000 4.885953 5.906360 7.787048 2.470388 4.347038 3.139638 3.590691 1.417082 4.344406 4.554628 3.302788 2.449142 0.000000 6.897048 9.614329 11.126531 2.573022 7.540134 3.757088 1.503188 3.057855 3.770222 2.621953 5.106641 3.223071 4.124111 0.000000 2.434913 4.800572 6.136634 4.279893 2.465987 5.242458 5.206118 2.842820 6.466553 6.447057 5.313953 2.456477 2.457273 5.181681 0.000000 2.846566 6.172311 7.355644 3.763190 3.727504 4.898805 4.517174 2.446214 6.014086 5.825059 5.199327 1.407244 2.820999 4.359080 1.417697 0.000000 3.727574 4.644327 6.413763 3.758994 2.944324 4.497626 4.811831 2.447384 5.738652 5.893107 4.473910 2.822517 1.407574 5.066916 1.420172 2.442336 0.000000 8.786668 8.804558 10.977433 3.780504 7.994199 2.498459 4.778818 4.392355 3.122188 4.475232 1.425197 5.593348 4.289259 6.208731 6.434187 6.497917 5.413343 0.000000 6.908532 7.692653 9.621895 3.141041 6.448368 2.545644 4.465097 3.176904 3.789000 4.763186 1.425010 3.930639 3.338398 5.653939 4.777945 4.666091 4.171170 2.443902 0.000000 9.243150 8.747653 10.929858 4.997574 8.245403 3.801889 6.106617 5.379815 4.496965 5.862241 2.468324 6.480400 5.099612 7.507825 7.003176 7.208041 5.992357 1.410278 2.823106 0.000000 7.474763 7.616410 9.557737 4.531213 6.748379 3.831818 5.863556 4.439083 4.983498 6.085245 2.465704 5.112203 4.322668 7.054744 5.513554 5.608995 4.890411 2.818104 1.410889 2.441238 0.000000 1.274554 3.999581 4.886000 5.783430 1.383347 6.727964 6.670917 4.346483 7.969125 7.937947 6.693939 3.805356 3.863585 6.510283 1.505425 2.495551 2.583648 7.752990 6.022682 8.174075 6.548697 0.000000 8.648575 8.167030 10.237248 5.309945 7.667645 4.331840 6.572283 5.406314 5.280418 6.558164 2.859360 6.285440 5.118802 7.882095 6.601809 6.829459 5.765976 2.450666 2.453712 1.415026 1.414688 7.630395 0.000000 2.766757 2.425504 2.457855 8.019249 1.461087 8.805698 8.978703 6.598846 10.096974 10.189306 8.543692 6.232795 5.805252 8.857770 3.823411 4.949752 4.400054 9.385345 7.803126 9.548462 7.989835 2.461096 8.889236 0.000000 4.268127 1.406793 1.245533 8.909011 2.485936 9.541467 9.940268 7.540137 10.846623 11.064565 9.132632 7.388811 6.544049 9.940152 4.943066 6.205685 5.172702 9.786007 8.427088 9.796094 8.428851 3.777669 9.140060 1.516905 0.000000 9.748267 10.857161 12.906294 3.320702 9.528672 2.213200 3.349109 4.667568 1.088991 2.260677 2.941608 5.727558 5.246672 4.787830 7.432845 7.024871 6.638506 3.031800 4.213002 4.312416 5.212386 8.925874 5.263334 10.987783 11.666117 0.000000 9.462652 11.443641 13.268753 3.318949 9.717770 3.354716 2.210714 4.649663 2.261942 1.089118 4.754934 5.368410 5.562860 2.983861 7.396259 6.719569 6.879162 5.362532 5.812182 6.749486 7.112896 8.868275 7.525955 11.139726 12.036320 2.739441 0.000000 4.901637 8.202361 9.514219 2.702823 5.866924 3.906944 3.074234 2.176403 4.705965 4.306071 4.605651 1.094258 3.439246 2.972657 3.448018 2.175715 3.916566 6.013972 4.337110 6.957694 5.572330 4.670884 6.779266 7.121229 8.347380 5.711915 5.094731 0.000000 5.857766 6.170628 8.223917 2.684386 5.020692 2.936836 3.761839 2.172926 4.046669 4.448606 2.994259 3.436676 1.093766 4.513172 3.450860 3.914628 2.178330 3.672177 3.372761 4.508316 4.258969 4.757706 4.764340 6.454951 6.995177 4.824848 5.436413 4.337477 0.000000 6.234847 8.839493 10.303366 2.850370 6.799857 4.138578 2.178346 2.891953 4.376623 3.388917 5.367577 3.060206 3.681927 1.106012 4.571265 3.937963 4.446462 6.448465 5.853329 7.699221 7.205156 5.821696 8.036149 8.081030 9.138921 5.426075 3.832947 3.119708 4.115741 0.000000 7.879366 10.561024 12.072857 3.445411 8.533968 4.427038 2.133238 4.103933 4.107884 2.749765 5.859338 4.323037 5.087400 1.102573 6.224170 5.428376 6.060856 6.836350 6.554949 8.193168 7.959042 7.521593 8.695124 9.832636 10.898308 5.006234 2.691182 4.012442 5.346214 1.785336 0.000000 6.609940 9.818452 11.181046 3.025956 7.561913 4.267704 2.187239 3.306737 4.386524 3.305623 5.520532 3.004899 4.541017 1.106613 5.157143 4.092363 5.326149 6.749790 5.839263 7.981824 7.228199 6.401368 8.198077 8.821195 10.016115 5.392065 3.649164 2.428985 5.124556 1.779882 1.780257 0.000000 2.474852 6.580729 7.445916 4.659984 4.003778 5.826080 5.271443 3.447098 6.884723 6.601036 6.141923 2.185788 3.915369 4.921681 2.158994 1.094661 3.424200 7.476832 5.505197 8.151123 6.388179 2.644722 7.678903 4.993464 6.385545 7.897688 7.431870 2.528392 5.009001 4.544015 5.944554 4.439640 0.000000 4.098028 3.806303 5.759418 4.621576 2.674582 5.187071 5.676720 3.427428 6.413816 6.664339 5.003788 3.918112 2.152801 5.968625 2.198479 3.447440 1.096307 5.716873 4.741640 6.145860 5.240369 2.847932 5.930657 4.045546 4.531316 7.239907 7.640872 5.012211 2.480183 5.275588 6.903951 6.321660 4.342562 0.000000 9.465784 9.438360 11.651700 4.016957 8.666161 2.693474 4.757606 4.833131 2.864992 4.211657 2.178832 6.125609 4.739348 6.200847 7.058077 7.113324 5.960913 1.095856 3.436729 2.175409 3.913803 8.420404 3.442333 10.075834 10.456702 2.560225 4.960563 6.513998 3.980529 6.463970 6.674780 6.873541 8.122129 6.229468 0.000000 6.139532 7.561386 9.324154 2.901390 5.998541 2.783590 4.199284 2.690643 4.052813 4.748054 2.186459 3.097224 3.147151 5.195033 4.148578 3.814519 3.845562 3.440963 1.094776 3.917416 2.168957 5.387211 3.439445 7.337056 8.128842 4.660710 5.796525 3.423047 3.527546 5.395961 6.172360 5.201394 4.556783 4.601547 4.348275 0.000000 10.216028 9.357679 11.585376 5.923912 9.084917 4.669784 6.946924 6.365633 5.171189 6.566978 3.456307 7.521175 6.003340 8.370235 7.968829 8.243180 6.882475 2.172345 3.919133 1.096047 3.437248 9.108422 2.180941 10.355575 10.486356 4.813257 7.371436 8.010295 5.297083 8.556262 8.984008 8.912557 9.205950 6.927001 2.499300 5.013433 0.000000 7.201256 7.403432 9.187391 5.215494 6.536652 4.713447 6.564509 4.911529 5.910825 6.918061 3.453272 5.326435 4.804843 7.638263 5.514281 5.615082 5.111157 3.914057 2.171004 3.436815 1.095995 6.362878 2.179942 7.664985 8.112343 6.196431 7.955345 5.768507 4.924573 7.756296 8.602597 7.683775 6.259326 5.455177 5.009776 2.487139 4.346968 0.000000 9.243134 8.375141 10.401469 6.387282 8.136217 5.427338 7.663582 6.404139 6.351562 7.646417 3.954970 7.218969 6.032326 8.959328 7.333773 7.646923 6.529893 3.444523 3.446696 2.184282 2.183761 8.226755 1.095610 9.254173 9.375817 6.272210 8.603258 7.730750 5.682454 9.089155 9.785216 9.252577 8.451217 6.586306 4.348489 4.342657 2.517950 2.516264 0.000000 3.240805 2.140064 3.820362 6.354217 1.020438 6.969960 7.430784 5.013314 8.272244 8.515533 6.625529 5.035478 3.980594 7.568587 2.667462 4.050254 2.628010 7.359759 6.014909 7.538182 6.221828 2.117021 7.005502 2.132406 2.575031 9.100607 9.506024 6.064947 4.473199 6.844368 8.553631 7.715050 4.549646 2.047698 8.014184 5.728379 8.314853 6.086396 7.441791 0.000000 2.752366 3.155654 2.770313 8.407219 2.128592 9.187581 9.397097 6.982474 10.508460 10.621016 8.868766 6.458481 6.336301 9.284767 4.193673 5.125789 4.968482 9.767742 7.982126 9.867652 8.096437 2.777136 9.077819 1.108544 2.138210 11.393276 11.586937 7.252103 7.067604 8.588713 10.295928 9.131261 4.990669 4.768825 10.537942 7.436037 10.712514 7.633847 9.389125 2.862629 0.000000 2.750919 3.179584 2.756526 8.391742 2.125120 9.301467 9.215797 6.968948 10.530304 10.481943 9.192966 6.517002 6.244855 8.919319 4.176360 5.198275 4.855926 10.085875 8.538588 10.360713 8.853050 2.766248 9.780124 1.107385 2.139970 11.470907 11.374725 7.359210 6.928870 8.071769 9.837210 8.863020 5.133928 4.559248 10.713999 8.018636 11.180814 8.581144 10.209361 2.897506 1.757405 0.000000 5.814128 0.994513 2.418209 9.134478 3.615114 9.517415 10.250737 7.905140 10.799997 11.206329 8.934649 8.094858 6.687015 10.474143 5.757109 7.138282 5.492956 9.309110 8.351497 9.151943 8.164501 4.994013 8.583185 3.292414 1.980156 11.495492 12.195387 9.137130 6.838069 9.693893 11.401921 10.725444 7.569244 4.579331 9.918786 8.310875 9.670235 7.955625 8.696475 3.090879 3.942626 3.965154 0.000000 0.3261189 0.1077067 0.0872186 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= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14268 LenP2D= 44329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.55D-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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1106.20192517887 -1106.34797344534 -0.146048266467 -1106.44706413331 -0.099090687966 -1105.75616637267 0.690897760632 -1106.62990696540 -0.873740592727 -1106.67841787128 -0.048510905877 -1106.68520418626 -0.006786314977 -1106.68564301641 -0.000438830159 -1106.68568105396 -0.000038037545 -1106.68569025856 -0.000009204602 -1106.68585212453 -0.000161865967 -1106.68585239411 -0.000000269585 -1106.68585246781 -0.000000073693 -1106.68585278402 -0.000000316209 -1106.68585280269 -0.000000018669 -1106.68585280361 -0.000000000923 -1106.68585280375 -0.000000000145 -1106.68585280374 0.000000000010 -1106.68585280 18 1.102312617413e+03 -6.609938741322e+03 2.385815671257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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. -5.58587614e-01 -1.16259691e+00 -9.61370905e-02 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 8 8 8 7 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 1 1 1 1 1 0.032398881 0.063502862 0.012649489 -0.026266054 -0.015445870 0.005821763 0.067563241 0.009510442 0.017625988 -0.007564043 -0.001279045 0.002770831 0.006930159 0.003620360 0.001487732 0.002851651 0.004363204 -0.001276417 0.001544725 -0.008109369 -0.001201290 -0.013969181 -0.000185214 -0.000589593 0.001913110 0.005245920 -0.002695676 0.004299401 -0.005356754 -0.001121503 -0.004004667 0.010740808 0.002272803 -0.003691131 0.002586350 0.003987771 -0.006674550 -0.002485181 -0.004596548 0.003403276 0.014034395 0.000117638 0.010705196 0.000619271 0.002176902 0.003750238 0.007255797 0.006368190 0.003906567 -0.007005509 -0.005688569 -0.005575648 -0.000737136 -0.004044942 0.005363238 0.000642789 0.004683361 -0.004476243 -0.006011371 -0.007711273 0.007271176 -0.002316198 0.007042797 -0.021805931 -0.061544847 -0.015324482 0.003970602 -0.010646854 -0.001929163 0.002591443 0.011737488 -0.014667094 -0.041256796 -0.002683706 -0.014689233 -0.007903584 -0.009437150 -0.000170577 -0.009192840 0.009405042 0.001312180 -0.001946297 0.000012973 0.001501725 -0.001131217 0.000994573 -0.000469082 0.002787651 -0.000064697 -0.000758204 -0.002083291 -0.000619992 0.000148775 0.002293874 0.003021123 0.004061129 0.001365719 0.000230664 0.000036454 0.001564153 -0.000650311 -0.001556102 -0.002190773 0.002636360 -0.002352179 0.000743402 0.002154558 0.003289810 -0.001483003 -0.002687679 -0.003716018 0.003187240 -0.002013518 0.003222404 0.001858987 -0.004888543 -0.000803696 -0.004411770 0.000545085 0.000237580 -0.009316584 -0.013272143 0.000906963 0.000136786 0.001420216 0.006769453 0.002542888 0.003160805 -0.003130096 0.067563241 0.012621251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.70507391882 -1106.70508464996 -0.000010731142 -1106.70508460393 0.000000046030 -1106.70508469374 -0.000000089816 -1106.70508470921 -0.000000015464 -1106.70508471360 -0.000000004396 -1106.70508471362 -0.000000000018 -1106.70508471373 -0.000000000110 -1106.70508471 8 1.101296245311e+03 -6.543323553014e+03 2.353008333359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840213 -18.791968 -18.738738 -14.054189 -14.039562 -10.066649 -10.010534 -9.970179 -9.967408 -9.934851 -9.934796 -9.932054 -9.930905 -9.926142 -9.925058 -9.922496 -9.921362 -9.906161 -9.905882 -9.904659 -9.904168 -9.903977 -9.901251 -9.889584 -9.888284 -1.043803 -0.965038 -0.953815 -0.908152 -0.859135 -0.801328 -0.776796 -0.742275 -0.711412 -0.709750 -0.696180 -0.676382 -0.673520 -0.670184 -0.609645 -0.598332 -0.587831 -0.572704 -0.549783 -0.546514 -0.543200 -0.514471 -0.511377 -0.510388 -0.477955 -0.464789 -0.455805 -0.438337 -0.435684 -0.431469 -0.420643 -0.412495 -0.406514 -0.401926 -0.396200 -0.393708 -0.392413 -0.382606 -0.378581 -0.372589 -0.368060 -0.364178 -0.360561 -0.357948 -0.350610 -0.345278 -0.339733 -0.330234 -0.324939 -0.321424 -0.311481 -0.305659 -0.303282 -0.298470 -0.260144 -0.251522 -0.249353 -0.234626 -0.229027 -0.225112 -0.213439 -0.207771 -0.173364 -0.085884 -0.074702 -0.058320 -0.050178 -0.035610 -0.005996 0.010066 0.015842 0.040203 0.055139 0.076877 0.086015 0.087394 0.091316 0.096313 0.102906 0.110820 0.116734 0.129036 0.131075 0.131212 0.133786 0.137181 0.137962 0.142182 0.148752 0.150870 0.154426 0.165915 0.169972 0.175793 0.178506 0.181623 0.191025 0.193068 0.200223 0.201719 0.209327 0.211448 0.219152 0.223656 0.231170 0.236792 0.245779 0.251896 0.253236 0.257983 0.260475 0.267231 0.273125 0.279286 0.282422 0.288099 0.298206 0.300900 0.303133 0.315908 0.323521 0.327045 0.329204 0.333023 0.337121 0.340273 0.345245 0.348680 0.354901 0.360075 0.363121 0.364067 0.368588 0.377768 0.383343 0.388355 0.392650 0.395405 0.398367 0.406423 0.410674 0.417756 0.424607 0.428149 0.432014 0.435194 0.439677 0.447304 0.452686 0.460441 0.463634 0.470072 0.474844 0.482774 0.488278 0.492733 0.502221 0.514971 0.522357 0.545374 0.547137 0.552296 0.565948 0.574177 0.579394 0.586171 0.601107 0.607494 0.613187 0.621239 0.631487 0.631967 0.638874 0.648970 0.658959 0.668048 0.677897 0.684300 0.695746 0.697596 0.706513 0.741085 0.755606 0.764065 0.764468 0.773651 0.791852 0.810472 0.815878 0.820182 0.844297 0.861409 0.872550 0.884373 0.891589 0.906819 0.912795 0.924731 0.933173 0.949145 0.965611 0.971860 0.983283 0.990998 0.994653 1.019256 1.024469 1.030324 1.054803 1.063709 1.072907 1.088065 1.102364 1.105077 1.113632 1.121806 1.130770 1.157795 1.179569 1.212048 1.226711 1.232742 1.254242 1.282284 1.310789 1.313325 1.351147 1.378213 1.413858 1.429745 1.483377 1.501776 1.541668 1.559396 1.650786 1.696873 22.275483 22.336488 22.366549 22.443632 22.493309 22.507119 22.554188 22.556460 22.564973 22.573585 22.586937 22.618107 22.643529 22.654514 22.685612 22.702899 22.717309 22.759798 22.771879 22.782396 31.493397 31.553368 41.416581 41.502200 41.559044 29.116479 29.116947 29.117746 22.044926 22.044951 15.957601 15.956853 15.956924 15.956000 15.957171 15.953544 15.954454 15.955074 15.953809 15.953887 15.954070 15.954474 15.955809 15.955675 15.956257 15.954345 15.954736 15.956057 15.954776 15.955169 2.510993 2.848818 2.413910 1.819171 2.144086 1.521222 1.496822 1.623719 1.553563 1.680925 1.643209 1.643990 1.595390 1.675093 1.612871 1.808751 1.669181 1.457840 1.594948 1.611781 1.553459 1.246755 1.476495 1.585004 1.170189 1.652151 1.172475 1.360452 2.055363 1.740024 1.322699 1.468615 1.278795 1.390968 1.336609 1.335369 1.513414 1.160956 1.267822 1.181752 2.253027 1.611256 1.457785 1.418485 1.324108 1.311829 1.731246 1.279446 1.393395 1.302485 1.255386 1.526742 2.278432 1.387676 2.463242 1.346159 1.146260 1.179937 1.943692 1.161443 2.194524 1.644453 1.293735 1.680722 2.284255 1.383450 1.498928 1.387209 1.839439 1.628373 1.822571 1.485373 1.466314 1.186072 1.398094 1.652759 1.439726 1.458089 1.597078 1.544037 1.471153 1.765342 1.335443 1.507838 1.402304 1.278651 1.235467 1.222304 1.427789 1.256783 1.320015 1.232534 1.506377 1.334331 1.678667 1.664023 1.346755 1.287278 1.600334 1.681293 1.234623 1.403351 1.331763 1.477475 1.349996 1.586914 1.251520 1.454062 1.392155 1.671399 1.291728 1.408185 1.409737 1.469154 1.790115 1.814093 1.473520 1.843812 1.288030 1.650456 1.457554 1.814151 1.769374 1.748133 1.589041 1.648510 1.776554 1.581421 1.499084 1.565138 1.889801 1.623010 1.642749 1.712177 1.915453 1.718251 1.807500 1.940381 1.886001 1.732937 1.823796 1.656563 1.943650 2.157806 2.021494 1.844471 2.259524 2.042434 2.714746 2.280966 2.353834 2.271246 1.943014 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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 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13252 0.85920 0.97139 0.86494 1.26942 1.06854 1.03802 0.42226 0.33942 0.31961 1.13235 0.85943 0.95140 0.88316 1.18852 1.12452 1.13746 0.42642 0.36747 0.38142 1.13256 0.85912 0.98011 0.85327 1.05358 1.16510 1.15235 0.21232 0.40139 0.40328 1.15918 0.83097 0.81960 0.77314 0.97129 0.97847 1.13567 0.12894 0.13378 0.42562 1.15912 0.83116 0.82128 0.71750 0.94115 1.08039 1.10127 0.12591 0.30151 0.34418 1.17431 0.81403 0.75371 0.33764 0.87682 0.85000 0.86564 -0.05118 -0.09469 0.21765 1.17439 0.81419 0.76028 0.29655 0.87583 0.83690 0.84530 -0.02619 -0.11219 0.19638 1.17438 0.81404 0.76293 0.35694 0.81667 0.85646 0.90009 -0.08467 0.11625 -0.10154 1.17432 0.81415 0.74532 0.54830 0.91468 0.90666 0.81195 0.15599 0.07930 0.26183 1.17433 0.81420 0.74473 0.53304 0.90836 0.90487 0.82275 0.13740 0.10320 0.27145 1.17435 0.81387 0.75342 0.44122 0.83913 0.89944 0.86590 0.07254 -0.09151 -0.09007 1.17436 0.81401 0.75061 0.56056 0.93374 0.81731 0.87239 0.08857 0.21702 0.16741 1.17437 0.81397 0.75308 0.54612 0.91832 0.81503 0.88475 0.05432 0.20296 0.20967 1.17417 0.81434 0.72215 0.71966 0.93493 0.87610 0.92964 0.23071 0.17403 0.21608 1.17435 0.81388 0.75225 0.48565 0.89484 0.82840 0.88350 -0.06087 0.08140 -0.14205 1.17439 0.81398 0.75307 0.58444 0.92242 0.79479 0.89149 0.05431 0.19495 0.18066 1.17437 0.81399 0.74951 0.57113 0.92671 0.80497 0.88220 0.10493 0.20148 0.10331 1.17438 0.81402 0.75107 0.56137 0.82919 0.91419 0.86830 0.23377 0.05630 0.21079 1.17438 0.81397 0.75129 0.54841 0.82545 0.92762 0.85984 0.18504 0.09456 0.17653 1.17442 0.81414 0.75428 0.52632 0.81962 0.92352 0.86123 0.15845 0.07002 0.13038 1.17442 0.81413 0.75455 0.52591 0.82493 0.91308 0.86630 0.21450 -0.01039 0.16385 1.17451 0.81400 0.78899 0.23523 0.90908 0.79203 0.79402 0.07054 0.11228 0.12780 1.17441 0.81418 0.75419 0.53195 0.82032 0.93197 0.85133 0.15326 0.13951 0.07761 1.17423 0.81429 0.73679 0.63217 0.78532 0.94195 0.94663 0.03493 0.15625 0.16433 1.17469 0.81395 0.81068 0.24552 0.85323 0.79174 0.77460 0.07002 0.14202 0.14279 0.51421 0.23019 0.51418 0.23546 0.51396 0.22649 0.51293 0.21452 0.50697 0.24963 0.50903 0.24852 0.50922 0.26298 0.50848 0.21244 0.51735 0.26921 0.51618 0.24031 0.51695 0.23401 0.51629 0.26019 0.51640 0.25813 0.51601 0.25619 0.48677 0.14861 0.50102 0.21708 0.50134 0.21530 0.46804 0.13637 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 40 41 42 43 O O O N 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 H H H H H -0.285304 -0.452156 -0.213078 -0.356682 -0.423469 0.256062 0.338573 0.388460 -0.412510 -0.414336 0.321707 -0.395974 -0.372595 -0.791823 0.288663 -0.364515 -0.332617 -0.413393 -0.357071 -0.232365 -0.241279 0.181529 -0.248732 -0.386904 0.180778 0.255606 0.250358 0.259542 0.272552 0.243399 0.242450 0.227803 0.279081 0.213433 0.243501 0.249042 0.223519 0.225467 0.227802 0.364621 0.281900 0.283365 0.395588 0.00000 -3.78409736e-01 -7.41572940e-01 -1.03383488e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9618 -1.8849 -2.6277 3.3739 -165.3645 -135.9392 -141.9875 -15.0143 -7.7199 2.5312 -17.6008 11.8245 5.7762 -15.0143 -7.7199 2.5312 -203.8704 -46.7681 10.4091 -25.6421 -30.7321 -65.8850 15.6001 -25.1061 -13.6519 -13.9096 -13267.3589 -3378.8524 -768.8448 -228.4673 -49.3016 -274.7841 -153.3183 -198.6368 -140.2089 -2354.0531 -1933.0257 -713.0509 24.3475 -81.5665 -126.2606 0 -1106.7050847 9.574E-9 1.071E-5 -13.0857579,8.7912601,4.2944978,-11.1627512,-5.7395256,1.8819155 C01[X(C20H18N2O3)] -0.3784097 -0.7415729 -1.0338349 @ -0.000019168 -0.000017834 -0.000018475 0.000026498 0.000017515 0.000024782 0.000027075 0.000000844 0.000008306 -0.000006687 -0.000000671 -0.000024390 0.000016288 0.000005301 0.000000555 0.000009868 0.000013121 0.000006295 0.000006249 -0.000007995 0.000011128 -0.000002864 -0.000000467 -0.000000885 -0.000004703 0.000000345 0.000001446 -0.000004613 -0.000001940 -0.000004799 0.000005674 0.000003786 0.000007298 0.000006076 -0.000000808 0.000002220 -0.000010541 0.000000966 0.000007290 0.000001612 0.000005710 -0.000003659 -0.000021095 -0.000003652 -0.000008308 -0.000002854 0.000001636 -0.000004187 0.000009266 0.000003240 0.000003948 -0.000000449 -0.000009675 -0.000002849 -0.000008018 0.000006381 -0.000007960 -0.000004624 0.000007159 -0.000002881 -0.000000748 -0.000010469 -0.000001813 0.000040864 0.000008568 0.000026537 0.000003139 0.000002815 0.000006989 -0.000005269 0.000006617 0.000025458 -0.000048413 -0.000030431 -0.000036045 0.000000479 0.000000853 -0.000002946 0.000001446 0.000003820 -0.000003138 0.000000435 -0.000000692 0.000000951 0.000001787 -0.000000287 -0.000002674 0.000003292 -0.000001621 -0.000001339 0.000001049 0.000000203 -0.000001957 0.000001772 0.000003238 -0.000003252 -0.000000286 -0.000000213 0.000000990 -0.000005712 -0.000005696 -0.000000285 -0.000000246 0.000003120 -0.000001541 0.000001604 0.000001734 0.000001446 -0.000001040 0.000000127 -0.000000121 -0.000001589 0.000004096 0.000001715 -0.000003185 -0.000000146 -0.000000614 -0.000008770 0.000002340 0.000005374 -0.000003412 -0.000005054 -0.000005584 0.000004294 -0.000005281 -0.000006607 -0.000004483 -0.000000606 0.000003582 316.2255999999998 AuxInfo=1/0/N:14,23,20,21,18,19,10,16,17,12,13,9,24,7,11,15,8,6,25,22,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:43O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7s9;s6;s8;s8;s7;;s12s15;s13s15;s11;s11;s18;s19;s1s5s15;s20s21;s5;s2s3s24;s9;s10;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s23;s5;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000213336 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:14,23,20,21,18,19,10,16,17,12,13,9,24,7,11,15,8,6,25,22,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:43O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7s9;s6;s8;s8;s7;;s12s15;s13s15;s11;s11;s18;s19;s1s5s15;s20s21;s5;s2s3s24;s9;s10;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s23;s5;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24467.inp" -scrdir="/scratch/" chk=000213336-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 000213336 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 16 16 16 14 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 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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| 0.000152 0.000045 0.115530 0.026330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.165477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1982.3139064055 286 672 286 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:14,23,20,21,18,19,10,16,17,12,13,9,24,7,11,15,8,6,25,22,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:43O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7s9;s6;s8;s8;s7;;s12s15;s13s15;s11;s11;s18;s19;s1s5s15;s20s21;s5;s2s3s24;s9;s10;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s23;s5;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837181 0.000000 5.184721 2.327130 0.000000 6.508598 8.343175 10.150657 0.000000 2.311228 2.620822 3.670980 6.577643 0.000000 7.567839 8.814575 10.785117 1.423654 7.349720 0.000000 7.256966 9.442289 11.168564 1.417234 7.569708 2.315949 0.000000 5.102493 7.064605 8.775837 1.437123 5.167287 2.546039 2.522152 0.000000 8.754857 10.110645 12.091275 2.270535 8.638090 1.403524 2.297114 3.657901 0.000000 8.588912 10.454148 12.303289 2.268181 8.753438 2.301065 1.399738 3.646929 1.434076 0.000000 7.635058 8.305518 10.354025 2.570662 7.122614 1.473714 3.735508 3.124855 2.584999 3.738981 0.000000 4.251250 7.171830 8.580518 2.478092 4.912253 3.690401 3.189665 1.416855 4.702886 4.469537 4.229638 0.000000 4.885953 5.906359 7.787047 2.470388 4.347037 3.139639 3.590692 1.417082 4.344406 4.554629 3.302788 2.449141 0.000000 6.897048 9.614330 11.126531 2.573022 7.540134 3.757088 1.503188 3.057855 3.770222 2.621954 5.106641 3.223071 4.124112 0.000000 2.434914 4.800572 6.136634 4.279893 2.465987 5.242458 5.206117 2.842820 6.466552 6.447056 5.313953 2.456477 2.457273 5.181681 0.000000 2.846566 6.172311 7.355643 3.763191 3.727504 4.898805 4.517174 2.446214 6.014086 5.825060 5.199328 1.407245 2.820999 4.359080 1.417697 0.000000 3.727574 4.644327 6.413763 3.758993 2.944325 4.497625 4.811830 2.447384 5.738652 5.893107 4.473910 2.822516 1.407573 5.066916 1.420172 2.442336 0.000000 8.786669 8.804558 10.977433 3.780505 7.994199 2.498459 4.778818 4.392356 3.122188 4.475231 1.425196 5.593347 4.289259 6.208731 6.434187 6.497917 5.413343 0.000000 6.908533 7.692654 9.621895 3.141041 6.448368 2.545643 4.465097 3.176904 3.789000 4.763186 1.425011 3.930639 3.338398 5.653939 4.777945 4.666091 4.171170 2.443903 0.000000 9.243151 8.747653 10.929858 4.997574 8.245402 3.801889 6.106617 5.379814 4.496965 5.862240 2.468323 6.480400 5.099611 7.507825 7.003176 7.208041 5.992357 1.410278 2.823106 0.000000 7.474763 7.616411 9.557737 4.531213 6.748379 3.831817 5.863556 4.439083 4.983498 6.085245 2.465704 5.112202 4.322668 7.054744 5.513553 5.608995 4.890411 2.818104 1.410889 2.441238 0.000000 1.274554 3.999581 4.885999 5.783430 1.383348 6.727964 6.670917 4.346483 7.969125 7.937948 6.693939 3.805357 3.863585 6.510284 1.505426 2.495552 2.583649 7.752990 6.022683 8.174076 6.548697 0.000000 8.648576 8.167031 10.237247 5.309945 7.667645 4.331839 6.572282 5.406314 5.280417 6.558163 2.859360 6.285440 5.118801 7.882095 6.601809 6.829459 5.765976 2.450665 2.453712 1.415026 1.414689 7.630395 0.000000 2.766757 2.425504 2.457855 8.019249 1.461087 8.805699 8.978703 6.598846 10.096974 10.189306 8.543692 6.232795 5.805252 8.857770 3.823412 4.949752 4.400055 9.385345 7.803126 9.548462 7.989835 2.461096 8.889237 0.000000 4.268127 1.406792 1.245533 8.909011 2.485937 9.541467 9.940267 7.540137 10.846623 11.064565 9.132633 7.388812 6.544049 9.940152 4.943067 6.205686 5.172702 9.786007 8.427089 9.796095 8.428851 3.777670 9.140060 1.516906 0.000000 9.748268 10.857161 12.906294 3.320702 9.528672 2.213201 3.349110 4.667568 1.088992 2.260677 2.941608 5.727558 5.246672 4.787830 7.432845 7.024871 6.638506 3.031800 4.213002 4.312416 5.212386 8.925875 5.263334 10.987783 11.666117 0.000000 9.462652 11.443641 13.268752 3.318948 9.717770 3.354716 2.210714 4.649663 2.261942 1.089118 4.754933 5.368409 5.562860 2.983861 7.396259 6.719569 6.879161 5.362532 5.812181 6.749485 7.112896 8.868275 7.525954 11.139726 12.036319 2.739441 0.000000 4.901636 8.202361 9.514218 2.702824 5.866924 3.906944 3.074234 2.176403 4.705965 4.306072 4.605652 1.094259 3.439247 2.972657 3.448018 2.175715 3.916566 6.013972 4.337110 6.957694 5.572330 4.670884 6.779266 7.121228 8.347380 5.711916 5.094732 0.000000 5.857767 6.170628 8.223917 2.684386 5.020692 2.936835 3.761838 2.172926 4.046669 4.448606 2.994259 3.436676 1.093767 4.513173 3.450860 3.914628 2.178330 3.672177 3.372761 4.508316 4.258969 4.757707 4.764339 6.454952 6.995177 4.824847 5.436412 4.337478 0.000000 6.234847 8.839493 10.303365 2.850370 6.799856 4.138578 2.178345 2.891952 4.376623 3.388918 5.367577 3.060205 3.681927 1.106012 4.571264 3.937962 4.446460 6.448465 5.853328 7.699220 7.205155 5.821695 8.036149 8.081030 9.138921 5.426075 3.832947 3.119708 4.115741 0.000000 7.879367 10.561024 12.072856 3.445411 8.533968 4.427038 2.133238 4.103933 4.107884 2.749765 5.859338 4.323037 5.087401 1.102573 6.224170 5.428377 6.060856 6.836349 6.554949 8.193167 7.959042 7.521593 8.695123 9.832637 10.898309 5.006234 2.691181 4.012443 5.346214 1.785337 0.000000 6.609940 9.818453 11.181046 3.025956 7.561913 4.267704 2.187239 3.306737 4.386523 3.305623 5.520532 3.004899 4.541018 1.106614 5.157144 4.092364 5.326148 6.749790 5.839262 7.981824 7.228198 6.401368 8.198077 8.821196 10.016115 5.392065 3.649163 2.428985 5.124557 1.779882 1.780258 0.000000 2.474852 6.580728 7.445915 4.659984 4.003778 5.826080 5.271443 3.447098 6.884723 6.601037 6.141924 2.185789 3.915369 4.921681 2.158994 1.094660 3.424199 7.476832 5.505197 8.151122 6.388178 2.644721 7.678903 4.993463 6.385545 7.897688 7.431870 2.528392 5.009001 4.544015 5.944555 4.439640 0.000000 4.098030 3.806303 5.759418 4.621575 2.674582 5.187071 5.676720 3.427428 6.413816 6.664339 5.003788 3.918112 2.152801 5.968626 2.198479 3.447441 1.096308 5.716873 4.741641 6.145859 5.240368 2.847933 5.930656 4.045547 4.531316 7.239907 7.640872 5.012212 2.480183 5.275588 6.903952 6.321661 4.342562 0.000000 9.465785 9.438361 11.651700 4.016957 8.666161 2.693474 4.757606 4.833131 2.864992 4.211657 2.178831 6.125609 4.739348 6.200847 7.058077 7.113324 5.960913 1.095855 3.436729 2.175408 3.913803 8.420405 3.442332 10.075835 10.456702 2.560225 4.960563 6.513998 3.980528 6.463970 6.674780 6.873542 8.122129 6.229468 0.000000 6.139533 7.561387 9.324154 2.901390 5.998542 2.783590 4.199284 2.690643 4.052812 4.748054 2.186459 3.097224 3.147151 5.195034 4.148578 3.814520 3.845561 3.440962 1.094776 3.917415 2.168956 5.387212 3.439444 7.337057 8.128843 4.660710 5.796525 3.423048 3.527546 5.395960 6.172360 5.201394 4.556783 4.601547 4.348274 0.000000 10.216029 9.357679 11.585375 5.923912 9.084916 4.669784 6.946924 6.365633 5.171189 6.566978 3.456306 7.521175 6.003340 8.370235 7.968829 8.243180 6.882475 2.172345 3.919134 1.096047 3.437248 9.108423 2.180941 10.355576 10.486356 4.813257 7.371436 8.010296 5.297083 8.556262 8.984007 8.912558 9.205950 6.927000 2.499299 5.013433 0.000000 7.201257 7.403432 9.187391 5.215495 6.536652 4.713446 6.564509 4.911530 5.910824 6.918061 3.453272 5.326435 4.804843 7.638264 5.514281 5.615082 5.111157 3.914056 2.171004 3.436815 1.095994 6.362879 2.179942 7.664985 8.112344 6.196431 7.955344 5.768507 4.924573 7.756295 8.602598 7.683775 6.259327 5.455177 5.009776 2.487139 4.346968 0.000000 9.243135 8.375142 10.401469 6.387283 8.136217 5.427338 7.663582 6.404139 6.351562 7.646418 3.954970 7.218969 6.032326 8.959328 7.333773 7.646923 6.529893 3.444523 3.446696 2.184282 2.183762 8.226755 1.095611 9.254173 9.375817 6.272211 8.603257 7.730750 5.682454 9.089154 9.785216 9.252577 8.451216 6.586306 4.348489 4.342657 2.517950 2.516263 0.000000 3.240806 2.140064 3.820362 6.354216 1.020438 6.969959 7.430783 5.013314 8.272243 8.515533 6.625528 5.035477 3.980593 7.568587 2.667462 4.050254 2.628010 7.359758 6.014909 7.538181 6.221827 2.117021 7.005502 2.132407 2.575032 9.100606 9.506023 6.064947 4.473199 6.844367 8.553631 7.715051 4.549645 2.047698 8.014183 5.728379 8.314852 6.086396 7.441791 0.000000 2.752366 3.155653 2.770312 8.407219 2.128592 9.187581 9.397096 6.982474 10.508460 10.621016 8.868767 6.458481 6.336301 9.284766 4.193673 5.125789 4.968482 9.767742 7.982126 9.867652 8.096437 2.777136 9.077819 1.108543 2.138210 11.393276 11.586936 7.252103 7.067605 8.588712 10.295928 9.131261 4.990669 4.768825 10.537942 7.436038 10.712514 7.633848 9.389125 2.862629 0.000000 2.750920 3.179583 2.756526 8.391743 2.125120 9.301467 9.215797 6.968949 10.530304 10.481943 9.192967 6.517002 6.244855 8.919319 4.176361 5.198276 4.855927 10.085876 8.538589 10.360713 8.853050 2.766248 9.780124 1.107385 2.139970 11.470907 11.374725 7.359210 6.928871 8.071769 9.837210 8.863021 5.133928 4.559248 10.713999 8.018637 11.180814 8.581145 10.209361 2.897507 1.757404 0.000000 5.814129 0.994513 2.418209 9.134478 3.615114 9.517415 10.250737 7.905141 10.799997 11.206329 8.934650 8.094858 6.687015 10.474143 5.757109 7.138283 5.492957 9.309110 8.351498 9.151943 8.164501 4.994013 8.583185 3.292415 1.980156 11.495492 12.195387 9.137131 6.838070 9.693892 11.401921 10.725445 7.569243 4.579331 9.918787 8.310875 9.670235 7.955626 8.696475 3.090879 3.942626 3.965154 0.000000 C20H18N2O3 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 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:14,23,20,21,18,19,10,16,17,12,13,9,24,7,11,15,8,6,25,22,5,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:43O1OO1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7s9;s6;s8;s8;s7;;s12s15;s13s15;s11;s11;s18;s19;s1s5s15;s20s21;s5;s2s3s24;s9;s10;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s23;s5;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3261189 0.1077067 0.0872186 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= 17391 NPrTT= 89832 LenC2= 14268 LenP2D= 44329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.55D-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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1106.22801474747 -1106.35532593979 -0.127311192321 -1106.42751745334 -0.072191513543 -1105.83054533368 0.596972119658 -1106.66665112386 -0.836105790185 -1106.69556000803 -0.028908884170 -1106.70441867369 -0.008858665663 -1106.70500525190 -0.000586578210 -1106.70504303884 -0.000037786937 -1106.70504935455 -0.000006315708 -1106.70506885041 -0.000019495860 -1106.70506891543 -0.000000065016 -1106.70506920059 -0.000000285167 -1106.70506935388 -0.000000153289 -1106.70506937394 -0.000000020061 -1106.70506937590 -0.000000001953 -1106.70506937603 -0.000000000136 -1106.70506937607 -0.000000000039 -1106.70506938 18 1.101296328452e+03 -6.543323750387e+03 2.353008446154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034990. 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.41D+02 1.65D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.75D+02 3.65D+00. 129 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 6.97D-01 1.26D-01. 129 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 6.04D-04 2.28D-03. 100 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 9.90D-08 2.55D-05. 17 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 6.35D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.78D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 636 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.658 -10.716 279.677 -35.666 -12.578 160.057 551.246 -26.254 534.210 -103.024 -59.540 323.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4960.800S 2017-11-17T07:06:25.000+01:00 -18.84020 -18.79196 -18.73874 -14.05419 -14.03955 -10.06664 -10.01053 -9.97018 -9.96741 -9.93484 -9.93479 -9.93205 -9.93092 -9.92614 -9.92506 -9.92249 -9.92137 -9.90617 -9.90588 -9.90466 -9.90417 -9.90398 -9.90125 -9.88959 -9.88827 -1.04380 -0.96503 -0.95381 -0.90815 -0.85913 -0.80132 -0.77680 -0.74227 -0.71141 -0.70975 -0.69618 -0.67638 -0.67352 -0.67018 -0.60965 -0.59833 -0.58783 -0.57270 -0.54978 -0.54651 -0.54320 -0.51446 -0.51138 -0.51039 -0.47796 -0.46478 -0.45580 -0.43834 -0.43568 -0.43147 -0.42064 -0.41249 -0.40651 -0.40193 -0.39620 -0.39371 -0.39241 -0.38261 -0.37858 -0.37259 -0.36806 -0.36418 -0.36056 -0.35795 -0.35061 -0.34528 -0.33973 -0.33023 -0.32494 -0.32142 -0.31148 -0.30566 -0.30328 -0.29847 -0.26014 -0.25152 -0.24936 -0.23462 -0.22902 -0.22511 -0.21344 -0.20777 -0.17337 -0.08589 -0.07470 -0.05832 -0.05018 -0.03561 -0.00600 0.01007 0.01584 0.04020 0.05514 0.07688 0.08601 0.08740 0.09132 0.09631 0.10291 0.11083 0.11674 0.12903 0.13106 0.13121 0.13379 0.13719 0.13796 0.14218 0.14875 0.15087 0.15442 0.16593 0.16999 0.17580 0.17851 0.18163 0.19102 0.19307 0.20021 0.20171 0.20930 0.21145 0.21916 0.22365 0.23117 0.23681 0.24578 0.25189 0.25326 0.25797 0.26047 0.26727 0.27313 0.27925 0.28242 0.28809 0.29826 0.30094 0.30313 0.31592 0.32351 0.32705 0.32921 0.33300 0.33715 0.34032 0.34527 0.34869 0.35490 0.36005 0.36312 0.36409 0.36859 0.37778 0.38335 0.38835 0.39267 0.39540 0.39835 0.40646 0.41068 0.41777 0.42465 0.42817 0.43203 0.43523 0.43968 0.44730 0.45270 0.46045 0.46362 0.47008 0.47485 0.48277 0.48829 0.49275 0.50222 0.51497 0.52235 0.54536 0.54711 0.55230 0.56595 0.57418 0.57938 0.58619 0.60108 0.60753 0.61318 0.62124 0.63149 0.63196 0.63888 0.64896 0.65891 0.66801 0.67789 0.68430 0.69571 0.69757 0.70650 0.74108 0.75560 0.76407 0.76445 0.77362 0.79186 0.81048 0.81589 0.82017 0.84429 0.86140 0.87255 0.88438 0.89159 0.90683 0.91279 0.92473 0.93318 0.94913 0.96562 0.97187 0.98329 0.99101 0.99464 1.01927 1.02446 1.03032 1.05480 1.06369 1.07289 1.08806 1.10239 1.10509 1.11362 1.12180 1.13077 1.15780 1.17955 1.21200 1.22671 1.23274 1.25426 1.28227 1.31081 1.31331 1.35114 1.37821 1.41384 1.42974 1.48338 1.50177 1.54169 1.55942 1.65080 1.69689 22.27548 22.33649 22.36656 22.44364 22.49331 22.50711 22.55419 22.55646 22.56497 22.57359 22.58694 22.61811 22.64353 22.65452 22.68561 22.70290 22.71731 22.75980 22.77188 22.78239 31.49341 31.55337 41.41659 41.50221 41.55904 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 40 41 42 43 O O O N 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 H H H H H -0.285263 -0.452165 -0.213124 -0.356694 -0.423474 0.255961 0.338678 0.388305 -0.412472 -0.414343 0.321636 -0.395825 -0.372561 -0.791805 0.288847 -0.364568 -0.332621 -0.413388 -0.357106 -0.232353 -0.241213 0.181468 -0.248757 -0.386914 0.180847 0.255613 0.250325 0.259468 0.272550 0.243390 0.242456 0.227803 0.279082 0.213412 0.243496 0.249069 0.223515 0.225456 0.227815 0.364626 0.281901 0.283365 0.395562 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 O O O N N C C C C C C C C C C C C C C C C C C C C -0.285263 -0.056603 -0.213124 -0.356694 -0.058848 0.255961 0.338678 0.388305 -0.156860 -0.164018 0.321636 -0.136357 -0.100011 -0.078156 0.288847 -0.085486 -0.119209 -0.169892 -0.108037 -0.008838 -0.015757 0.181468 -0.020942 0.178351 0.180847 0.00000 4.08507908e-01 8.66622021e-01 -9.18560632e-01 3.17658341e+02 -1.07163415e+01 2.79676866e+02 -3.56664945e+01 -1.25783963e+01 1.60056808e+02 -5.2090 -4.3243 -0.0007 -0.0004 0.0004 4.4474 9.4795 26.8418 31.6435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7251 26.7694 31.6275 44.2702 47.5626 53.9151 65.6256 71.1288 87.9401 115.8958 125.0415 149.3351 182.7940 189.1175 193.6509 232.1320 265.7444 289.0754 300.5919 316.7116 358.3277 373.0598 396.0841 408.5942 410.5106 473.7270 488.0378 494.4574 516.8946 538.0547 550.2910 554.5376 582.3669 613.2948 615.3141 631.0346 643.1028 647.1290 666.2724 683.9426 702.3474 706.8162 717.8935 760.5194 767.1376 783.4151 798.0823 833.5379 850.0770 852.0678 866.1725 873.0298 914.9776 921.5861 959.3477 973.7128 976.5673 978.3463 986.7260 991.2276 991.9163 997.1099 1014.8588 1025.8370 1042.6254 1049.2968 1071.4476 1076.9350 1081.1751 1092.9852 1119.3996 1161.0847 1171.7670 1192.8466 1194.0593 1209.6696 1214.6446 1255.6771 1273.6739 1296.7837 1304.1946 1311.4625 1324.1200 1334.3019 1337.7810 1365.7346 1370.3358 1389.5753 1408.2224 1411.9342 1436.6025 1457.5461 1463.9737 1469.6508 1475.4814 1477.0259 1514.6900 1529.1407 1554.7901 1568.7988 1581.4382 1598.2631 1613.4606 1618.2366 1687.2971 2974.7536 2988.6022 3027.0601 3047.3977 3092.9700 3122.2832 3127.8710 3129.4906 3143.7218 3149.8580 3152.3985 3165.4695 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