Gaussian 09 GINC-KIMIK2065 CBGUSER 000295202 EM64L-G09RevD.01 16-Apr-2018 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 294.2414999999998 0 1 AuxInfo=1/0/N:24,15,22,23,18,20,19,21,8,10,9,11,16,17,13,14,12,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s4;s5;s4;s5;;s7;s7;s12;s12s13;s12s14;s8;s9;s10;s11;s18s20;s19s21;s15;s3;s2;s8;s9;s10;s11;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2374.inp" -scrdir="/scratch/" chk=000295202.chk nprocshared=4 mem=3GB #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 000295202 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 16 14 12 12 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 0 0 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 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 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 R46 R47 1 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 24 6 6 7 26 4 5 6 25 8 10 9 11 13 14 18 27 19 28 20 29 21 30 15 16 17 16 31 17 32 24 33 34 35 36 22 37 23 38 22 39 23 40 41 42 43 44 45 1.2159 1.4071 1.4355 1.0218 1.5168 1.5168 1.539 1.1246 1.4036 1.4018 1.4036 1.4018 1.4105 1.4047 1.3975 1.0876 1.3975 1.0876 1.397 1.0946 1.397 1.0946 1.5049 1.4034 1.4029 1.394 1.0868 1.3946 1.0954 1.5287 1.1093 1.1096 1.0893 1.09 1.3983 1.0887 1.3984 1.0887 1.3985 1.0892 1.3984 1.0892 1.0881 1.0881 1.0969 1.0952 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 6 6 7 4 4 4 5 5 6 3 3 8 3 3 9 1 1 2 2 2 13 4 4 18 5 5 19 4 4 20 5 5 21 15 15 16 7 7 16 7 7 17 12 12 12 24 24 33 12 12 13 12 12 14 8 8 22 9 9 23 10 10 22 11 11 23 18 18 20 19 19 21 15 15 15 43 43 44 2 2 2 3 3 3 3 3 3 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 15 15 15 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 7 26 26 5 6 25 6 25 25 8 10 10 9 11 11 2 3 3 13 14 14 18 27 27 19 28 28 20 29 29 21 30 30 16 17 17 16 31 31 17 32 32 24 33 34 33 34 34 13 35 35 14 36 36 22 37 37 23 38 38 22 39 39 23 40 40 20 41 41 21 42 42 43 44 45 44 45 45 126.1267 118.7137 115.1596 110.266 110.7846 107.8642 110.7843 107.8625 109.1796 118.8347 121.449 119.7089 118.8304 121.4534 119.7088 122.466 124.0976 113.4364 117.1971 122.6624 120.1405 119.9939 120.4581 119.5466 119.994 120.4561 119.5485 120.0268 119.9043 120.0668 120.0268 119.9085 120.0627 120.4038 120.4626 119.1313 119.5712 120.8794 119.5494 119.4625 120.4754 120.0621 111.1363 110.4079 110.3093 109.8475 109.8061 105.1685 120.7323 119.8453 119.4223 120.9616 119.8578 119.1805 120.2284 119.7989 119.9727 120.2284 119.8007 119.9709 120.2611 119.7035 120.0354 120.2614 119.7017 120.0369 119.7805 120.1088 120.1107 119.7802 120.1071 120.1127 111.3486 111.3054 111.4069 107.7166 107.0922 107.7654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 7 7 26 26 6 6 26 26 5 5 6 6 25 25 4 4 6 6 25 25 4 4 5 5 25 25 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 2 2 14 14 2 2 13 13 4 4 27 27 5 5 28 28 4 4 29 29 5 5 30 30 16 16 16 17 17 17 15 15 17 17 15 15 16 16 7 7 31 31 7 7 32 32 12 12 12 33 33 33 34 34 34 8 8 37 37 9 9 38 38 10 10 39 39 11 11 40 40 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 1 3 1 3 13 14 13 14 8 10 8 10 8 10 9 11 9 11 9 11 1 2 1 2 1 2 18 27 18 27 20 29 20 29 19 28 19 28 21 30 21 30 16 31 16 31 17 32 17 32 22 37 22 37 23 38 23 38 22 39 22 39 23 40 23 40 24 33 34 24 33 34 13 35 13 35 14 36 14 36 12 35 12 35 12 36 12 36 43 44 45 43 44 45 43 44 45 20 41 20 41 21 42 21 42 18 41 18 41 19 42 19 42 -0.0041 179.9925 179.9745 -0.0288 179.9772 -0.028 -0.0021 179.9926 100.5729 -78.4314 -136.4199 44.5758 -16.9785 164.0172 -100.5308 78.476 136.4618 -44.5314 17.0217 -163.9715 -61.3372 118.6662 61.3695 -118.627 -179.985 0.0185 -179.2102 0.3495 -0.1883 179.3715 179.2737 -1.251 0.278 179.7533 179.215 -0.3454 0.1905 -179.3699 -179.2795 1.2426 -0.2813 -179.7592 179.9231 -0.1118 -0.0718 179.8933 -179.914 0.1101 0.0807 -179.8952 0.006 179.9343 -179.5577 0.3706 -0.0059 -179.9352 179.5586 -0.3708 -0.186 179.8413 -179.6605 0.3668 0.1882 -179.8374 179.6652 -0.3603 -90.0068 32.1485 147.9582 89.4336 -148.411 -32.6013 179.7343 -0.1572 0.2864 -179.605 -179.7255 0.1693 -0.2779 179.6168 -0.1138 179.7781 179.9206 -0.1875 0.096 -179.7994 -179.928 0.1766 -59.609 -179.8163 59.8748 177.911 57.7037 -62.6052 62.7179 -57.4893 -177.7982 0.087 -179.9625 -179.8412 0.1094 -0.0884 179.9598 179.8408 -0.1109 0.003 -179.9475 179.9756 0.0251 -0.0028 179.949 -179.9772 -0.0254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 88977 LenC2= 14368 LenP2D= 44431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.04D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00101 0.00163 0.00377 0.00388 0.01138 0.01402 0.01454 0.01497 0.01573 0.01720 0.01800 0.01930 0.01956 0.02040 0.02055 0.02062 0.02079 0.02085 0.02090 0.02101 0.02104 0.02109 0.02111 0.02112 0.02115 0.02116 0.02117 0.02119 0.02120 0.02122 0.02147 0.02188 0.02237 0.02588 0.03693 0.04145 0.05390 0.05537 0.05566 0.06115 0.06256 0.06452 0.09319 0.12821 0.15306 0.15390 0.15740 0.15818 0.15981 0.15994 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16003 0.16005 0.16015 0.16020 0.16070 0.16109 0.16708 0.17942 0.21648 0.21961 0.21993 0.22002 0.22003 0.22057 0.22549 0.23061 0.23532 0.23666 0.24186 0.24411 0.24835 0.24912 0.25904 0.27132 0.28060 0.29584 0.31705 0.32178 0.32632 0.32662 0.33162 0.33642 0.34045 0.34181 0.34299 0.34413 0.34728 0.34814 0.34895 0.34903 0.34906 0.34966 0.34993 0.35038 0.35051 0.35093 0.35165 0.35589 0.36126 0.36697 0.40927 0.41292 0.41565 0.41689 0.41918 0.42087 0.43028 0.44096 0.44485 0.44742 0.45219 0.45340 0.45494 0.45599 0.45835 0.45880 0.46229 0.46382 0.46480 0.49435 0.51037 0.77850 RFO step: Lambda=-6.47415423D-09. 1 2 0.00180450 0.00000097 0.00000039 0.00000002 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 R46 R47 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 A74 A75 A76 A77 A78 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 D112 D113 2.39581 2.62964 2.69777 1.93215 2.91344 2.90838 2.92829 2.09383 2.68105 2.67995 2.67788 2.67966 2.68448 2.68259 2.66884 2.07421 2.67156 2.07464 2.67056 2.06867 2.66763 2.06699 2.87589 2.68150 2.67873 2.66060 2.07543 2.66624 2.06165 2.93487 2.09230 2.09147 2.07291 2.07336 2.67190 2.07105 2.66997 2.07097 2.67121 2.07111 2.67385 2.07092 2.07073 2.07085 2.08820 2.08943 2.08871 2.24916 2.02719 2.00681 1.96496 1.95086 1.86332 1.92933 1.85770 1.89261 2.06667 2.14271 2.07339 2.08489 2.12172 2.07656 2.15692 2.13809 1.98817 2.04768 2.15313 2.08235 2.10983 2.08682 2.08647 2.10794 2.08867 2.08656 2.09966 2.08492 2.09847 2.09918 2.08691 2.09696 2.11269 2.11727 2.05272 2.10142 2.09278 2.08898 2.08197 2.08374 2.11745 1.96269 1.91831 1.91598 1.90077 1.90085 1.86240 2.11484 2.08631 2.08203 2.13307 2.07968 2.07043 2.09473 2.09175 2.09670 2.09356 2.09264 2.09699 2.10455 2.08544 2.09320 2.10278 2.08770 2.09271 2.08419 2.09859 2.10041 2.08633 2.09786 2.09899 1.93479 1.93598 1.93604 1.88874 1.87845 1.88784 0.00186 -3.13799 3.13542 -0.00442 3.13610 -0.01213 0.00245 3.13742 1.58569 -1.52459 -2.51358 0.65932 -0.44667 2.72623 -2.06013 1.07621 2.02745 -1.11940 -0.02441 3.11193 -1.17818 1.96168 1.02533 -2.11799 3.05562 -0.08770 -3.10876 0.02118 0.00278 3.13273 3.11063 -0.04876 0.00046 3.12426 3.13307 -0.00594 -0.00340 3.14078 -3.13706 0.02202 -0.00069 -3.12480 3.13625 -0.00042 0.00101 -3.13567 -3.13556 -0.00004 -0.00072 3.13480 -0.00273 3.13981 -3.13268 0.00986 0.00360 -3.13873 -3.14057 0.00028 -0.00378 3.13686 -3.12745 0.01320 0.00461 -3.13792 3.12862 -0.01392 -1.51270 0.60798 2.65135 1.59384 -2.56867 -0.52530 3.10647 -0.04011 -0.00132 3.13528 -3.10608 0.04015 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0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00008 -0.00001 0.00007 -0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00008 0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00003 0.00000 -0.00010 0.00009 0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00007 0.00031 0.00002 -0.00031 0.00005 -0.00001 -0.00009 0.00011 -0.00002 0.00008 -0.00011 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00030 -0.00049 -0.00006 -0.00025 0.00023 0.00018 -0.00001 -0.00006 -0.00099 -0.00097 -0.00121 -0.00119 -0.00103 -0.00101 -0.00064 -0.00040 -0.00076 -0.00052 -0.00062 -0.00038 0.00111 0.00129 0.00101 0.00119 0.00090 0.00108 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00022 0.00004 0.00025 0.00013 0.00020 -0.00010 -0.00004 -0.00016 -0.00030 0.00008 -0.00006 -0.00007 -0.00004 -0.00003 0.00001 0.00009 0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00004 0.00004 -0.00003 -0.00002 -0.00004 0.00000 -0.00025 -0.00021 0.00000 -0.00004 0.00014 0.00010 0.00033 0.00035 0.00031 0.00037 0.00039 0.00035 0.00007 0.00004 0.00003 0.00000 -0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00007 -0.00006 -0.00006 -0.00008 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 0.00000 0.00002 0.00001 0.00003 0.00004 -0.00005 0.00004 -0.00006 0.00002 0.00000 -0.00002 -0.00004 -0.00006 0.00003 -0.00002 0.00008 2.39579 2.62964 2.69780 1.93214 2.91334 2.90847 2.92832 2.09381 2.68107 2.67994 2.67786 2.67965 2.68447 2.68259 2.66882 2.07422 2.67156 2.07464 2.67057 2.06866 2.66762 2.06700 2.87588 2.68150 2.67874 2.66061 2.07543 2.66624 2.06165 2.93485 2.09231 2.09147 2.07291 2.07336 2.67191 2.07105 2.66997 2.07098 2.67121 2.07111 2.67386 2.07092 2.07073 2.07085 2.08821 2.08944 2.08872 2.24917 2.02720 2.00679 1.96489 1.95118 1.86335 1.92902 1.85775 1.89260 2.06657 2.14282 2.07338 2.08497 2.12161 2.07660 2.15693 2.13808 1.98818 2.04767 2.15313 2.08237 2.10985 2.08682 2.08645 2.10792 2.08868 2.08659 2.09966 2.08493 2.09846 2.09917 2.08690 2.09698 2.11268 2.11727 2.05273 2.10141 2.09280 2.08897 2.08196 2.08374 2.11746 1.96275 1.91829 1.91595 1.90077 1.90085 1.86240 2.11484 2.08631 2.08203 2.13306 2.07967 2.07044 2.09473 2.09175 2.09671 2.09356 2.09264 2.09698 2.10456 2.08543 2.09319 2.10277 2.08772 2.09270 2.08418 2.09859 2.10042 2.08634 2.09786 2.09898 1.93480 1.93596 1.93607 1.88873 1.87844 1.88784 0.00155 -3.13848 3.13536 -0.00467 3.13632 -0.01195 0.00244 3.13736 1.58470 -1.52555 -2.51479 0.65813 -0.44770 2.72523 -2.06077 1.07580 2.02669 -1.11992 -0.02503 3.11154 -1.17707 1.96297 1.02634 -2.11680 3.05652 -0.08662 -3.10877 0.02121 0.00276 3.13274 3.11064 -0.04853 0.00050 3.12451 3.13320 -0.00574 -0.00351 3.14074 -3.13721 0.02172 -0.00061 -3.12486 3.13618 -0.00046 0.00098 -3.13566 -3.13547 0.00001 -0.00068 3.13480 -0.00273 3.13980 -3.13271 0.00983 0.00364 -3.13868 -3.14060 0.00026 -0.00382 3.13686 -3.12769 0.01299 0.00461 -3.13797 3.12876 -0.01382 -1.51237 0.60832 2.65166 1.59421 -2.56828 -0.52494 3.10654 -0.04007 -0.00129 3.13528 -3.10614 0.04011 0.00161 -3.13533 0.00003 -3.13655 3.13668 0.00010 -0.00063 3.13633 -3.13599 0.00097 -1.04064 -3.13942 1.04527 3.11190 1.01312 -1.08538 1.08711 -1.01167 -3.11017 -0.00060 -3.13999 3.14005 0.00066 0.00036 3.14137 -3.14049 0.00051 0.00386 -3.13994 -3.13682 0.00257 -0.00448 3.13771 3.13811 -0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.007822 0.001805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.609626e-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 R46 R47 1 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 24 6 6 7 26 4 5 6 25 8 10 9 11 13 14 18 27 19 28 20 29 21 30 15 16 17 16 31 17 32 24 33 34 35 36 22 37 23 38 22 39 23 40 41 42 43 44 45 1.2678 1.3915 1.4276 1.0224 1.5417 1.539 1.5496 1.108 1.4188 1.4182 1.4171 1.418 1.4206 1.4196 1.4123 1.0976 1.4137 1.0978 1.4132 1.0947 1.4116 1.0938 1.5219 1.419 1.4175 1.4079 1.0983 1.4109 1.091 1.5531 1.1072 1.1068 1.0969 1.0972 1.4139 1.096 1.4129 1.0959 1.4135 1.096 1.4149 1.0959 1.0958 1.0958 1.105 1.1057 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 6 6 7 4 4 4 5 5 6 3 3 8 3 3 9 1 1 2 2 2 13 4 4 18 5 5 19 4 4 20 5 5 21 15 15 16 7 7 16 7 7 17 12 12 12 24 24 33 12 12 13 12 12 14 8 8 22 9 9 23 10 10 22 11 11 23 18 18 20 19 19 21 15 15 15 43 43 44 2 2 2 3 3 3 3 3 3 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 15 15 15 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 7 26 26 5 6 25 6 25 25 8 10 10 9 11 11 2 3 3 13 14 14 18 27 27 19 28 28 20 29 29 21 30 30 16 17 17 16 31 31 17 32 32 24 33 34 33 34 34 13 35 35 14 36 36 22 37 37 23 38 38 22 39 39 23 40 40 20 41 41 21 42 42 43 44 45 44 45 45 128.8674 116.1492 114.982 112.5842 111.7762 106.7606 110.5427 106.4385 108.4384 118.4112 122.7685 118.7966 119.4554 121.5657 118.9782 123.5823 122.5038 113.9138 117.3237 123.3653 119.3099 120.8846 119.5661 119.5459 120.7763 119.6722 119.5513 120.3018 119.457 120.2333 120.2744 119.5713 120.1467 121.0482 121.3105 117.6123 120.4023 119.9075 119.6896 119.2882 119.3898 121.3211 112.4541 109.9112 109.7775 108.9061 108.9109 106.7079 121.1715 119.5365 119.2914 122.2158 119.1568 118.6269 120.0195 119.8485 120.132 119.9519 119.8996 120.1484 120.582 119.4868 119.9312 120.4804 119.6163 119.9033 119.415 120.2403 120.3446 119.538 120.1986 120.2634 110.8552 110.9237 110.927 108.2166 107.6271 108.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 7 7 26 26 6 6 26 26 5 5 6 6 25 25 4 4 6 6 25 25 4 4 5 5 25 25 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 2 2 14 14 2 2 13 13 4 4 27 27 5 5 28 28 4 4 29 29 5 5 30 30 16 16 16 17 17 17 15 15 17 17 15 15 16 16 7 7 31 31 7 7 32 32 12 12 12 33 33 33 34 34 34 8 8 37 37 9 9 38 38 10 10 39 39 11 11 40 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 24 24 24 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 1 3 1 3 13 14 13 14 8 10 8 10 8 10 9 11 9 11 9 11 1 2 1 2 1 2 18 27 18 27 20 29 20 29 19 28 19 28 21 30 21 30 16 31 16 31 17 32 17 32 22 37 22 37 23 38 23 38 22 39 22 39 23 40 23 40 24 33 34 24 33 34 13 35 13 35 14 36 14 36 12 35 12 35 12 36 12 36 43 44 45 43 44 45 43 44 45 20 41 20 41 21 42 21 42 18 41 18 41 19 42 19 0.1063 -179.7935 179.6463 -0.2535 179.685 -0.6948 0.1405 179.7607 90.8536 -87.3524 -144.0178 37.7763 -25.5923 156.2017 -118.0368 61.6621 116.1642 -64.1369 -1.3987 178.3002 -67.5049 112.3962 58.7471 -121.3519 175.074 -5.025 -178.1191 1.2138 0.1595 179.4923 178.2257 -2.7937 0.0264 179.007 179.5117 -0.3401 -0.195 179.9532 -179.7401 1.2617 -0.0398 -179.038 179.6938 -0.0243 0.0576 -179.6605 -179.6542 -0.002 -0.0412 179.611 -0.1562 179.8981 -179.4892 0.5652 0.2065 -179.8358 -179.9415 0.0162 -0.2168 179.7288 -179.1895 0.7561 0.2642 -179.7898 179.2566 -0.7974 -86.6712 34.8346 151.9113 91.3203 -147.174 -30.0973 177.9878 -2.2982 -0.0757 179.6384 -177.9651 2.3006 0.093 -179.6413 0.0021 -179.7127 179.7208 0.006 -0.0354 179.7003 -179.6806 0.0551 -59.62 -179.8719 59.8928 178.3029 58.051 -62.1842 62.2908 -57.9611 -178.1963 -0.0344 -179.9092 179.9111 0.0363 0.0184 179.9901 -179.9393 0.0325 0.2201 -179.9053 -179.7253 0.1493 -0.2527 179.7756 179.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 294.2414999999998 AuxInfo=1/0/N:24,15,22,23,18,20,19,21,8,10,9,11,16,17,13,14,12,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s4;s5;s4;s5;;s7;s7;s12;s12s13;s12s14;s8;s9;s10;s11;s18s20;s19s21;s15;s3;s2;s8;s9;s10;s11;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301133 0.000000 2.438309 2.463979 0.000000 3.044159 3.519608 1.516817 0.000000 3.044389 3.519298 1.516824 2.489046 0.000000 1.215930 1.407086 1.539047 2.515192 2.515193 0.000000 2.909210 1.435521 3.850247 4.803945 4.803581 2.534241 0.000000 4.387248 4.403080 2.514850 1.403617 3.401833 3.694949 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6.649436 3.411348 1.086758 3.429272 4.672473 2.149057 3.885611 7.516845 7.518359 7.757494 7.758051 8.147085 8.148224 5.359260 4.377543 2.308921 6.102075 6.103748 6.605168 6.604904 0.000000 2.087310 2.747735 4.253458 4.933877 4.934158 2.727483 2.175713 6.161860 6.162585 4.786753 4.786744 3.424839 3.435545 1.095352 4.686015 3.899122 2.162200 7.072767 7.073577 5.915561 5.915795 6.969781 6.970378 5.366389 4.839729 3.750320 6.595480 6.596308 4.066848 4.066379 4.340987 0.000000 7.323034 6.213338 8.650647 9.588552 9.444578 7.294322 4.815016 10.442896 10.238142 9.860810 9.667647 2.158560 4.048931 4.552171 1.109274 2.680535 3.385331 11.454932 11.156608 10.926759 10.635250 11.680625 11.342815 2.172304 8.601057 6.549080 10.465779 10.299892 9.387982 9.247653 4.738647 5.500575 0.000000 6.775479 6.229798 8.520969 9.376798 9.227373 7.038855 4.812008 10.395270 10.186508 9.413593 9.208167 2.157566 4.547205 4.050449 1.109609 3.383045 2.681725 11.342112 11.036297 10.450749 10.141176 11.369958 11.017561 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7.679429 7.626022 10.999614 8.970113 8.923757 0.000000 5.256017 5.519698 3.862751 4.825752 2.461079 4.789394 6.694748 5.226858 1.413728 5.742528 2.827576 9.274502 7.524733 7.320389 10.718632 8.767214 8.592670 6.388826 0.000000 4.390119 5.384224 3.889273 2.455758 4.651618 4.392842 6.395166 2.814716 5.843838 1.413200 4.642176 8.827264 7.466933 6.671909 10.196223 8.597992 7.922817 2.441395 6.817076 0.000000 4.338625 5.629347 3.875490 4.490591 2.453941 4.467839 6.696178 5.308882 2.816297 4.802293 1.411648 9.186819 7.863147 6.897208 10.597765 9.013355 8.191340 6.242099 2.443250 5.817524 0.000000 5.471741 6.054333 4.388445 2.847926 5.157351 5.206241 7.169530 2.447796 6.121795 2.455178 5.372528 9.686672 8.084533 7.657796 11.077400 9.284435 8.917919 1.413907 7.105145 1.413543 6.469455 0.000000 5.282915 6.105244 4.383074 5.178377 2.844255 5.147521 7.210717 5.761929 2.447328 5.787328 2.453800 9.715079 8.215140 7.592814 11.130866 9.396921 8.862120 6.786811 1.412888 6.808837 1.414939 7.260799 0.000000 7.477658 6.533122 8.906621 9.519121 9.951606 7.511547 5.154874 10.431848 10.669741 9.498435 10.441811 2.556076 4.617555 4.659064 1.553064 3.382340 3.426237 11.245499 11.763459 10.381739 11.551209 11.225968 12.176573 0.000000 3.339254 2.476077 1.108005 2.142387 2.135764 2.171401 3.890083 2.593733 2.555333 3.431251 3.448104 6.728295 4.597578 4.916865 8.244631 5.995987 6.238894 3.993552 3.968037 4.578409 4.589296 4.809999 4.802221 8.932645 0.000000 3.219567 1.022448 2.520147 3.553516 3.658865 2.058123 2.077584 4.217629 4.104195 4.440774 4.765066 4.777152 2.533759 3.381193 6.271727 3.938861 4.519998 5.467806 5.430454 5.637855 5.940226 6.080855 6.226893 6.970734 2.072503 0.000000 5.034816 4.553552 2.723735 2.180463 3.445254 4.091294 5.920247 1.097625 3.734900 3.437569 4.482563 8.703398 6.533126 6.911597 10.195317 7.918203 8.228666 2.174436 4.912508 3.912307 5.500462 3.439331 5.686736 10.664331 2.346041 4.086440 0.000000 4.740139 4.154431 2.744689 3.849319 2.180289 3.810974 5.422888 4.039324 1.097850 5.107004 3.438716 8.105610 6.014374 6.385646 9.584406 7.349787 7.651541 5.373921 2.175974 6.215008 3.914137 6.334563 3.439164 10.515443 2.277321 3.739453 3.452827 0.000000 2.319406 3.908358 2.812504 2.176340 3.500726 2.717459 4.794715 3.434141 4.894913 1.094691 3.313509 7.190067 6.069721 4.840588 8.570843 7.135521 6.132250 3.921611 5.860060 2.180229 4.616639 3.446544 5.749046 8.959031 3.800372 4.473878 4.342558 5.416428 0.000000 2.619649 4.413071 2.786927 3.057081 2.176706 3.046046 5.429005 4.236444 3.434048 2.922263 1.093803 7.926859 6.742446 5.486759 9.342492 7.862568 6.825347 5.069401 3.921310 4.034672 2.177169 4.990470 3.444347 10.089277 3.833703 4.933141 4.785169 4.343037 2.500210 0.000000 4.894474 2.642455 4.805964 5.741699 5.862374 4.030967 2.186321 6.305473 6.142326 6.476239 6.907995 3.452205 1.098269 3.447818 4.732296 2.172606 3.903450 7.437395 7.364950 7.578973 8.009307 8.015981 8.217974 5.415307 4.304712 2.293372 6.105448 5.635721 6.398561 7.029166 0.000000 2.204196 2.750746 4.336703 5.076156 5.024760 2.795882 2.173810 6.369935 6.033779 4.926185 5.147769 3.466357 3.437642 1.090978 4.748409 3.919044 2.186605 7.332419 6.982520 6.116858 6.225789 7.228033 7.069583 5.477770 4.881972 3.752766 6.797191 6.310994 4.132771 4.699509 4.346832 0.000000 7.490617 6.273643 8.726051 9.648447 9.568094 7.382240 4.883473 10.561904 10.040296 9.878739 10.149269 2.165553 4.104227 4.602340 1.107197 2.721230 3.408161 11.584556 11.014274 10.962162 11.107545 11.773826 11.519074 2.179960 8.627040 6.603652 10.615591 9.815980 9.355097 10.000767 4.808133 5.549979 0.000000 6.948883 6.290578 8.624323 9.484147 9.380601 7.143745 4.877704 10.564775 10.029177 9.490183 9.723210 2.163517 4.597788 4.095868 1.106759 3.421117 2.702141 11.537999 10.934361 10.559945 10.647955 11.539958 11.226452 2.179698 8.751711 6.869327 10.776968 9.997234 8.804326 9.431123 5.549685 4.801394 1.776341 0.000000 6.417958 4.599156 7.016632 7.916002 8.012934 5.920588 3.443109 8.612850 8.368774 8.397581 8.865597 2.179789 2.167197 3.924973 2.767183 1.096934 3.425417 9.658821 9.487753 9.463801 9.923069 10.054577 10.214048 3.442745 6.686186 4.617648 8.523149 7.955748 8.113320 8.850669 2.488583 5.015888 2.534109 3.757500 0.000000 4.708056 4.663176 6.710913 7.455519 7.430734 5.165242 3.430358 8.667755 8.297003 7.278966 7.585522 2.174542 3.902348 2.162820 2.764551 3.423349 1.097175 9.586489 9.202581 8.348868 8.559916 9.447657 9.325326 3.513820 7.076717 5.490716 9.038169 8.453424 6.488011 7.153635 5.000590 2.503894 3.729535 2.492461 4.336807 0.000000 6.557367 6.492659 4.719799 3.451884 5.432235 5.900150 7.742371 2.176321 5.943041 3.922929 6.052087 10.384367 8.399826 8.560974 11.817681 9.700850 9.838507 1.095952 6.933912 3.437351 7.027189 2.180825 7.427425 12.031620 4.670518 6.170979 2.499036 5.846820 5.017537 6.051996 8.045025 8.334437 12.353630 12.411817 10.312036 10.547254 0.000000 6.236384 6.243071 4.731355 5.714449 3.450819 5.675521 7.384582 5.950521 2.178134 6.729270 3.923473 9.893972 8.071312 8.098109 11.313054 9.298387 9.320058 7.107495 1.095912 7.771280 3.439034 7.944313 2.180050 12.408582 4.636152 6.030092 5.471959 2.501489 6.904224 5.017205 7.809925 7.851854 11.516843 11.554367 9.932772 9.973535 7.533456 0.000000 4.797533 6.061664 4.769642 3.444549 5.462463 5.046101 6.925629 3.910678 6.728670 2.173261 5.236639 9.161296 8.052287 7.001582 10.457260 9.081805 8.172735 3.436083 7.628704 1.095983 6.349352 2.178367 7.466893 10.559461 5.545858 6.438747 5.008280 7.181417 2.503915 4.459598 8.277529 6.354446 11.297981 10.751490 9.985361 8.470335 4.345829 8.624975 0.000000 4.822741 6.417432 4.752880 5.209675 3.443770 5.190821 7.389177 6.082268 3.912171 5.262067 2.173186 9.749223 8.628353 7.409884 11.110352 9.710068 8.655184 6.875903 3.437026 6.162873 1.095884 6.915411 2.179240 12.050861 5.566226 6.834414 6.393674 5.010014 4.953015 2.502593 8.869012 6.625508 11.676637 11.069666 10.664671 8.899039 7.689842 4.346289 6.529508 0.000000 6.478654 7.096236 5.484115 3.943706 6.215095 6.271444 8.162675 3.442107 7.151513 3.448299 6.356017 10.593216 9.050007 8.610240 11.945137 10.212495 9.827982 2.181843 8.079209 2.182632 7.383659 1.095781 8.185934 11.997996 5.881898 7.118102 4.345076 7.361625 4.352122 5.933575 8.978636 8.169539 12.666908 12.413906 10.963482 10.320817 2.515933 8.897233 2.513988 7.752275 0.000000 6.276491 7.147595 5.478901 6.239212 3.940097 6.208244 8.203623 6.772482 3.441846 6.796753 3.446555 10.619788 9.191560 8.532781 12.000635 10.335171 9.758735 7.735646 2.180531 7.757863 2.183073 8.190370 1.095844 13.098560 5.874632 7.272084 6.673931 4.345165 6.735647 4.349405 9.200571 7.989193 12.364572 12.042600 11.141183 10.174383 8.328104 2.514509 8.368611 2.513561 9.068571 0.000000 7.078619 6.422314 8.674855 9.159858 9.742996 7.248224 5.098032 10.122246 10.587599 8.985357 10.127769 2.822210 4.834033 4.415436 2.203415 3.803668 3.248841 10.850415 11.689890 9.794502 11.269222 10.702048 12.008077 1.105028 8.817217 6.967021 10.463892 10.519630 8.396253 9.670407 5.714423 5.077741 3.104812 2.543790 4.113545 3.145132 11.676416 12.413206 9.875555 11.703100 11.429045 12.942348 0.000000 8.518120 7.614116 9.996734 10.620272 11.013338 8.588970 6.221994 11.536924 11.713732 10.577722 11.478081 3.513789 5.645885 5.679851 2.204776 4.345228 4.378752 12.341296 12.778646 11.446083 12.557074 12.302471 13.176863 1.105680 10.021105 8.045517 11.765805 11.558660 10.014514 11.118959 6.409788 6.463372 2.517872 2.517162 4.255494 4.310368 13.123384 13.406600 11.589266 13.030924 13.057219 14.075879 1.790954 0.000000 7.615248 6.407744 8.778489 9.332569 9.926482 7.486416 5.105649 10.121200 10.600281 9.398389 10.541212 2.825542 4.367239 4.892729 2.204530 3.187992 3.860100 10.901984 11.767081 10.230432 11.708274 10.956651 12.285300 1.105297 8.695041 6.706177 10.298897 10.348899 8.976317 10.230985 4.996120 5.795360 2.544448 3.105324 3.033445 4.199139 11.616124 12.380228 10.471978 12.283149 11.706200 13.245766 1.783953 1.790593 0.000000 0.3558845 0.1131689 0.0962939 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= 268 270 271 271 271 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 88977 LenC2= 14254 LenP2D= 44011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.55D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -979.164876325599 -979.189288912106 -0.024412586507 -979.456148924762 -0.266860012656 -979.418248574549 0.037900350213 -979.591662862658 -0.173414288109 -979.606983468794 -0.015320606136 -979.608194305815 -0.001210837021 -979.608449383035 -0.000255077220 -979.608460767152 -0.000011384117 -979.608489900400 -0.000029133248 -979.608495643258 -0.000005742858 -979.608491763825 0.000003879433 -979.608498299807 -0.000006535982 -979.608498400958 -0.000000101150 -979.608498404277 -0.000000003320 -979.608498404562 -0.000000000284 -979.608498404600 -0.000000000039 -979.608498404609 -0.000000000009 -979.608498405 18 9.755104307707e+02 -5.968765285045e+03 2.168115394632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53720324e-01 2.11088260e-03 1.04961825e+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 40 41 42 43 44 45 8 7 6 6 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 1 1 1 -0.004622951 -0.003172237 -0.070651528 -0.002576764 -0.000181316 -0.006317391 -0.007040958 0.000317322 0.011400399 -0.004768949 0.001529534 0.005083767 -0.004718498 -0.001290989 0.005168854 -0.004073372 0.003148999 0.076796540 0.017578554 0.000768515 0.009040796 0.000018198 0.000240339 0.002684890 0.000022859 -0.000050299 0.002663444 -0.003273389 0.003801816 -0.011204740 -0.003113753 -0.004855748 -0.010883349 -0.010536817 0.004859063 -0.003417795 0.002569516 -0.000709398 0.000423314 0.008930392 -0.001212771 -0.015214067 -0.006509057 0.009669423 -0.001600512 -0.002551174 -0.000370451 0.004641562 -0.002197526 -0.000599563 -0.001073645 0.005860428 -0.004515779 0.007786565 0.005657446 0.005480208 0.007370866 0.000468272 -0.003150705 -0.008369721 0.000311437 0.002444600 -0.008590209 0.005875206 -0.008732943 -0.001846152 0.005447611 0.008805007 -0.002547763 -0.004785458 -0.005756420 -0.001169361 0.001357429 -0.000436142 -0.010617995 0.002447355 0.000004280 -0.001085966 -0.001276431 0.002848289 0.005674611 -0.001163176 -0.002428663 0.005912385 0.000110470 -0.000917223 0.001150808 0.000038640 0.001046352 0.000924765 0.003763510 0.000484960 0.006507406 -0.001868237 0.000319405 0.004576464 0.000743146 -0.001801874 0.000549204 0.001007906 -0.001980298 0.000216656 -0.003759601 0.000699822 0.003224096 -0.001849856 0.000457875 -0.003942114 0.002581712 -0.002403430 0.003705890 0.002439682 0.002826354 0.003477259 0.000311780 -0.001708203 -0.004154770 0.000234714 0.001371886 -0.004286480 0.003033123 -0.004401716 -0.000759139 0.002805135 0.004472371 -0.001149312 0.003063258 -0.002246619 -0.004061390 -0.007100107 -0.000536057 -0.001422236 0.001108294 -0.002137573 0.005385097 0.076796540 0.010152150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.620404847329 -979.620488519765 -0.000083672435 -979.620472808311 0.000015711454 -979.620475480791 -0.000002672481 -979.620474578229 0.000000902562 -979.620479128059 -0.000004549830 -979.620479588841 -0.000000460782 -979.620479601959 -0.000000013119 -979.620479602245 -0.000000000286 -979.620479602363 -0.000000000118 -979.620479602385 -0.000000000022 -979.620479602 11 9.744448385407e+02 -5.919775540127e+03 2.144226000336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742610 -14.049299 -10.011211 -9.954538 -9.932387 -9.920147 -9.917810 -9.911928 -9.910380 -9.906801 -9.906116 -9.905750 -9.905512 -9.904415 -9.904312 -9.903611 -9.902895 -9.902417 -9.901747 -9.899202 -9.899178 -9.898430 -9.897689 -9.885151 -0.956849 -0.868033 -0.786585 -0.775630 -0.770696 -0.727814 -0.708830 -0.677223 -0.672911 -0.672170 -0.669229 -0.661263 -0.627022 -0.584422 -0.565996 -0.551055 -0.542480 -0.538923 -0.537306 -0.517795 -0.514566 -0.488198 -0.464937 -0.455391 -0.442252 -0.424904 -0.414759 -0.412096 -0.409361 -0.394509 -0.391293 -0.389235 -0.384238 -0.375991 -0.373397 -0.372048 -0.368758 -0.366450 -0.360102 -0.356976 -0.342841 -0.333695 -0.323481 -0.318777 -0.312719 -0.309721 -0.307730 -0.298893 -0.297146 -0.295768 -0.291687 -0.290516 -0.264053 -0.230967 -0.226705 -0.225103 -0.222312 -0.212070 -0.204707 -0.194057 -0.056917 -0.043185 -0.039103 -0.038328 -0.030748 -0.025455 0.000121 0.037590 0.084408 0.087945 0.094489 0.096050 0.099764 0.102348 0.105221 0.109525 0.116780 0.123998 0.133004 0.135737 0.138983 0.139610 0.144970 0.145601 0.148678 0.152288 0.156370 0.163025 0.169310 0.176959 0.178494 0.184372 0.189188 0.193357 0.197046 0.202738 0.207508 0.215913 0.221200 0.222318 0.227349 0.229177 0.239816 0.250697 0.255049 0.267507 0.269221 0.272868 0.276802 0.279411 0.281221 0.281958 0.289736 0.293455 0.299648 0.312334 0.314786 0.316392 0.318634 0.325123 0.330936 0.338624 0.340504 0.347212 0.351789 0.356590 0.359576 0.366212 0.368136 0.369082 0.371929 0.376043 0.378646 0.383262 0.388750 0.391026 0.394873 0.401104 0.402481 0.408966 0.412409 0.414023 0.416359 0.421263 0.425725 0.431968 0.434781 0.447557 0.449502 0.453126 0.458445 0.465675 0.473603 0.475095 0.485169 0.493938 0.498143 0.504378 0.509345 0.523740 0.537270 0.549715 0.553827 0.568171 0.578160 0.593255 0.602246 0.618457 0.622265 0.627124 0.630601 0.633421 0.638873 0.642851 0.648932 0.672026 0.677354 0.686675 0.696603 0.706882 0.726930 0.737541 0.746768 0.754466 0.766262 0.817227 0.823911 0.842437 0.860979 0.878159 0.880950 0.896499 0.916744 0.918230 0.927046 0.931173 0.935683 0.940798 0.946607 0.963267 0.976745 0.997350 0.998228 1.017583 1.039202 1.046766 1.053987 1.069082 1.080649 1.087448 1.091570 1.094573 1.102282 1.117466 1.120008 1.141130 1.145191 1.155118 1.188388 1.203134 1.214996 1.248657 1.295224 1.297400 1.331370 1.339072 1.370885 1.383700 1.412299 1.466968 1.506046 1.518304 1.544363 1.764785 22.272355 22.319895 22.377310 22.496535 22.535575 22.553991 22.561827 22.563028 22.572068 22.578370 22.587831 22.640694 22.645231 22.662862 22.666039 22.689558 22.693780 22.712340 22.718494 22.774818 22.786024 22.795632 31.501659 41.576744 29.116854 22.044421 15.956920 15.956862 15.954949 15.955470 15.955299 15.954552 15.955804 15.954964 15.955450 15.955207 15.954938 15.955940 15.956050 15.955783 15.956184 15.954655 15.955753 15.954190 15.957682 15.954277 15.954324 15.957838 2.445504 2.114264 1.478312 1.523232 1.493599 1.513917 1.505758 1.597401 1.597559 1.621119 1.630952 1.574196 1.642614 1.571893 1.424466 1.397340 1.513037 1.510576 1.497254 1.437453 1.518440 1.285332 0.980563 1.204831 1.310755 1.256309 1.259900 1.327626 1.342390 1.387218 1.313506 1.262947 1.482331 1.197191 1.305276 1.272106 1.201609 1.217426 1.344682 1.285422 1.775903 1.219509 1.125114 1.123338 1.214644 1.257302 1.301235 1.356691 1.376169 1.374202 1.452025 1.228649 1.627795 1.370370 1.137324 1.125855 1.160474 1.242390 2.169288 1.553470 1.793838 1.439499 1.364601 1.376597 1.416644 1.495539 1.934924 1.263145 1.383002 1.452089 1.373978 1.389962 1.309121 1.353226 1.387930 1.000407 1.370143 1.552661 1.199216 1.213595 1.171509 1.191399 1.316810 1.265467 1.422065 1.292162 1.261721 1.170902 1.233471 1.194947 1.165959 1.209838 1.497921 1.452244 1.417686 1.442505 1.325250 1.361736 1.068435 1.170662 1.095611 1.052815 1.128118 1.286433 1.214264 1.265161 1.306134 1.374509 1.367506 1.451131 1.308731 1.423733 1.570689 1.297926 1.605417 1.360445 1.571620 1.445441 1.566870 1.686758 1.446050 1.599156 1.547504 1.640977 1.772769 2.096322 1.755055 1.929932 1.540299 1.781054 1.784130 1.756798 1.774398 1.733305 1.952435 2.088243 1.626430 1.919608 1.807515 1.888183 1.974127 1.767865 1.975402 1.693231 1.959700 1.909852 1.958829 2.113734 2.309796 1.981074 2.116771 2.063317 1.751414 1.763334 1.836424 2.496787 2.220348 1.757820 2.217568 1.960618 1.830614 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0.25589 0.51600 0.25653 0.51051 0.26548 0.51130 0.27251 0.51085 0.26893 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 44 45 O N C C 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 H H H -0.266751 -0.447525 -0.572938 0.496925 0.514715 0.209934 0.475740 -0.425050 -0.442645 -0.377922 -0.332977 0.507350 -0.460776 -0.345648 -0.536198 -0.385318 -0.409457 -0.227009 -0.225530 -0.238460 -0.235208 -0.243660 -0.244237 -0.670639 0.187691 0.302808 0.221845 0.217998 0.282119 0.252503 0.216585 0.305215 0.207337 0.210720 0.232422 0.231988 0.224003 0.223875 0.225425 0.224713 0.228143 0.227466 0.224010 0.216189 0.220228 0.00000 -3.25109422e-01 -1.38907175e-01 1.16783290e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8263 -0.3531 2.9683 3.1014 -128.4297 -139.2948 -127.1331 0.6407 -0.2382 2.1858 3.1895 -7.6756 4.4861 0.6407 -0.2382 2.1858 -76.7345 -11.5899 7.5880 79.8311 -16.4772 -3.1495 17.0454 -4.7174 -9.0144 -0.7706 -10979.0039 -3072.8916 -945.0502 -375.6093 13.2727 -302.9485 45.0482 -29.5164 4.9786 -2260.4481 -1926.4840 -656.6948 -51.4402 -18.0036 -104.4687 0 -979.6204796 4.063E-9 7.033E-6 2.3712999,-5.7066119,3.335312,0.4763756,-0.1770705,1.6250614 C01 [X(C22H21N1O1)] -0.3251094 -0.1389072 1.1678329 @ 0.000008597 -0.000003548 0.000007939 0.000019922 -0.000005393 0.000000965 0.000014090 -0.000045336 0.000017106 -0.000004967 0.000022624 -0.000003053 0.000012405 0.000011451 -0.000002192 -0.000020292 0.000022834 -0.000014538 -0.000020785 0.000004721 0.000002038 0.000005147 -0.000002991 -0.000004361 -0.000003141 0.000002711 -0.000002157 -0.000007213 -0.000003761 0.000008191 -0.000006769 0.000003037 -0.000000874 -0.000001643 0.000004916 0.000006715 0.000011097 0.000002486 -0.000001317 -0.000000284 -0.000004144 -0.000005193 -0.000000556 -0.000005887 -0.000001661 -0.000004385 -0.000000345 -0.000003372 0.000004939 0.000001831 -0.000002561 -0.000003159 -0.000000794 0.000002586 -0.000000949 -0.000003626 0.000000815 -0.000004718 0.000001383 -0.000003578 -0.000003320 -0.000001357 -0.000001128 0.000002372 -0.000000261 -0.000001303 0.000006891 -0.000003775 0.000002754 -0.000000249 0.000008348 0.000001205 -0.000002532 -0.000004407 -0.000006491 -0.000002697 -0.000003414 -0.000001339 -0.000000240 -0.000001151 0.000003379 0.000000148 -0.000002978 0.000002039 0.000003590 0.000000388 -0.000004230 0.000000142 -0.000004722 -0.000000553 -0.000001021 0.000001120 0.000002113 0.000000284 0.000002500 0.000001690 0.000000961 0.000003243 0.000001870 0.000001468 0.000002419 -0.000000874 -0.000000656 0.000001251 0.000001427 -0.000001639 0.000002292 -0.000000394 0.000000068 -0.000000688 0.000000239 0.000001526 -0.000000947 0.000001348 -0.000001764 -0.000000867 -0.000001059 0.000001925 -0.000000253 -0.000000255 -0.000001397 -0.000002605 -0.000000894 0.000000129 0.000000582 -0.000000030 0.000000606 0.000000483 -0.000002554 -0.000001818 0.000003336 -0.000000042 -0.000000114 -0.000000710 0.000001583 294.2414999999998 AuxInfo=1/0/N:24,15,22,23,18,20,19,21,8,10,9,11,16,17,13,14,12,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s4;s5;s4;s5;;s7;s7;s12;s12s13;s12s14;s8;s9;s10;s11;s18s20;s19s21;s15;s3;s2;s8;s9;s10;s11;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000295202 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:24,15,22,23,18,20,19,21,8,10,9,11,16,17,13,14,12,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s4;s5;s4;s5;;s7;s7;s12;s12s13;s12s14;s8;s9;s10;s11;s18s20;s19s21;s15;s3;s2;s8;s9;s10;s11;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-416.inp" -scrdir="/scratch/" chk=000295202-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 000295202 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 16 14 12 12 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 0 0 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 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 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| 0.000151 0.000030 0.108242 0.025843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.330381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1821.4842321994 282 660 282 84 84 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 45 45 45 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 0 0 294.2414999999998 AuxInfo=1/0/N:24,15,22,23,18,20,19,21,8,10,9,11,16,17,13,14,12,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s4;s5;s4;s5;;s7;s7;s12;s12s13;s12s14;s8;s9;s10;s11;s18s20;s19s21;s15;s3;s2;s8;s9;s10;s11;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344233 0.000000 2.473845 2.466941 0.000000 3.142822 3.502627 1.541727 0.000000 3.049466 3.556011 1.539051 2.562830 0.000000 1.267808 1.391546 1.549586 2.559438 2.538430 0.000000 2.989175 1.427600 3.858963 4.800335 4.847996 2.543162 0.000000 4.529339 4.461535 2.543859 1.418751 3.393110 3.785140 5.790069 0.000000 4.281224 4.265037 2.553766 3.632839 1.417073 3.596314 5.533196 4.065062 0.000000 3.050901 4.110747 2.599021 1.418168 3.420072 3.016380 5.180182 2.441813 4.701870 0.000000 3.096961 4.413918 2.581530 3.179617 1.418012 3.164959 5.542608 4.172819 2.442519 3.497171 0.000000 5.370175 4.287336 6.708369 7.566516 7.608001 5.306308 2.861327 8.552936 8.235220 7.731547 8.143470 0.000000 4.386465 2.432657 4.856750 5.795336 5.884186 3.771075 1.420565 6.570403 6.344217 6.325107 6.748978 2.462514 0.000000 2.917362 2.506458 4.606118 5.438392 5.434519 3.083272 1.419564 6.609478 6.289645 5.485353 5.799703 2.476388 2.451028 0.000000 6.787840 5.808568 8.226561 9.054382 9.106804 6.808122 4.382729 10.036064 9.719423 9.152091 9.592868 1.521854 3.858880 3.870737 0.000000 5.384139 3.733430 6.194917 7.098445 7.176813 4.986073 2.454507 7.915095 7.650583 7.494844 7.938218 1.418991 1.407930 2.828097 2.560690 0.000000 4.280360 3.775027 5.999480 6.810862 6.814395 4.488920 2.442430 7.945663 7.603869 6.806108 7.154836 1.417525 2.805212 1.410913 2.562728 2.426412 0.000000 5.523601 5.660251 3.856383 2.462607 4.633623 4.955732 6.901898 1.412288 5.346029 2.826997 5.171198 9.558053 7.679429 7.626022 10.999614 8.970113 8.923757 0.000000 5.256018 5.519699 3.862752 4.825753 2.461079 4.789394 6.694748 5.226858 1.413728 5.742528 2.827576 9.274503 7.524733 7.320390 10.718632 8.767214 8.592671 6.388827 0.000000 4.390119 5.384224 3.889273 2.455758 4.651619 4.392843 6.395166 2.814716 5.843838 1.413201 4.642176 8.827265 7.466933 6.671909 10.196223 8.597991 7.922817 2.441394 6.817077 0.000000 4.338624 5.629347 3.875490 4.490590 2.453940 4.467838 6.696178 5.308881 2.816297 4.802292 1.411648 9.186819 7.863147 6.897208 10.597764 9.013355 8.191340 6.242099 2.443250 5.817524 0.000000 5.471741 6.054332 4.388445 2.847926 5.157351 5.206241 7.169530 2.447795 6.121795 2.455179 5.372528 9.686672 8.084534 7.657796 11.077400 9.284435 8.917920 1.413906 7.105145 1.413544 6.469455 0.000000 5.282915 6.105244 4.383075 5.178377 2.844255 5.147521 7.210717 5.761929 2.447328 5.787328 2.453800 9.715079 8.215140 7.592814 11.130866 9.396921 8.862120 6.786812 1.412887 6.808837 1.414939 7.260799 0.000000 7.477657 6.533123 8.906621 9.519121 9.951606 7.511547 5.154874 10.431848 10.669741 9.498434 10.441811 2.556076 4.617555 4.659063 1.553064 3.382340 3.426236 11.245499 11.763460 10.381738 11.551209 11.225968 12.176573 0.000000 3.339254 2.476076 1.108004 2.142387 2.135764 2.171401 3.890084 2.593733 2.555333 3.431250 3.448103 6.728296 4.597579 4.916865 8.244630 5.995987 6.238895 3.993552 3.968038 4.578409 4.589295 4.809998 4.802220 8.932645 0.000000 3.219567 1.022448 2.520147 3.553517 3.658866 2.058124 2.077584 4.217630 4.104196 4.440774 4.765066 4.777152 2.533759 3.381193 6.271726 3.938861 4.519998 5.467806 5.430455 5.637855 5.940227 6.080855 6.226894 6.970733 2.072504 0.000000 5.034817 4.553552 2.723734 2.180463 3.445254 4.091294 5.920247 1.097624 3.734900 3.437568 4.482562 8.703399 6.533126 6.911597 10.195316 7.918203 8.228667 2.174436 4.912509 3.912307 5.500462 3.439330 5.686736 10.664331 2.346042 4.086441 0.000000 4.740138 4.154430 2.744688 3.849318 2.180289 3.810973 5.422887 4.039324 1.097850 5.107003 3.438715 8.105609 6.014374 6.385645 9.584405 7.349787 7.651541 5.373921 2.175975 6.215008 3.914137 6.334562 3.439164 10.515443 2.277320 3.739453 3.452827 0.000000 2.319406 3.908358 2.812503 2.176339 3.500726 2.717459 4.794715 3.434141 4.894913 1.094691 3.313509 7.190067 6.069721 4.840588 8.570842 7.135520 6.132250 3.921611 5.860060 2.180230 4.616638 3.446544 5.749046 8.959031 3.800372 4.473878 4.342557 5.416428 0.000000 2.619649 4.413071 2.786927 3.057080 2.176706 3.046046 5.429006 4.236444 3.434048 2.922262 1.093803 7.926859 6.742447 5.486760 9.342492 7.862568 6.825348 5.069401 3.921310 4.034671 2.177169 4.990470 3.444347 10.089277 3.833702 4.933142 4.785169 4.343037 2.500210 0.000000 4.894474 2.642456 4.805963 5.741699 5.862374 4.030967 2.186321 6.305474 6.142326 6.476238 6.907995 3.452206 1.098269 3.447818 4.732295 2.172606 3.903450 7.437395 7.364950 7.578972 8.009307 8.015980 8.217973 5.415306 4.304712 2.293371 6.105449 5.635720 6.398560 7.029166 0.000000 2.204195 2.750746 4.336703 5.076156 5.024759 2.795882 2.173810 6.369935 6.033779 4.926185 5.147768 3.466357 3.437641 1.090977 4.748409 3.919043 2.186606 7.332419 6.982520 6.116858 6.225789 7.228033 7.069583 5.477770 4.881971 3.752766 6.797191 6.310993 4.132770 4.699509 4.346831 0.000000 7.490616 6.273644 8.726051 9.648447 9.568094 7.382240 4.883473 10.561904 10.040296 9.878739 10.149269 2.165553 4.104227 4.602340 1.107197 2.721230 3.408161 11.584556 11.014275 10.962162 11.107545 11.773826 11.519074 2.179960 8.627041 6.603652 10.615591 9.815980 9.355097 10.000767 4.808133 5.549979 0.000000 6.948883 6.290578 8.624323 9.484147 9.380601 7.143745 4.877704 10.564776 10.029177 9.490183 9.723210 2.163516 4.597788 4.095868 1.106760 3.421117 2.702141 11.537999 10.934362 10.559945 10.647955 11.539959 11.226452 2.179699 8.751711 6.869327 10.776968 9.997233 8.804326 9.431124 5.549685 4.801395 1.776342 0.000000 6.417957 4.599156 7.016632 7.916002 8.012934 5.920588 3.443109 8.612850 8.368774 8.397581 8.865596 2.179789 2.167196 3.924973 2.767182 1.096934 3.425417 9.658821 9.487754 9.463801 9.923069 10.054577 10.214048 3.442745 6.686186 4.617647 8.523150 7.955747 8.113320 8.850669 2.488583 5.015888 2.534108 3.757500 0.000000 4.708056 4.663176 6.710913 7.455520 7.430734 5.165242 3.430359 8.667756 8.297003 7.278966 7.585522 2.174542 3.902348 2.162820 2.764551 3.423349 1.097175 9.586489 9.202581 8.348868 8.559916 9.447657 9.325326 3.513820 7.076717 5.490716 9.038170 8.453423 6.488011 7.153636 5.000590 2.503894 3.729536 2.492461 4.336807 0.000000 6.557367 6.492659 4.719799 3.451884 5.432236 5.900150 7.742372 2.176321 5.943041 3.922929 6.052087 10.384367 8.399826 8.560974 11.817681 9.700850 9.838507 1.095952 6.933913 3.437351 7.027188 2.180824 7.427425 12.031619 4.670518 6.170979 2.499035 5.846819 5.017537 6.051995 8.045025 8.334437 12.353630 12.411817 10.312036 10.547255 0.000000 6.236384 6.243071 4.731356 5.714449 3.450819 5.675521 7.384582 5.950521 2.178134 6.729270 3.923473 9.893973 8.071312 8.098109 11.313054 9.298387 9.320059 7.107496 1.095912 7.771281 3.439034 7.944313 2.180050 12.408583 4.636153 6.030093 5.471959 2.501490 6.904224 5.017205 7.809925 7.851854 11.516844 11.554368 9.932773 9.973535 7.533456 0.000000 4.797534 6.061664 4.769642 3.444549 5.462463 5.046102 6.925630 3.910678 6.728670 2.173262 5.236639 9.161296 8.052287 7.001582 10.457260 9.081805 8.172735 3.436083 7.628704 1.095983 6.349351 2.178367 7.466892 10.559460 5.545858 6.438747 5.008279 7.181416 2.503915 4.459597 8.277529 6.354446 11.297981 10.751490 9.985362 8.470335 4.345829 8.624975 0.000000 4.822741 6.417431 4.752881 5.209675 3.443769 5.190821 7.389177 6.082268 3.912171 5.262066 2.173187 9.749223 8.628353 7.409884 11.110352 9.710067 8.655184 6.875904 3.437026 6.162873 1.095885 6.915411 2.179240 12.050861 5.566226 6.834414 6.393674 5.010014 4.953015 2.502593 8.869011 6.625507 11.676636 11.069666 10.664671 8.899039 7.689842 4.346289 6.529508 0.000000 6.478655 7.096236 5.484115 3.943706 6.215095 6.271445 8.162676 3.442107 7.151513 3.448299 6.356017 10.593217 9.050007 8.610240 11.945137 10.212495 9.827982 2.181842 8.079209 2.182632 7.383658 1.095781 8.185934 11.997996 5.881898 7.118102 4.345075 7.361625 4.352122 5.933575 8.978636 8.169539 12.666909 12.413906 10.963483 10.320817 2.515933 8.897233 2.513988 7.752275 0.000000 6.276491 7.147594 5.478901 6.239211 3.940097 6.208243 8.203623 6.772482 3.441845 6.796752 3.446555 10.619788 9.191561 8.532781 12.000635 10.335171 9.758735 7.735647 2.180531 7.757863 2.183073 8.190369 1.095844 13.098560 5.874632 7.272085 6.673931 4.345165 6.735646 4.349404 9.200570 7.989192 12.364572 12.042600 11.141183 10.174383 8.328104 2.514509 8.368611 2.513561 9.068570 0.000000 7.078618 6.422314 8.674854 9.159857 9.742996 7.248224 5.098032 10.122247 10.587599 8.985356 10.127768 2.822209 4.834033 4.415436 2.203415 3.803668 3.248840 10.850414 11.689891 9.794502 11.269221 10.702047 12.008076 1.105028 8.817216 6.967020 10.463891 10.519629 8.396252 9.670407 5.714423 5.077741 3.104812 2.543790 4.113545 3.145132 11.676415 12.413205 9.875555 11.703099 11.429045 12.942347 0.000000 8.518120 7.614117 9.996734 10.620273 11.013339 8.588971 6.221994 11.536924 11.713732 10.577722 11.478081 3.513789 5.645885 5.679851 2.204776 4.345228 4.378752 12.341296 12.778647 11.446083 12.557074 12.302471 13.176863 1.105681 10.021106 8.045517 11.765806 11.558660 10.014514 11.118960 6.409788 6.463372 2.517873 2.517163 4.255494 4.310368 13.123384 13.406601 11.589267 13.030924 13.057220 14.075879 1.790954 0.000000 7.615247 6.407745 8.778488 9.332569 9.926483 7.486416 5.105649 10.121200 10.600281 9.398389 10.541211 2.825542 4.367239 4.892729 2.204530 3.187992 3.860099 10.901984 11.767082 10.230431 11.708274 10.956650 12.285300 1.105297 8.695041 6.706176 10.298896 10.348898 8.976316 10.230985 4.996120 5.795360 2.544448 3.105325 3.033445 4.199140 11.616123 12.380228 10.471978 12.283149 11.706200 13.245766 1.783953 1.790593 0.000000 C22H21NO 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 0 0 294.2414999999998 AuxInfo=1/0/N:24,15,22,23,18,20,19,21,8,10,9,11,16,17,13,14,12,4,5,7,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s4;s5;s4;s5;;s7;s7;s12;s12s13;s12s14;s8;s9;s10;s11;s18s20;s19s21;s15;s3;s2;s8;s9;s10;s11;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3558845 0.1131689 0.0962939 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= 88977 LenC2= 14254 LenP2D= 44011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.55D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -979.194752644993 -979.148404142449 0.046348502543 -979.446502188348 -0.298098045898 -979.465866825418 -0.019364637070 -979.611786585823 -0.145919760405 -979.618856304351 -0.007069718528 -979.620354980777 -0.001498676426 -979.620612824609 -0.000257843832 -979.620625469175 -0.000012644566 -979.620528014382 0.000097454793 -979.620526267397 0.000001746985 -979.620528853804 -0.000002586407 -979.620528823658 0.000000030146 -979.620528885090 -0.000000061432 -979.620528890870 -0.000000005780 -979.620528891099 -0.000000000230 -979.620528891165 -0.000000000066 -979.620528891138 0.000000000027 -979.620528891 18 9.744445552808e+02 -5.919775075586e+03 2.144225759215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490454. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.07D+02 1.42D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.29D+02 1.90D+00. 135 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.66D-01 4.91D-02. 135 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.00D-04 8.03D-04. 97 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.14D-08 1.64D-05. 10 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.83D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.30D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 650 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.161 2.351 218.516 -0.157 -6.190 225.044 468.479 -0.950 357.039 4.635 -19.539 527.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4878.300S 2018-04-16T17:48:43.000+02:00 -18.74260 -14.04930 -10.01121 -9.95455 -9.93239 -9.92015 -9.91782 -9.91193 -9.91039 -9.90680 -9.90611 -9.90574 -9.90553 -9.90442 -9.90432 -9.90361 -9.90290 -9.90242 -9.90176 -9.89921 -9.89918 -9.89844 -9.89770 -9.88514 -0.95684 -0.86803 -0.78659 -0.77563 -0.77070 -0.72782 -0.70883 -0.67722 -0.67291 -0.67217 -0.66923 -0.66126 -0.62702 -0.58442 -0.56600 -0.55106 -0.54248 -0.53893 -0.53731 -0.51780 -0.51457 -0.48820 -0.46495 -0.45539 -0.44225 -0.42491 -0.41476 -0.41210 -0.40937 -0.39451 -0.39129 -0.38924 -0.38424 -0.37599 -0.37340 -0.37205 -0.36876 -0.36645 -0.36010 -0.35697 -0.34284 -0.33369 -0.32348 -0.31878 -0.31272 -0.30972 -0.30773 -0.29889 -0.29715 -0.29577 -0.29169 -0.29052 -0.26405 -0.23096 -0.22670 -0.22511 -0.22231 -0.21208 -0.20470 -0.19406 -0.05692 -0.04319 -0.03910 -0.03833 -0.03075 -0.02546 0.00013 0.03759 0.08440 0.08794 0.09448 0.09605 0.09975 0.10234 0.10522 0.10953 0.11679 0.12400 0.13301 0.13572 0.13898 0.13961 0.14497 0.14560 0.14867 0.15228 0.15637 0.16302 0.16931 0.17694 0.17849 0.18437 0.18918 0.19337 0.19702 0.20273 0.20753 0.21591 0.22120 0.22235 0.22733 0.22916 0.23982 0.25070 0.25506 0.26751 0.26922 0.27286 0.27679 0.27941 0.28125 0.28194 0.28973 0.29344 0.29964 0.31232 0.31482 0.31635 0.31864 0.32510 0.33095 0.33863 0.34052 0.34722 0.35180 0.35658 0.35958 0.36621 0.36813 0.36909 0.37192 0.37604 0.37863 0.38327 0.38875 0.39102 0.39486 0.40110 0.40248 0.40892 0.41237 0.41401 0.41634 0.42126 0.42572 0.43195 0.43479 0.44752 0.44950 0.45312 0.45844 0.46565 0.47360 0.47511 0.48517 0.49393 0.49813 0.50443 0.50936 0.52377 0.53721 0.54971 0.55381 0.56815 0.57817 0.59326 0.60225 0.61846 0.62226 0.62713 0.63059 0.63343 0.63887 0.64284 0.64894 0.67205 0.67735 0.68667 0.69661 0.70690 0.72695 0.73754 0.74679 0.75445 0.76624 0.81724 0.82393 0.84248 0.86096 0.87816 0.88095 0.89649 0.91674 0.91823 0.92704 0.93117 0.93569 0.94079 0.94660 0.96327 0.97675 0.99733 0.99823 1.01761 1.03923 1.04676 1.05400 1.06908 1.08066 1.08745 1.09157 1.09454 1.10228 1.11747 1.12002 1.14113 1.14518 1.15515 1.18838 1.20314 1.21500 1.24865 1.29520 1.29741 1.33137 1.33907 1.37089 1.38371 1.41229 1.46696 1.50606 1.51830 1.54439 1.76479 22.27235 22.31989 22.37730 22.49654 22.53557 22.55399 22.56182 22.56303 22.57206 22.57837 22.58783 22.64069 22.64523 22.66286 22.66604 22.68955 22.69377 22.71234 22.71849 22.77481 22.78602 22.79563 31.50166 41.57675 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 44 45 O N C C 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 H H H -0.266845 -0.447539 -0.572895 0.496830 0.514634 0.210087 0.475659 -0.425058 -0.442513 -0.377870 -0.333016 0.507155 -0.460767 -0.345633 -0.536204 -0.385189 -0.409490 -0.227017 -0.225552 -0.238506 -0.235156 -0.243655 -0.244242 -0.670623 0.187705 0.302807 0.221831 0.217972 0.282129 0.252517 0.216578 0.305242 0.207351 0.210751 0.232412 0.232032 0.224006 0.223886 0.225450 0.224683 0.228143 0.227484 0.224019 0.216184 0.220224 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.266845 -0.144732 -0.385191 0.496830 0.514634 0.210087 0.475659 -0.203227 -0.224541 -0.095741 -0.080499 0.507155 -0.244190 -0.040390 -0.118102 -0.152777 -0.177458 -0.003011 -0.001666 -0.013056 -0.010472 -0.015513 -0.016759 -0.010196 0.00000 3.31060253e-01 1.10549532e-01 1.16904362e+00 3.13161475e+02 2.35111667e+00 2.18516216e+02 -1.57498074e-01 -6.18976763e+00 2.25044121e+02 -6.2918 -0.0006 -0.0003 0.0001 3.6832 7.3692 13.2583 19.2082 25.4560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7174 19.0784 25.1919 34.2433 38.7335 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