Gaussian 09 GINC-KIMIK2027 CBGUSER 000278434 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:13,10,16,17,11,12,6,14,15,7,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:6.3,10.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s7;s12;s1;s2;s14;s15;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25255.inp" -scrdir="/scratch/" chk=000278434.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 000278434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 14 9 15 8 9 6 7 8 9 10 18 19 11 12 20 21 22 23 24 25 13 26 27 28 29 16 30 31 17 32 33 34 35 36 37 38 39 1.3734 1.465 1.3711 1.4666 1.2068 1.2076 1.5499 1.531 1.5366 1.5395 1.524 1.1104 1.1117 1.4942 1.3418 1.0961 1.1007 1.0965 1.0966 1.1041 1.1016 1.491 1.0915 1.1 1.0971 1.1002 1.5138 1.1054 1.1045 1.5134 1.105 1.1045 1.1019 1.0969 1.0964 1.096 1.0973 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 6 7 7 8 5 5 5 10 10 18 5 5 11 1 1 3 2 2 4 6 6 6 20 20 21 7 7 7 23 23 24 7 7 13 12 12 12 27 27 28 1 1 1 16 16 30 2 2 2 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 8 9 8 9 9 10 18 19 18 19 19 11 12 12 3 5 5 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 27 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.6608 117.5181 113.162 105.8439 112.9232 111.5714 104.6654 108.7223 113.7519 108.2779 108.585 110.0974 109.0382 106.8535 114.3544 121.8252 123.802 122.0808 109.5332 128.2538 122.1251 110.5104 127.2514 110.8516 111.1409 112.845 107.2275 107.3215 107.1853 112.771 111.7817 110.5091 106.4059 107.4492 107.6533 124.3092 121.6 114.0905 111.5505 111.9639 111.4208 107.1996 107.2311 107.2068 110.0999 100.51 108.4906 113.3898 112.6009 110.9987 109.7624 100.5536 108.5269 113.4735 112.7144 111.0361 111.0503 111.8468 111.4616 107.1522 107.3071 107.7926 111.5773 111.7825 111.0594 107.9092 107.401 106.875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 15 15 9 9 9 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 18 18 18 19 19 19 5 5 5 12 12 12 5 5 11 11 7 7 7 26 26 26 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 14 14 14 9 9 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 5 16 30 31 4 5 17 32 33 10 18 19 10 18 19 10 18 19 11 12 11 12 11 12 1 3 1 3 1 3 2 4 2 4 2 4 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 13 26 13 26 27 28 29 27 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -1.8144 -177.9552 -76.3033 163.8398 47.3308 -3.1594 -179.5547 -76.9431 163.224 46.639 177.7968 55.0651 -60.605 55.3105 -67.4213 176.9086 -63.5242 173.7441 58.074 -159.9512 21.5541 -40.7122 140.7932 76.6906 -101.804 78.9831 -96.8524 -44.5115 139.653 -159.4372 24.7273 -13.1578 170.6778 110.3541 -65.8103 -130.3073 53.5283 179.1259 59.9771 -60.4641 -59.1466 -178.2955 61.2633 57.78 -61.3688 178.19 -160.5609 -40.7193 79.1584 17.8998 137.7415 -102.3808 179.5356 -0.2872 1.186 -178.6368 55.8251 175.9627 -63.9806 -124.3403 -4.2027 115.8541 66.2852 -53.3682 -174.1227 177.9952 58.3419 -62.4126 -54.9227 -174.5761 64.6694 -173.3274 -52.387 66.8783 -61.7228 59.2176 178.4829 65.5801 -173.4794 -54.2142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9943 LenP2D= 32080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.16D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00081 0.00260 0.00306 0.00420 0.00444 0.00583 0.00693 0.00764 0.00818 0.00911 0.01719 0.02001 0.02049 0.02124 0.02791 0.03625 0.04530 0.04721 0.04764 0.04984 0.05127 0.05327 0.05432 0.05461 0.05572 0.05681 0.05693 0.05795 0.05858 0.06088 0.06905 0.07013 0.07115 0.07197 0.07564 0.08612 0.09399 0.11575 0.11756 0.12512 0.13556 0.13652 0.13826 0.14633 0.14993 0.15532 0.15722 0.15860 0.15962 0.15993 0.15998 0.16024 0.16035 0.16044 0.16067 0.16114 0.16229 0.16353 0.18003 0.20007 0.20959 0.21867 0.22188 0.22650 0.23694 0.24974 0.25517 0.26217 0.26960 0.27153 0.27819 0.29032 0.29922 0.30743 0.30982 0.31353 0.31674 0.32528 0.32636 0.32708 0.33010 0.33116 0.33183 0.33214 0.33296 0.33445 0.33502 0.33539 0.33637 0.33782 0.33889 0.33996 0.34045 0.34086 0.34110 0.34117 0.34330 0.34428 0.34672 0.34999 0.35942 0.36443 0.40698 0.44377 0.44674 0.52082 0.56221 0.63739 0.88913 1.00592 RFO step: Lambda=-2.18262422D-08. 1 2 3 0.00127882 0.00000120 0.00000000 0.00000103 0.00000003 0.00000003 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 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 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 2.63922 2.82880 2.63511 2.82995 2.36057 2.36483 2.96142 2.95532 2.92291 2.93016 2.91710 2.08871 2.08372 2.87010 2.57668 2.08851 2.08526 2.08737 2.08178 2.08855 2.09065 2.85788 2.07366 2.08222 2.09388 2.09377 2.89357 2.08208 2.08708 2.89312 2.08220 2.08655 2.08380 2.08605 2.08997 2.09002 2.08605 2.08350 2.02911 2.02545 1.98111 1.84920 1.97372 1.94865 1.82543 1.88591 2.00945 1.86633 1.88622 1.91818 1.89280 1.88737 2.01480 2.10082 2.16667 2.15004 1.92204 2.20643 2.14365 1.95507 2.18162 1.91242 1.94163 1.95974 1.88371 1.87858 1.88511 1.95791 1.92957 1.92687 1.88548 1.88431 1.87706 2.22267 2.07089 1.98957 1.97696 1.92734 1.93163 1.87861 1.88513 1.85948 1.93558 1.80547 1.89325 1.95844 1.93997 1.92589 1.93067 1.80590 1.89198 1.96024 1.94279 1.92667 1.93280 1.93785 1.91304 1.90305 1.88820 1.88765 1.91422 1.93704 1.93145 1.88850 1.89012 1.90139 -0.01605 -3.05980 -1.48989 2.69040 0.64522 -0.01545 -3.07959 -1.48520 2.69518 0.64946 3.02162 0.88524 -1.14300 0.87708 -1.25929 2.99566 -1.18553 2.96128 0.93304 -2.81704 0.36847 -0.72828 2.45723 1.30690 -1.79077 1.30530 -1.73452 -0.85966 2.38370 -2.85777 0.38559 -0.32238 2.89867 1.84161 -1.22052 -2.36349 0.85756 3.09618 1.01468 -1.10044 -1.07870 3.12298 1.00787 0.98118 -1.10032 3.06775 -2.83247 -0.72664 1.34826 0.26334 2.36916 -1.83912 3.12098 -0.03321 0.02732 -3.12688 -0.01551 2.09294 -2.13552 3.13819 -1.03655 1.01818 1.12747 -0.98932 -3.07375 3.13698 1.02019 -1.06424 -0.98023 -3.09702 1.10173 -3.07454 -0.98882 1.12440 -1.06649 1.01923 3.13245 1.10399 -3.09347 -0.98025 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 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-0.00006 0.00008 -0.00002 0.00000 0.00006 0.00000 -0.00003 -0.00001 0.00011 0.00004 -0.00008 0.00001 -0.00007 -0.00001 -0.00056 -0.00026 0.00063 0.00067 0.00065 0.00002 -0.00015 0.00125 0.00123 0.00126 -0.00047 -0.00041 -0.00035 -0.00040 -0.00035 -0.00028 -0.00033 -0.00028 -0.00021 0.00016 0.00012 0.00009 0.00005 0.00005 0.00001 -0.00029 0.00002 -0.00025 0.00006 -0.00029 0.00001 0.00061 0.00044 0.00070 0.00052 0.00068 0.00050 -0.00044 -0.00046 -0.00049 -0.00049 -0.00051 -0.00054 -0.00056 -0.00059 -0.00061 -0.00249 -0.00263 -0.00258 -0.00246 -0.00260 -0.00255 -0.00021 -0.00004 -0.00025 -0.00007 -0.00142 -0.00143 -0.00146 -0.00158 -0.00160 -0.00163 -0.00004 -0.00003 -0.00005 -0.00017 -0.00016 -0.00018 -0.00005 -0.00004 -0.00006 -0.00051 -0.00041 -0.00045 -0.00061 -0.00051 -0.00055 -0.00054 -0.00043 -0.00047 2.63913 2.82887 2.63506 2.83000 2.36056 2.36481 2.96153 2.95540 2.92293 2.93009 2.91712 2.08872 2.08372 2.87013 2.57667 2.08851 2.08525 2.08736 2.08175 2.08854 2.09061 2.85783 2.07366 2.08219 2.09385 2.09380 2.89355 2.08207 2.08709 2.89312 2.08218 2.08657 2.08379 2.08604 2.08997 2.09002 2.08604 2.08348 2.02917 2.02542 1.98111 1.84916 1.97376 1.94862 1.82551 1.88585 2.00951 1.86628 1.88626 1.91813 1.89283 1.88732 2.01476 2.10081 2.16671 2.14999 1.92208 2.20640 2.14360 1.95510 2.18165 1.91250 1.94167 1.95968 1.88367 1.87854 1.88514 1.95797 1.92962 1.92695 1.88531 1.88431 1.87704 2.22270 2.07090 1.98953 1.97690 1.92728 1.93171 1.87866 1.88515 1.85945 1.93565 1.80533 1.89322 1.95845 1.93996 1.92598 1.93086 1.80572 1.89193 1.96026 1.94273 1.92675 1.93278 1.93785 1.91310 1.90305 1.88818 1.88764 1.91433 1.93708 1.93137 1.88850 1.89005 1.90138 -0.01661 -3.06007 -1.48926 2.69107 0.64587 -0.01543 -3.07974 -1.48396 2.69641 0.65072 3.02115 0.88483 -1.14334 0.87668 -1.25964 2.99537 -1.18586 2.96100 0.93283 -2.81688 0.36860 -0.72820 2.45728 1.30695 -1.79076 1.30501 -1.73451 -0.85990 2.38376 -2.85807 0.38560 -0.32177 2.89911 1.84230 -1.22000 -2.36282 0.85806 3.09574 1.01421 -1.10092 -1.07919 3.12247 1.00733 0.98062 -1.10091 3.06714 -2.83496 -0.72927 1.34568 0.26088 2.36657 -1.84167 3.12077 -0.03325 0.02707 -3.12695 -0.01693 2.09151 -2.13698 3.13661 -1.03815 1.01655 1.12742 -0.98935 -3.07381 3.13681 1.02003 -1.06442 -0.98028 -3.09706 1.10167 -3.07506 -0.98922 1.12396 -1.06710 1.01873 3.13191 1.10345 -3.09390 -0.98072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.005129 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.903146e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 14 9 15 8 9 6 7 8 9 10 18 19 11 12 20 21 22 23 24 25 13 26 27 28 29 16 30 31 17 32 33 34 35 36 37 38 39 1.3966 1.4969 1.3944 1.4975 1.2492 1.2514 1.5671 1.5639 1.5467 1.5506 1.5437 1.1053 1.1027 1.5188 1.3635 1.1052 1.1035 1.1046 1.1016 1.1052 1.1063 1.5123 1.0973 1.1019 1.108 1.108 1.5312 1.1018 1.1044 1.531 1.1019 1.1042 1.1027 1.1039 1.106 1.106 1.1039 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 6 6 6 7 7 8 5 5 5 10 10 18 5 5 11 1 1 3 2 2 4 6 6 6 20 20 21 7 7 7 23 23 24 7 7 13 12 12 12 27 27 28 1 1 1 16 16 30 2 2 2 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 8 9 8 9 9 10 18 19 18 19 19 11 12 12 3 5 5 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 27 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.2595 116.0497 113.5092 105.9516 113.0855 111.6496 104.5894 108.0548 115.133 106.9326 108.0725 109.9034 108.4494 108.1383 115.4393 120.3679 124.1408 123.1881 110.125 126.4189 122.8219 112.0173 124.9973 109.5738 111.2473 112.2847 107.9288 107.635 108.0089 112.1803 110.5562 110.4015 108.0299 107.9629 107.5478 127.3493 118.653 113.9942 113.2714 110.4283 110.6742 107.6362 108.0098 106.5404 110.9007 103.446 108.4753 112.2106 111.1522 110.3455 110.6194 103.4706 108.4023 112.3136 111.3135 110.3901 110.7414 111.0306 109.6093 109.0366 108.1861 108.1545 109.6767 110.984 110.6637 108.2028 108.296 108.9415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 15 15 9 9 9 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 5 18 18 18 19 19 19 5 5 5 12 12 12 5 5 11 11 7 7 7 26 26 26 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 8 14 14 14 9 9 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 5 16 30 31 4 5 17 32 33 10 18 19 10 18 19 10 18 19 11 12 11 12 11 12 1 3 1 3 1 3 2 4 2 4 2 4 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 13 26 13 26 27 28 29 27 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -0.9198 -175.3139 -85.3647 154.1485 36.9686 -0.8853 -176.4474 -85.0959 154.4223 37.2114 173.1258 50.7206 -65.4889 50.2532 -72.152 171.6385 -67.926 169.6688 53.4593 -161.4046 21.1119 -41.7274 140.7891 74.8799 -102.6036 74.7883 -99.3809 -49.2546 136.5762 -163.7383 22.0925 -18.4712 166.0817 105.5162 -69.9309 -135.4181 49.1348 177.3983 58.1368 -63.0503 -61.8048 178.9337 57.7466 56.2176 -63.0439 175.769 -162.2883 -41.6337 77.2497 15.0883 135.7429 -105.3737 178.8193 -1.9028 1.5651 -179.1569 -0.8887 119.9167 -122.3564 179.8049 -59.3897 58.3372 64.599 -56.6841 -176.1131 179.7356 58.4525 -60.9765 -56.1632 -177.4462 63.1247 -176.1583 -56.6552 64.4235 -61.1054 58.3977 179.4764 63.254 -177.2429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:13,10,16,17,11,12,6,14,15,7,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:6.3,10.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s7;s12;s1;s2;s14;s15;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690049 0.000000 2.259022 3.845331 0.000000 4.176113 2.258066 3.105579 0.000000 2.378797 2.393489 2.472569 2.465499 0.000000 3.002062 2.645702 3.284175 3.732326 1.549924 0.000000 2.760629 3.310842 3.617344 3.002665 1.531002 2.571562 0.000000 1.373434 3.535554 1.206773 3.002734 1.536591 2.462481 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13233 0.85930 0.94530 0.89472 0.98578 1.21034 1.24911 0.13249 0.38786 0.46085 1.13233 0.85931 0.94647 0.88947 0.99033 1.24279 1.21204 0.14288 0.46461 0.38342 1.13243 0.85919 0.97161 0.83870 1.30984 1.07847 1.02809 0.42216 0.20036 0.34204 1.13243 0.85921 0.97076 0.84082 1.30039 1.03660 1.08092 0.42431 0.36040 0.19832 1.17427 0.81363 0.71960 0.65943 0.84894 0.88316 0.89259 0.06499 -0.01274 -0.03663 1.17427 0.81414 0.72307 0.65487 0.93884 0.89801 0.82811 0.16187 0.11388 0.10230 1.17439 0.81384 0.75186 0.36723 0.80889 0.88682 0.88242 0.09476 -0.10371 -0.12637 1.17454 0.81376 0.79940 0.26923 0.84977 0.87930 0.74400 0.05284 0.08737 0.16477 1.17454 0.81378 0.79806 0.26209 0.86345 0.74310 0.86728 0.04496 0.14577 0.07812 1.17418 0.81428 0.72118 0.71347 0.93389 0.87566 0.92160 0.24136 0.14622 0.21564 1.17413 0.81422 0.71670 0.77685 0.92330 0.94441 0.89206 0.22115 0.25375 0.18009 1.17436 0.81408 0.74568 0.52302 0.80869 0.90723 0.90077 0.23916 0.00563 0.18518 1.17417 0.81432 0.72481 0.70322 0.92590 0.89225 0.92514 0.22257 0.17420 0.22339 1.17442 0.81418 0.75245 0.59407 0.75122 0.90490 0.93231 0.08689 0.15301 0.10229 1.17442 0.81418 0.75277 0.59134 0.72717 0.91756 0.94260 0.08654 0.08557 0.16703 1.17419 0.81437 0.72716 0.67456 0.93408 0.93633 0.86658 0.22235 0.22230 0.11378 1.17419 0.81438 0.72728 0.67380 0.93776 0.85964 0.93942 0.22688 0.10398 0.22830 0.51017 0.25924 0.51031 0.27494 0.51476 0.27109 0.51065 0.24108 0.51579 0.25041 0.51542 0.24750 0.50526 0.21883 0.50827 0.24223 0.52149 0.24953 0.51001 0.25577 0.51464 0.26265 0.50947 0.25967 0.51517 0.26535 0.51179 0.26160 0.51564 0.26722 0.51142 0.26054 0.50766 0.22803 0.51185 0.26464 0.51066 0.26642 0.51093 0.26785 0.51105 0.26316 0.50734 0.22667 0.2800 1.3048 -1.4358 1.9602 -84.8855 -102.7277 -105.3050 -0.1323 1.7980 1.8583 12.7539 -5.0883 -7.6656 -0.1323 1.7980 1.8583 5.4198 -38.9413 30.1488 -1.8016 -45.4552 19.0043 8.6438 -17.2784 11.4867 4.5191 -2635.2948 -1902.2502 -902.6239 -105.9401 -80.1722 -90.8287 -14.7602 -44.9071 -8.9242 -801.6790 -651.5732 -460.4195 -5.1016 -17.8110 -42.8356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:13,10,16,17,11,12,6,14,15,7,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:6.3,10.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s7;s12;s1;s2;s14;s15;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781758 0.000000 2.328279 3.916342 0.000000 4.204078 2.324268 2.987242 0.000000 2.414426 2.443339 2.499387 2.489202 0.000000 2.999104 2.727360 3.341803 3.782665 1.567118 0.000000 2.850659 3.331054 3.668194 3.060094 1.563887 2.618554 0.000000 1.396617 3.613614 1.249159 2.964889 1.546738 2.486074 2.573511 0.000000 3.727461 1.394443 2.846833 1.251415 1.550576 2.601100 2.464074 2.506651 0.000000 3.577159 3.164761 3.263998 4.323444 2.625574 1.543664 4.011494 2.918552 3.240749 0.000000 3.117915 4.299602 3.837388 3.135109 2.606346 3.969368 1.518791 2.961708 3.139253 5.193296 0.000000 3.822159 3.797076 4.897404 4.132949 2.541847 2.929105 1.363520 3.747774 3.375764 4.468389 2.547628 0.000000 4.944966 5.106299 6.225845 5.261854 3.993068 4.412729 2.578437 5.069238 4.701033 5.956308 3.134055 1.512326 0.000000 1.496936 6.047347 2.758799 5.246111 3.809385 4.302132 4.296034 2.457909 4.954805 4.506419 4.272192 5.282631 6.303386 0.000000 6.118443 1.497545 4.915663 2.746214 3.830383 4.214125 4.562433 4.856419 2.453817 4.453472 5.283868 5.004772 6.138531 7.307592 0.000000 2.494164 6.763129 3.328975 5.455135 4.574758 5.438401 4.773668 3.225966 5.495083 5.781354 4.235326 5.877683 6.698560 1.531212 7.878901 0.000000 6.587254 2.490244 4.928289 3.307607 4.574910 4.882303 5.615335 5.227457 3.214542 4.645348 6.245987 6.243813 7.489053 7.561572 1.530976 8.139082 0.000000 2.738440 3.778801 3.808422 4.617815 2.164832 1.105298 2.751195 2.778660 3.515025 2.183184 4.071913 2.842924 4.181013 3.997062 5.272997 5.223687 5.985835 0.000000 4.007802 2.416639 4.261652 4.016083 2.178035 1.102659 2.885178 3.441527 2.772928 2.162428 4.356813 2.794245 4.193310 5.370373 3.817700 6.446449 4.692260 1.787841 0.000000 4.404416 3.875454 4.329497 5.339762 3.564097 2.178866 4.794277 3.946173 4.199680 1.105189 6.090297 4.998687 6.417680 5.271392 5.092649 6.647795 5.278805 2.527221 2.467342 0.000000 4.225812 2.629369 3.292686 3.919694 2.887504 2.198896 4.372888 3.249470 2.934411 1.103471 5.465624 4.926962 6.430535 5.129855 3.681901 6.259174 3.644312 3.107543 2.536164 1.786037 0.000000 3.117853 3.954848 2.775005 4.612527 2.941115 2.212738 4.344493 2.624926 3.708982 1.104591 5.317310 4.991740 6.459053 3.732521 5.212122 5.068394 5.239209 2.541865 3.100661 1.783603 1.786460 0.000000 4.105166 4.966546 4.931990 3.874562 3.545901 4.798661 2.187146 4.054778 3.948916 6.131079 1.101628 2.716750 2.739803 5.218661 5.823709 5.057864 6.926553 4.836972 5.016983 6.966422 6.403634 6.335380 0.000000 3.493299 4.034351 3.509030 2.356195 2.744102 4.279937 2.169563 2.958492 2.765910 5.303672 1.105211 3.340283 4.036074 4.517119 4.798980 4.338034 5.628057 4.619865 4.673229 6.296450 5.367625 5.406008 1.785710 0.000000 2.579717 5.071046 3.709599 3.829671 3.010022 4.273335 2.168447 2.845762 3.830229 5.384363 1.106325 3.177511 3.712291 3.488731 6.148128 3.291270 6.969833 4.175744 4.869003 6.279085 5.787116 5.295524 1.785854 1.784026 0.000000 4.174137 3.600375 5.160212 4.530842 2.708287 2.488586 2.120902 4.038906 3.540950 3.983350 3.528051 1.097332 2.200213 5.643785 4.866909 6.467998 6.085247 2.397863 2.064439 4.312387 4.486310 4.665953 3.800662 4.217345 4.106876 0.000000 5.029561 5.583969 6.302199 5.277839 4.328559 5.054216 2.775841 5.202590 4.959623 6.575293 2.746631 2.194984 1.101863 6.278624 6.532465 6.418690 7.850545 4.849830 4.983323 7.159016 7.009661 6.964644 2.034742 3.648326 3.268814 3.128862 0.000000 5.189743 5.903139 6.776508 6.186797 4.599830 4.764089 3.287603 5.557765 5.529357 6.280214 3.893947 2.164400 1.108033 6.462970 7.035423 6.943650 8.351515 4.287880 4.586572 6.610781 6.901886 6.733300 3.553715 4.898788 4.231692 2.554111 1.783715 0.000000 5.893016 5.204966 6.950060 5.590871 4.600007 4.934239 3.302873 5.848459 5.038727 6.450649 3.904303 2.167464 1.107973 7.299622 6.049878 7.710181 7.499042 4.844641 4.480952 6.846973 6.814226 7.090285 3.417055 4.644699 4.642957 2.551429 1.787910 1.776052 0.000000 2.054697 6.736496 3.749386 6.162547 4.425483 4.645932 4.770559 3.279416 5.738878 4.881092 4.867564 5.541932 6.454922 1.101790 8.082732 2.198640 8.405306 4.091794 5.689313 5.466263 5.668893 4.107558 5.717460 5.302591 4.027726 5.826877 6.487161 6.424679 7.492783 0.000000 2.123303 6.007759 2.438971 5.301805 4.038824 4.389515 4.866408 2.577784 5.009000 4.212781 4.968428 5.900803 7.067889 1.104433 7.199255 2.187430 7.236243 4.250725 5.488334 4.969623 4.730416 3.275371 5.992902 5.039922 4.322250 6.138332 7.120831 7.282323 8.003406 1.811040 0.000000 6.831403 2.055595 5.838124 3.739537 4.460113 4.568844 5.065207 5.654105 3.277210 4.847901 5.942276 5.229720 6.263139 8.097106 1.101850 8.759370 2.199753 5.582841 3.924981 5.286885 4.126805 5.747902 6.377613 5.590106 6.858540 4.925280 6.780145 7.114858 6.008115 8.789914 8.019070 0.000000 6.283555 2.122683 5.109961 2.425295 4.051527 4.768519 4.498927 5.041180 2.573060 5.216841 4.941793 5.008431 5.977219 7.469678 1.104152 7.839781 2.189037 5.763691 4.433484 5.957922 4.530661 5.889065 5.353691 4.335277 5.876969 5.088631 6.208398 6.970555 5.854919 8.298745 7.459094 1.811349 0.000000 2.795113 6.348708 2.859736 4.775399 4.396860 5.468807 4.690547 3.037842 5.026551 5.769013 4.011562 5.934333 6.814738 2.180941 7.314137 1.102701 7.490635 5.472515 6.433612 6.739829 6.059030 5.115172 4.872405 3.834823 3.227899 6.569053 6.488395 7.225680 7.749449 3.110463 2.514974 8.265737 7.195916 0.000000 2.737312 7.024381 4.021138 5.686959 4.738618 5.671953 4.569417 3.637878 5.732232 6.274032 3.851760 5.561258 6.158569 2.185487 8.163827 1.103889 8.605850 5.350653 6.599292 7.118765 6.812969 5.688094 4.494262 4.135616 2.784150 6.268341 5.762277 6.348348 7.201772 2.548719 3.106900 8.995947 8.036665 1.796829 0.000000 3.447355 7.761356 4.128473 6.443774 5.611869 6.375231 5.869730 4.197039 6.513445 6.565793 5.323462 6.947109 7.741278 2.168972 8.856347 1.105966 9.008685 6.118407 7.418083 7.378420 7.051011 5.739170 6.107406 5.398260 4.352710 7.506750 7.445772 7.923526 8.771815 2.543982 2.543685 9.757316 8.838586 1.788956 1.789561 0.000000 7.648120 3.445334 5.934700 4.106445 5.614241 5.952048 6.549645 6.278841 4.187109 5.725247 7.097250 7.132044 8.287654 8.607414 2.169647 9.110160 1.105989 7.054958 5.684945 6.303315 4.706623 6.325903 7.694486 6.413452 7.872450 6.988425 8.619130 9.194063 8.197196 9.476690 8.273915 2.547174 2.547565 8.401672 9.567261 9.968854 0.000000 6.662400 2.731139 5.051217 4.000848 4.740053 4.707249 5.946488 5.353725 3.624858 4.184478 6.760260 6.499053 7.830215 7.596327 2.184692 8.350174 1.103888 5.799157 4.508811 4.651350 3.115588 4.811965 7.512150 6.256860 7.410955 6.177198 8.305790 8.594444 7.869313 8.364387 7.176616 2.549034 3.107427 7.795033 8.886141 9.178409 1.790125 0.000000 6.125880 2.787494 4.228655 2.833101 4.375495 4.915773 5.480835 4.731520 3.020733 4.629717 5.911395 6.323263 7.599764 6.955846 2.179630 7.412225 1.102541 5.987317 4.963256 5.419828 3.659704 5.009854 6.670323 5.180618 6.529478 6.307376 7.843898 8.472651 7.743604 7.876268 6.581935 3.110368 2.515817 6.684366 7.941201 8.229757 1.790088 1.795635 0.000000 0.5333397 0.3486570 0.2773627 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9885 LenP2D= 31734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.35D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -807.941655328571 -807.926375722487 0.015279606084 -808.229436424470 -0.303060701983 -808.243522113000 -0.014085688530 -808.384832313692 -0.141310200692 -808.417059994777 -0.032227681085 -808.417772356715 -0.000712361938 -808.417883208766 -0.000110852051 -808.417891507582 -0.000008298816 -808.417920226986 -0.000028719404 -808.417919569889 0.000000657097 -808.417921012499 -0.000001442611 -808.417921180988 -0.000000168489 -808.417921237129 -0.000000056140 -808.417921242412 -0.000000005283 -808.417921242520 -0.000000000108 -808.417921242539 -0.000000000019 -808.417921242520 0.000000000019 -808.417921243 18 8.054291390967e+02 -4.611946481458e+03 1.636362164479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10162715e-01 5.13346227e-01 -5.64872444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 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 1 0.000318578 0.018471674 -0.009117385 -0.001766775 0.005697395 -0.016225104 -0.012727967 -0.064219875 0.020692968 0.003920948 -0.011488574 0.067827021 -0.000992885 -0.002506892 -0.002931246 -0.002703252 0.008222983 -0.007137780 0.002895521 -0.012874231 0.003456513 0.000723371 0.050153305 -0.012405429 0.005394108 0.008173923 -0.053431181 -0.004214976 -0.007925114 -0.003415293 0.004659813 0.005023895 0.013887391 -0.006988002 0.009382557 -0.012323929 0.002845487 0.011124092 0.004009708 0.006490536 0.002056438 -0.009009786 -0.007513824 0.007308199 -0.003784015 0.000082335 -0.004924426 0.010631725 0.002292124 -0.010172856 0.005970513 -0.001205279 -0.000582229 0.003104218 0.003522707 -0.004331545 0.001380388 -0.000345557 0.001170732 -0.006178863 -0.000510399 -0.000153639 -0.000204249 0.004842807 -0.002695588 0.000351035 -0.000262445 0.004925171 0.000641199 -0.000510283 -0.001985237 -0.001171894 0.002042359 -0.000227576 0.000212142 -0.000389469 -0.004822702 -0.002415766 0.003938119 0.001502836 0.001906907 -0.001471701 0.002171249 -0.003089912 -0.001392871 0.002597953 0.004718132 0.003891595 -0.006336637 0.002048958 0.002594250 -0.001310346 0.000846216 -0.004601941 -0.002411212 0.005566481 -0.002394530 -0.001304462 0.000736803 -0.000796984 -0.001384121 -0.001004523 0.001577056 0.005355530 -0.000314633 0.005495228 -0.002605946 -0.001099898 -0.006227324 -0.000214040 0.001564211 -0.000699724 -0.000346975 -0.005546451 0.000189250 0.001486294 0.001254810 0.067827021 0.012392469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.433594244918 -808.433830871465 -0.000236626547 -808.433829680223 0.000001191242 -808.433844350037 -0.000014669814 -808.433844665396 -0.000000315359 -808.433844668334 -0.000000002939 -808.433845091490 -0.000000423156 -808.433845107124 -0.000000015633 -808.433845108015 -0.000000000891 -808.433845108248 -0.000000000233 -808.433845108274 -0.000000000026 -808.433845108300 -0.000000000025 -808.433845108 12 8.044534607064e+02 -4.561621391088e+03 1.611881834564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85924 0.94954 0.90960 0.98042 1.19139 1.24089 0.15545 0.38927 0.45688 1.13240 0.85927 0.94983 0.90519 0.97572 1.24394 1.19435 0.15463 0.46736 0.38912 1.13253 0.85912 0.97546 0.86097 1.30173 1.05278 1.02348 0.43449 0.22278 0.34969 1.13252 0.85913 0.97420 0.86364 1.30112 1.02993 1.04842 0.44027 0.36738 0.21888 1.17434 0.81367 0.71887 0.67804 0.83629 0.87172 0.88616 0.06062 -0.00389 -0.03023 1.17428 0.81416 0.72268 0.66589 0.94630 0.89306 0.81881 0.16455 0.12254 0.10187 1.17447 0.81389 0.75131 0.39606 0.79857 0.86703 0.87484 0.11990 -0.08761 -0.10278 1.17465 0.81378 0.80082 0.29396 0.83248 0.86333 0.73037 0.05501 0.07657 0.17021 1.17465 0.81380 0.79905 0.29248 0.84523 0.72988 0.85011 0.04405 0.15400 0.07078 1.17422 0.81430 0.72127 0.71674 0.92880 0.87051 0.91244 0.23952 0.14615 0.20771 1.17416 0.81425 0.71737 0.76563 0.92039 0.94067 0.88082 0.21484 0.24052 0.18081 1.17441 0.81410 0.74705 0.53709 0.79545 0.89637 0.89988 0.24549 -0.01070 0.17166 1.17421 0.81432 0.72309 0.72274 0.91939 0.88004 0.92548 0.20775 0.16576 0.22106 1.17445 0.81418 0.75060 0.60891 0.75902 0.88414 0.92981 0.08094 0.14734 0.11751 1.17445 0.81419 0.75125 0.60588 0.73194 0.91424 0.92559 0.08738 0.09402 0.16124 1.17423 0.81440 0.72767 0.67662 0.91953 0.93026 0.86895 0.20619 0.21879 0.12883 1.17423 0.81440 0.72758 0.67716 0.93070 0.85483 0.93346 0.22138 0.10848 0.22367 0.51167 0.25573 0.51283 0.26381 0.51087 0.27706 0.50967 0.25151 0.51247 0.25912 0.51267 0.27238 0.50415 0.21953 0.50705 0.25010 0.51946 0.25957 0.51233 0.26430 0.50681 0.26635 0.50727 0.26850 0.51601 0.26171 0.51038 0.25619 0.51628 0.26331 0.51023 0.25528 0.50784 0.23604 0.50892 0.26856 0.50703 0.27559 0.50710 0.27770 0.50881 0.26834 0.50745 0.23179 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O 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 H -0.265102 -0.271809 -0.213036 -0.235485 -0.005590 -0.424143 0.394326 0.188815 0.225958 -0.731675 -0.849457 -0.270788 -0.753847 -0.266890 -0.260166 -0.665453 -0.665890 0.232592 0.223358 0.212070 0.238824 0.228412 0.214946 0.276312 0.242849 0.220975 0.223379 0.226844 0.224229 0.222273 0.233427 0.220413 0.234490 0.256123 0.222512 0.217384 0.215204 0.222854 0.260764 0.00000 7.43230821e-02 6.20949067e-01 -6.95732351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1889 1.5783 -1.7684 2.3778 -83.1074 -102.4665 -105.2361 -0.9933 0.8023 2.6157 13.8292 -5.5298 -8.2994 -0.9933 0.8023 2.6157 1.9792 -30.7476 23.7987 -0.5647 -47.6481 19.0561 8.5538 -15.1509 8.0962 4.7235 -2746.5949 -1925.1121 -922.8486 -100.0376 -73.7489 -68.5196 -22.8015 -22.0991 -15.2939 -831.6776 -683.3107 -474.6821 -7.0403 -10.5422 -27.2740 0 -808.4338451 5.884E-9 9.896E-6 10.2817083,-4.1113047,-6.1704036,-0.7385135,0.5964706,1.944686 C01 [X(C13H22O4)] 0.0743231 0.6209491 -0.6957324 @ -0.000033943 -0.000007715 -0.000008552 0.000012230 0.000020322 -0.000001602 0.000003028 0.000001331 -0.000013709 0.000003376 0.000003163 -0.000010548 -0.000008424 -0.000004953 0.000005552 -0.000010733 -0.000005432 0.000010347 -0.000025105 0.000028925 -0.000006057 0.000008629 0.000017586 0.000024118 0.000007686 0.000000753 -0.000001719 0.000000981 -0.000002464 -0.000002385 0.000025478 -0.000007523 -0.000012733 0.000014008 0.000000271 0.000002298 0.000004505 -0.000020159 0.000021387 0.000022150 -0.000015802 0.000014317 -0.000006560 -0.000018959 0.000010104 -0.000000751 0.000003359 0.000002047 -0.000010689 0.000002030 -0.000004042 0.000000950 0.000003039 -0.000001635 0.000007697 -0.000000231 -0.000007233 0.000000828 -0.000011949 0.000002824 0.000003187 -0.000002119 -0.000001631 0.000002121 0.000004863 -0.000002136 -0.000006896 -0.000006649 0.000009095 -0.000005246 0.000015563 0.000007719 -0.000004577 -0.000003202 -0.000003347 0.000006055 0.000003463 -0.000004646 -0.000003868 -0.000008359 -0.000018481 -0.000006742 -0.000006320 -0.000003728 -0.000008307 0.000004692 -0.000015058 -0.000005056 0.000011413 0.000004426 -0.000004006 0.000000844 0.000007224 0.000014258 -0.000001166 -0.000016661 0.000002238 -0.000000313 0.000001312 0.000002686 0.000003464 -0.000002975 -0.000001520 -0.000002744 -0.000000211 -0.000000626 0.000001764 0.000006824 0.000004085 -0.000007839 0.000005394 -0.000000900 0.000000390 0.000005776 -0.000002225 0.000006663 -0.000001675 220.1366999999999 AuxInfo=1/0/N:13,10,16,17,11,12,6,14,15,7,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:6.3,10.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s7;s12;s1;s2;s14;s15;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278434 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:13,10,16,17,11,12,6,14,15,7,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:6.3,10.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s7;s12;s1;s2;s14;s15;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27432.inp" -scrdir="/scratch/" chk=000278434-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 000278434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000057 0.083614 0.021060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.159988e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.8522440623 214 496 214 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:13,10,16,17,11,12,6,14,15,7,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:6.3,10.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s7;s12;s1;s2;s14;s15;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781758 0.000000 2.328279 3.916342 0.000000 4.204078 2.324268 2.987242 0.000000 2.414425 2.443339 2.499387 2.489203 0.000000 2.999105 2.727360 3.341803 3.782665 1.567118 0.000000 2.850660 3.331053 3.668195 3.060093 1.563887 2.618555 0.000000 1.396617 3.613613 1.249159 2.964889 1.546737 2.486074 2.573511 0.000000 3.727460 1.394443 2.846833 1.251416 1.550576 2.601100 2.464074 2.506651 0.000000 3.577158 3.164761 3.263998 4.323444 2.625574 1.543664 4.011495 2.918551 3.240749 0.000000 3.117915 4.299602 3.837389 3.135109 2.606346 3.969369 1.518791 2.961708 3.139253 5.193296 0.000000 3.822159 3.797076 4.897404 4.132949 2.541848 2.929106 1.363520 3.747774 3.375765 4.468389 2.547628 0.000000 4.944966 5.106299 6.225846 5.261854 3.993069 4.412730 2.578437 5.069238 4.701034 5.956309 3.134055 1.512326 0.000000 1.496936 6.047347 2.758799 5.246111 3.809384 4.302133 4.296035 2.457909 4.954805 4.506419 4.272192 5.282631 6.303386 0.000000 6.118442 1.497546 4.915663 2.746214 3.830383 4.214125 4.562433 4.856419 2.453817 4.453472 5.283868 5.004772 6.138531 7.307592 0.000000 2.494164 6.763129 3.328975 5.455135 4.574758 5.438401 4.773669 3.225966 5.495083 5.781354 4.235327 5.877684 6.698561 1.531212 7.878901 0.000000 6.587253 2.490244 4.928289 3.307607 4.574910 4.882303 5.615335 5.227456 3.214541 4.645347 6.245986 6.243813 7.489052 7.561571 1.530976 8.139081 0.000000 2.738440 3.778801 3.808422 4.617815 2.164831 1.105298 2.751195 2.778660 3.515025 2.183184 4.071913 2.842924 4.181013 3.997062 5.272997 5.223688 5.985834 0.000000 4.007801 2.416639 4.261652 4.016083 2.178034 1.102659 2.885178 3.441527 2.772928 2.162428 4.356812 2.794245 4.193310 5.370373 3.817700 6.446448 4.692260 1.787840 0.000000 4.404415 3.875454 4.329496 5.339762 3.564096 2.178865 4.794276 3.946173 4.199680 1.105189 6.090296 4.998686 6.417679 5.271391 5.092650 6.647794 5.278804 2.527220 2.467342 0.000000 4.225812 2.629369 3.292686 3.919694 2.887504 2.198896 4.372888 3.249470 2.934411 1.103471 5.465625 4.926962 6.430535 5.129855 3.681902 6.259174 3.644312 3.107543 2.536164 1.786036 0.000000 3.117852 3.954848 2.775005 4.612527 2.941114 2.212738 4.344493 2.624925 3.708982 1.104591 5.317310 4.991740 6.459053 3.732520 5.212123 5.068393 5.239208 2.541866 3.100661 1.783603 1.786460 0.000000 4.105166 4.966546 4.931990 3.874562 3.545902 4.798662 2.187146 4.054777 3.948917 6.131079 1.101628 2.716751 2.739804 5.218661 5.823709 5.057864 6.926553 4.836973 5.016983 6.966422 6.403635 6.335380 0.000000 3.493299 4.034351 3.509030 2.356195 2.744103 4.279938 2.169563 2.958492 2.765910 5.303672 1.105210 3.340283 4.036075 4.517119 4.798980 4.338035 5.628057 4.619865 4.673229 6.296450 5.367625 5.406008 1.785710 0.000000 2.579717 5.071047 3.709600 3.829671 3.010023 4.273336 2.168448 2.845762 3.830229 5.384363 1.106326 3.177511 3.712291 3.488731 6.148128 3.291270 6.969833 4.175745 4.869003 6.279084 5.787117 5.295524 1.785854 1.784027 0.000000 4.174136 3.600374 5.160212 4.530842 2.708287 2.488586 2.120902 4.038906 3.540950 3.983350 3.528051 1.097332 2.200213 5.643785 4.866909 6.467998 6.085246 2.397863 2.064439 4.312386 4.486310 4.665953 3.800663 4.217345 4.106877 0.000000 5.029561 5.583969 6.302199 5.277839 4.328559 5.054217 2.775841 5.202590 4.959623 6.575293 2.746631 2.194984 1.101863 6.278624 6.532465 6.418690 7.850545 4.849830 4.983323 7.159016 7.009661 6.964644 2.034743 3.648326 3.268814 3.128862 0.000000 5.189743 5.903138 6.776508 6.186796 4.599830 4.764089 3.287603 5.557764 5.529356 6.280214 3.893947 2.164399 1.108033 6.462970 7.035423 6.943650 8.351515 4.287880 4.586572 6.610781 6.901886 6.733300 3.553715 4.898788 4.231691 2.554111 1.783714 0.000000 5.893016 5.204966 6.950060 5.590871 4.600007 4.934240 3.302873 5.848459 5.038727 6.450649 3.904303 2.167464 1.107973 7.299622 6.049878 7.710181 7.499042 4.844641 4.480952 6.846972 6.814226 7.090286 3.417056 4.644699 4.642957 2.551430 1.787910 1.776051 0.000000 2.054696 6.736495 3.749386 6.162547 4.425483 4.645932 4.770559 3.279416 5.738877 4.881091 4.867563 5.541932 6.454922 1.101789 8.082731 2.198640 8.405305 4.091793 5.689312 5.466262 5.668893 4.107557 5.717460 5.302591 4.027725 5.826876 6.487161 6.424679 7.492783 0.000000 2.123303 6.007760 2.438971 5.301805 4.038823 4.389515 4.866409 2.577785 5.009000 4.212781 4.968428 5.900804 7.067889 1.104433 7.199256 2.187430 7.236242 4.250726 5.488333 4.969622 4.730417 3.275370 5.992902 5.039922 4.322250 6.138332 7.120831 7.282323 8.003406 1.811040 0.000000 6.831403 2.055595 5.838124 3.739538 4.460114 4.568844 5.065207 5.654106 3.277211 4.847902 5.942276 5.229721 6.263140 8.097106 1.101851 8.759370 2.199753 5.582841 3.924982 5.286885 4.126805 5.747902 6.377614 5.590106 6.858541 4.925280 6.780146 7.114859 6.008115 8.789914 8.019071 0.000000 6.283554 2.122683 5.109961 2.425295 4.051526 4.768518 4.498927 5.041179 2.573059 5.216841 4.941793 5.008431 5.977219 7.469678 1.104152 7.839780 2.189037 5.763690 4.433484 5.957921 4.530661 5.889065 5.353691 4.335277 5.876969 5.088630 6.208397 6.970554 5.854919 8.298744 7.459094 1.811349 0.000000 2.795113 6.348708 2.859736 4.775399 4.396860 5.468807 4.690547 3.037842 5.026551 5.769012 4.011562 5.934333 6.814738 2.180941 7.314137 1.102700 7.490635 5.472515 6.433611 6.739829 6.059030 5.115171 4.872405 3.834823 3.227899 6.569053 6.488395 7.225679 7.749449 3.110462 2.514973 8.265738 7.195916 0.000000 2.737312 7.024381 4.021137 5.686960 4.738618 5.671953 4.569418 3.637878 5.732232 6.274032 3.851761 5.561259 6.158570 2.185487 8.163827 1.103889 8.605849 5.350653 6.599291 7.118764 6.812969 5.688093 4.494263 4.135616 2.784150 6.268341 5.762277 6.348348 7.201772 2.548718 3.106899 8.995948 8.036665 1.796828 0.000000 3.447356 7.761356 4.128473 6.443774 5.611869 6.375232 5.869731 4.197039 6.513446 6.565792 5.323462 6.947110 7.741279 2.168972 8.856347 1.105966 9.008685 6.118407 7.418083 7.378420 7.051012 5.739169 6.107406 5.398260 4.352710 7.506750 7.445772 7.923526 8.771815 2.543983 2.543685 9.757317 8.838586 1.788956 1.789560 0.000000 7.648119 3.445335 5.934699 4.106446 5.614242 5.952048 6.549645 6.278840 4.187109 5.725247 7.097250 7.132044 8.287655 8.607414 2.169647 9.110160 1.105990 7.054958 5.684946 6.303315 4.706623 6.325903 7.694487 6.413452 7.872451 6.988425 8.619130 9.194063 8.197197 9.476689 8.273915 2.547174 2.547566 8.401671 9.567261 9.968854 0.000000 6.662400 2.731140 5.051217 4.000848 4.740054 4.707249 5.946489 5.353725 3.624859 4.184479 6.760261 6.499053 7.830215 7.596327 2.184693 8.350175 1.103888 5.799158 4.508812 4.651350 3.115589 4.811966 7.512151 6.256861 7.410956 6.177199 8.305790 8.594444 7.869314 8.364387 7.176617 2.549034 3.107427 7.795033 8.886141 9.178409 1.790125 0.000000 6.125879 2.787495 4.228655 2.833101 4.375495 4.915773 5.480834 4.731519 3.020733 4.629717 5.911394 6.323263 7.599764 6.955846 2.179630 7.412225 1.102541 5.987317 4.963256 5.419828 3.659705 5.009854 6.670323 5.180617 6.529478 6.307376 7.843897 8.472651 7.743604 7.876267 6.581935 3.110368 2.515817 6.684366 7.941200 8.229757 1.790087 1.795635 0.000000 C13H22O4 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 0 220.1366999999999 AuxInfo=1/0/N:13,10,16,17,11,12,6,14,15,7,8,9,5,3,4,1,2/E:(3,4)(8,9)(11,12)(14,15)(16,17)/CRV:6.3,10.3,11.3,12.3,14.1,15.1/rA:39OOO1O1CCC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s7;s12;s1;s2;s14;s15;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5333397 0.3486570 0.2773627 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= 10731 NPrTT= 53724 LenC2= 9885 LenP2D= 31734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.35D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -807.961843675476 -807.846936888034 0.114906787442 -808.196975752727 -0.350038864693 -808.189721328667 0.007254424061 -808.375461970706 -0.185740642039 -808.432630305077 -0.057168334371 -808.433575378690 -0.000945073612 -808.433825342474 -0.000249963784 -808.433836808417 -0.000011465943 -808.433789063379 0.000047745038 -808.433786083771 0.000002979608 -808.433789798774 -0.000003715003 -808.433789765663 0.000000033111 -808.433789830651 -0.000000064988 -808.433789837063 -0.000000006411 -808.433789837176 -0.000000000113 -808.433789837305 -0.000000000129 -808.433789837322 -0.000000000017 -808.433789837 18 8.044536476738e+02 -4.561621922169e+03 1.611882240596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606954. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.77D-15 1.00D-09 XBig12= 2.07D+02 6.68D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.77D-15 1.00D-09 XBig12= 7.73D+01 2.09D+00. 117 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 1.38D-01 3.91D-02. 117 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 3.57D-05 4.21D-04. 56 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 2.74D-09 5.35D-06. 3 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 2.39D-13 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 527 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.110 -3.360 163.312 5.256 8.085 135.629 247.402 -7.097 274.443 10.081 45.665 248.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2996.800S 2018-03-25T13:36:51.000+02:00 -18.80230 -18.80174 -18.75782 -18.75438 -10.02631 -10.02509 -9.95585 -9.95394 -9.94450 -9.91422 -9.89904 -9.89617 -9.89319 -9.89024 -9.88924 -9.87838 -9.87675 -1.00732 -1.00125 -0.92906 -0.92391 -0.76594 -0.70931 -0.70013 -0.68957 -0.66184 -0.63226 -0.60089 -0.59199 -0.57298 -0.54537 -0.51403 -0.48733 -0.47175 -0.45719 -0.43605 -0.41997 -0.41907 -0.40812 -0.40202 -0.39812 -0.38669 -0.38336 -0.37039 -0.36740 -0.36259 -0.35352 -0.34976 -0.34668 -0.33967 -0.33511 -0.33229 -0.32600 -0.32586 -0.31620 -0.31496 -0.30555 -0.29820 -0.29105 -0.28523 -0.27933 -0.25499 -0.24978 -0.22901 -0.22358 -0.19976 -0.04942 -0.04475 -0.00186 0.04353 0.06491 0.08332 0.08656 0.09490 0.10193 0.10321 0.10842 0.11753 0.12253 0.13256 0.13763 0.14094 0.14570 0.14716 0.15268 0.15552 0.16067 0.16554 0.16647 0.17488 0.17620 0.17892 0.18581 0.18941 0.19238 0.19693 0.19802 0.20222 0.20666 0.21258 0.21833 0.22922 0.23662 0.24863 0.25133 0.25442 0.25671 0.26759 0.27085 0.27770 0.27961 0.28633 0.29692 0.30727 0.31012 0.31372 0.32208 0.33546 0.33914 0.34147 0.35365 0.36347 0.37117 0.37504 0.38776 0.39056 0.40784 0.42233 0.43791 0.44596 0.45401 0.45570 0.47843 0.48689 0.49422 0.50281 0.53811 0.54081 0.54773 0.55783 0.57559 0.58244 0.59686 0.60795 0.60889 0.68489 0.71832 0.74249 0.75185 0.77142 0.79877 0.80933 0.81573 0.84052 0.85719 0.86232 0.87052 0.89261 0.89895 0.91547 0.92909 0.93992 0.95096 0.96848 0.99879 1.01051 1.01809 1.03735 1.04458 1.07029 1.07226 1.08207 1.08450 1.08798 1.09458 1.09777 1.11582 1.12863 1.13480 1.14978 1.17046 1.19111 1.20476 1.22184 1.23054 1.24002 1.26730 1.29783 1.32096 1.32642 1.39153 1.41597 1.49997 1.71054 1.74757 1.78139 1.83007 22.36743 22.48516 22.49467 22.50023 22.52531 22.60668 22.61537 22.61800 22.63177 22.65864 22.66910 22.73082 22.76230 41.51613 41.53652 41.57824 41.60268 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O 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 H -0.265083 -0.271923 -0.213098 -0.235591 -0.005831 -0.423972 0.394369 0.188835 0.226371 -0.731766 -0.849340 -0.270898 -0.753873 -0.266917 -0.260090 -0.665451 -0.665916 0.232561 0.223317 0.212084 0.238807 0.228421 0.214934 0.276290 0.242851 0.220998 0.223394 0.226840 0.224224 0.222273 0.233431 0.220389 0.234455 0.256131 0.222523 0.217391 0.215205 0.222876 0.260778 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.265083 -0.271923 -0.213098 -0.235591 -0.005831 0.031906 0.394369 0.188835 0.226371 -0.052454 -0.115265 -0.049900 -0.079414 0.188787 0.194754 0.030594 0.032943 0.00000 -1.21962905e-01 5.88857185e-01 7.16441161e-01 1.68110240e+02 -3.35997825e+00 1.63311644e+02 5.25585862e+00 8.08494098e+00 1.35629390e+02 -13.7220 -6.8065 -3.9476 -0.0008 0.0003 0.0005 31.5826 37.5971 44.5555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4356 37.3588 44.5160 54.1668 67.3235 91.6966 94.9833 102.2420 113.9079 122.4061 138.2553 160.9638 169.7804 180.3383 203.8305 211.6796 221.4865 246.3417 268.4002 271.3546 295.9419 317.0575 330.5789 355.4989 364.0696 386.6697 418.8685 444.0108 488.4469 518.7184 597.6942 657.5219 692.2035 710.1776 733.1631 757.3966 802.8004 812.9517 816.2784 835.4638 838.0938 869.8638 932.5277 948.5853 979.0437 1010.9441 1014.6569 1020.6966 1038.9566 1051.3817 1061.6630 1080.4518 1090.3303 1096.3479 1097.2195 1127.4778 1150.9027 1155.4086 1158.3197 1187.5277 1199.0636 1276.1010 1279.9264 1295.5940 1325.1777 1352.2245 1355.1986 1356.3315 1390.6547 1391.3356 1392.5555 1393.5689 1402.2776 1455.0663 1455.4920 1460.7716 1461.9091 1462.6801 1464.5643 1468.0025 1472.2680 1477.6661 1480.0901 1484.8059 1485.1420 1493.0593 1609.1675 1641.1071 1680.2846 2967.4230 2982.1723 2987.5298 2992.3440 2992.5911 3014.3214 3026.2328 3029.1496 3034.2662 3061.3951 3069.8292 3082.4979 3086.0906 3086.4891 3091.3836 3092.4924 3094.1705 3098.0491 3098.9425 3117.9421 3119.0834 3124.3250 3.8769 3.5460 3.2122 2.8758 2.6670 3.5034 1.1648 3.6127 1.9299 1.8934 2.3134 2.3731 1.8776 2.3208 1.6566 1.4553 1.4282 2.4943 2.5590 3.8791 2.7023 2.5410 3.1840 3.7069 3.4428 4.6799 3.2799 3.3760 3.2143 3.5771 3.9805 3.3930 3.6695 4.9578 3.1635 2.2862 1.4312 1.3295 1.4399 3.5445 1.3743 3.4625 2.2756 1.8999 1.9218 2.7181 2.6467 2.1627 1.4958 1.5419 2.4789 2.1823 3.6586 2.1559 2.1817 3.5131 3.4362 1.6669 1.9559 2.8082 3.2093 1.1185 1.1152 1.2603 1.3946 1.2728 1.2675 1.3000 1.2231 1.2577 1.2582 1.2128 1.2164 1.0976 1.0906 1.0688 1.0474 1.0661 1.0443 1.0513 1.0494 1.0462 1.0492 1.0522 1.0509 1.0699 9.7001 9.8815 6.4372 1.0386 1.0375 1.0359 1.0361 1.0361 1.0605 1.0596 1.0592 1.0967 1.0971 1.1000 1.0990 1.0977 1.0979 1.0966 1.1030 1.1031 1.0960 1.1011 1.1055 1.1058 1.0895 0.0023 0.0029 0.0038 0.0050 0.0071 0.0174 0.0062 0.0223 0.0148 0.0167 0.0261 0.0362 0.0319 0.0445 0.0406 0.0384 0.0413 0.0892 0.1086 0.1683 0.1394 0.1505 0.2050 0.2760 0.2689 0.4123 0.3391 0.3921 0.4518 0.5671 0.8378 0.8643 1.0359 1.4732 1.0019 0.7727 0.5435 0.5177 0.5653 1.4577 0.5687 1.5436 1.1659 1.0072 1.0853 1.6367 1.6054 1.3275 0.9513 1.0042 1.6462 1.5009 2.5626 1.5268 1.5475 2.6312 2.6816 1.3111 1.5462 2.3332 2.7186 1.0731 1.0764 1.2464 1.4429 1.3712 1.3716 1.4090 1.3936 1.4344 1.4376 1.3877 1.4092 1.3692 1.3612 1.3437 1.3189 1.3438 1.3198 1.3349 1.3402 1.3459 1.3543 1.3668 1.3656 1.4052 14.7989 15.6801 10.7082 5.3886 5.4361 5.4474 5.4662 5.4672 5.6771 5.7174 5.7261 5.9489 6.0579 6.1079 6.1525 6.1596 6.1622 6.1744 6.2148 6.2226 6.1977 6.2300 6.3319 6.3383 6.2661 1.9676 0.8046 0.1202 1.5218 0.7793 0.3158 0.1653 0.0142 0.6505 0.5721 0.0913 2.0040 1.9908 0.6579 0.6710 3.2332 0.7576 1.6787 1.8041 3.2122 1.2219 12.0396 9.7665 5.8775 1.0470 2.9800 2.9569 1.4856 4.2705 12.3801 1.3849 4.4673 2.7411 5.2386 17.4727 5.5879 14.5093 4.1319 8.9134 3.0235 10.7326 2.3835 61.6071 2.1748 8.4582 19.1835 99.1261 39.3772 2.7348 11.0377 492.6572 45.7821 2.5951 2.9671 9.0115 4.9443 28.4899 27.2715 14.7523 36.3989 139.6404 2.8066 1.8517 24.6458 2.1668 0.5223 1.1703 1.5732 8.6465 6.2644 20.7718 35.1248 36.6895 18.8122 1.5141 14.9611 10.7427 4.6063 12.1878 17.2153 22.0308 5.0115 5.6896 15.0463 19.5321 12.3855 74.0175 193.2774 8.8908 44.2768 25.8357 29.0865 21.5232 17.9684 14.3784 32.1682 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