Gaussian 09 GINC-KIMIK2072 CBGUSER 000268178 EM64L-G09RevD.01 1-Mar-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 282.1861999999998 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,18,19,20,21,17,22,6,16,5,2,3,4,1/E:(10,11)(12,13)(20,21)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s1s2;s16;s17;s17;s18;s19;s5s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6453.inp" -scrdir="/scratch/" chk=000268178.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 000268178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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 1 1 2 3 4 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 15 16 17 17 18 18 19 19 20 20 21 21 6 16 16 5 5 22 7 8 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 15 38 39 17 18 19 20 40 21 41 22 42 22 43 1.4865 1.3654 1.211 1.2191 1.2194 1.4871 1.5293 1.5304 1.1147 1.534 1.1155 1.1063 1.533 1.1124 1.112 1.5349 1.107 1.112 1.5363 1.1087 1.1095 1.5387 1.1073 1.1083 1.4995 1.1101 1.117 1.501 1.1116 1.1094 1.3378 1.0915 1.091 1.4942 1.4034 1.4019 1.3957 1.096 1.396 1.0953 1.4019 1.0961 1.4019 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 6 3 3 4 1 1 1 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 15 13 13 14 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 5 5 20 1 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 4 22 22 7 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 15 38 38 14 39 39 2 17 17 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 20 21 21 117.8052 125.0869 117.4791 117.434 101.9797 109.0777 106.6428 116.3385 111.7041 110.33 111.2257 108.9589 109.9153 110.4199 110.7626 105.3841 116.0059 108.149 108.2123 109.5317 108.5753 105.896 113.2116 109.7218 109.8893 109.401 108.4601 105.889 114.7698 108.4691 109.1053 109.3071 108.7444 106.0938 113.7627 109.9 108.6572 108.9702 109.3382 105.9156 113.1864 109.3083 108.8213 109.039 110.5416 105.6652 112.6232 109.2878 109.302 110.5576 109.4381 105.3709 125.171 114.2244 120.6044 125.27 114.1538 120.5754 122.6382 110.5036 126.8567 117.9158 121.2307 120.8535 119.7723 119.6656 120.562 119.7466 119.7012 120.5522 118.9315 120.9923 120.0762 118.978 121.0015 120.0205 119.1594 119.1225 121.7181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 16 16 16 6 6 3 3 4 4 1 1 1 8 8 8 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 34 34 35 35 11 11 36 36 37 37 12 12 38 38 1 1 2 2 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 16 16 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 8 23 2 17 20 21 20 21 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 15 38 15 38 15 38 14 39 14 39 14 39 13 39 13 39 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 5 21 5 21 5 20 5 20 158.6722 -77.7346 41.4138 -1.2638 179.1537 0.0381 -179.9628 -179.9802 0.0188 -177.0444 61.0055 -54.0063 64.4087 -57.5414 -172.5532 -63.4927 174.5572 59.5454 -47.1954 -170.6578 75.0567 67.4048 -56.0575 -170.3431 -164.0238 72.5139 -41.7717 -152.9587 84.515 -31.5235 -31.8609 -154.3873 89.5742 84.4907 -38.0356 -154.0741 -73.6196 163.8315 48.6814 49.119 -73.4299 171.42 164.3203 41.7714 -73.3787 61.9101 -60.5778 -176.0477 -175.3855 62.1266 -53.3433 -60.3256 177.1865 61.7167 -54.4466 -176.1883 68.8705 67.6491 -54.0925 -169.0337 -176.9427 61.3157 -53.6255 52.4225 -70.8677 174.29 175.4206 52.1303 -62.712 -69.2423 167.4674 52.6251 125.3369 -54.7865 -112.7705 67.106 2.9731 -177.1504 -104.9195 74.7373 17.6603 -162.6829 133.2902 -47.0531 0.0034 -179.6328 -179.8658 0.498 178.0908 -1.9656 -1.4698 178.4738 179.9442 -0.0405 0.0004 -179.9843 -179.9475 0.1198 -0.0056 -179.9383 -0.0054 179.996 179.9791 -0.0195 0.0157 -179.9661 179.9478 -0.034 -179.9849 0.016 0.0137 -179.9854 179.9798 -0.0212 -0.0383 179.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 12686 LenP2D= 40037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.65D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00358 0.00504 0.00539 0.00610 0.00814 0.00901 0.01110 0.01210 0.01340 0.01583 0.01604 0.01706 0.01852 0.02058 0.02074 0.02087 0.02100 0.02105 0.02112 0.02114 0.02260 0.02658 0.03151 0.03259 0.03493 0.03638 0.03908 0.04117 0.04562 0.04714 0.04731 0.04801 0.05118 0.05199 0.05771 0.05865 0.06102 0.06353 0.07682 0.08247 0.08421 0.08516 0.08566 0.09197 0.09259 0.09388 0.09471 0.09593 0.09723 0.09922 0.12409 0.12623 0.12936 0.13241 0.13544 0.14930 0.15527 0.15954 0.15997 0.16000 0.16000 0.16019 0.17183 0.19245 0.21023 0.21415 0.21998 0.22171 0.22546 0.23576 0.24169 0.24677 0.24875 0.24991 0.25000 0.25003 0.25134 0.25748 0.27880 0.28189 0.28320 0.28770 0.29414 0.29817 0.30145 0.31235 0.31774 0.31981 0.32146 0.32223 0.32359 0.32394 0.32522 0.32584 0.32627 0.32658 0.32700 0.32751 0.32787 0.32892 0.32917 0.32996 0.33026 0.34057 0.34129 0.34133 0.34211 0.34211 0.34669 0.34863 0.35179 0.41274 0.41860 0.45223 0.45525 0.45652 0.46877 0.51755 0.58126 0.69041 0.95706 0.98751 RFO step: Lambda=-2.14270617D-07. 1 2 3 0.00213903 0.00000293 0.00000000 0.00000156 0.00000046 0.00000046 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 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 A79 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 D114 D115 D116 2.86387 2.62277 2.37547 2.43865 2.43915 2.81150 2.90758 2.92394 2.09466 2.93533 2.08252 2.09130 2.93110 2.09224 2.09123 2.92723 2.09322 2.08927 2.95167 2.09564 2.09329 2.95250 2.09535 2.09494 2.86584 2.09815 2.08414 2.86813 2.08795 2.09459 2.57694 2.08319 2.08163 2.83437 2.68156 2.68188 2.65783 2.06795 2.65975 2.06485 2.66931 2.06509 2.66886 2.06517 2.04538 2.16727 2.05801 2.05790 1.82941 1.90467 1.85503 2.06154 1.92187 1.88090 1.96888 1.90189 1.88616 1.93090 1.91706 1.85494 2.07549 1.87562 1.86110 1.90535 1.88382 1.85006 1.99215 1.91084 1.91787 1.90546 1.87575 1.85671 2.05579 1.85873 1.91255 1.88085 1.89306 1.85224 1.98889 1.92485 1.89091 1.89246 1.90266 1.85966 1.98543 1.86512 1.92442 1.89963 1.93412 1.84855 1.97808 1.91221 1.88197 1.92957 1.90671 1.85030 2.22571 2.00444 2.05301 2.21922 2.01148 2.05211 2.16591 1.95229 2.16496 2.05730 2.12836 2.09751 2.10004 2.06893 2.11421 2.09637 2.07993 2.10688 2.06676 2.12957 2.08686 2.06961 2.12857 2.08501 2.07408 2.07303 2.13608 2.63352 -1.42565 0.59832 0.00579 -3.12716 0.00591 -3.13668 -3.13543 0.00517 -3.04482 1.08667 -0.92194 1.11404 -1.03765 -3.04626 -1.05618 3.07532 1.06671 -0.92111 -3.09483 1.21086 1.16436 -1.00936 -2.98686 -2.92846 1.18100 -0.79649 -2.63322 1.50830 -0.52490 -0.49773 -2.63939 1.61059 1.54465 -0.59701 -2.63022 -1.25811 2.91239 0.91607 0.90109 -1.21160 3.07527 2.90449 0.79180 -1.20451 1.06671 -1.06627 -3.09545 -3.07188 1.07832 -0.95086 -1.06488 3.08532 1.05614 -0.89516 -2.99199 1.28991 1.20606 -0.89078 -2.89206 -3.07899 1.10737 -0.89392 0.92022 -1.24390 3.03303 3.07092 0.90680 -1.09946 -1.19428 2.92478 0.91852 2.08974 -1.04323 -2.11619 1.03402 -0.09015 3.06007 -1.84875 1.26249 0.30588 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-0.00037 -0.00024 -0.00029 -0.00017 -0.00017 -0.00033 -0.00034 -0.00033 -0.00033 0.00014 0.00010 -0.00001 -0.00004 0.00000 -0.00003 0.00030 0.00034 0.00031 0.00034 0.00048 0.00045 0.00023 0.00021 -0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00007 -0.00006 -0.00010 0.00004 0.00003 0.00006 0.00004 0.00006 0.00003 0.00010 0.00007 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 2.86403 2.62272 2.37551 2.43873 2.43922 2.81126 2.90752 2.92375 2.09464 2.93544 2.08249 2.09129 2.93110 2.09223 2.09131 2.92730 2.09319 2.08930 2.95177 2.09565 2.09327 2.95244 2.09534 2.09493 2.86579 2.09814 2.08413 2.86810 2.08789 2.09461 2.57694 2.08318 2.08163 2.83438 2.68155 2.68186 2.65782 2.06795 2.65973 2.06486 2.66932 2.06508 2.66888 2.06516 2.04533 2.16708 2.05811 2.05799 1.82983 1.90405 1.85524 2.06151 1.92202 1.88080 1.96862 1.90204 1.88618 1.93095 1.91705 1.85499 2.07547 1.87553 1.86104 1.90546 1.88387 1.85006 1.99232 1.91065 1.91787 1.90546 1.87576 1.85672 2.05590 1.85881 1.91245 1.88076 1.89304 1.85226 1.98888 1.92492 1.89094 1.89245 1.90258 1.85966 1.98551 1.86499 1.92449 1.89955 1.93411 1.84860 1.97804 1.91215 1.88209 1.92953 1.90672 1.85032 2.22569 2.00449 2.05297 2.21923 2.01146 2.05211 2.16596 1.95234 2.16485 2.05734 2.12834 2.09749 2.10006 2.06893 2.11419 2.09638 2.07993 2.10686 2.06678 2.12956 2.08684 2.06965 2.12854 2.08499 2.07412 2.07306 2.13601 2.63603 -1.42329 0.60038 0.00709 -3.12610 0.00603 -3.13655 -3.13536 0.00525 -3.04525 1.08624 -0.92252 1.11411 -1.03758 -3.04634 -1.05608 3.07541 1.06665 -0.92159 -3.09536 1.21039 1.16391 -1.00986 -2.98729 -2.92882 1.18059 -0.79684 -2.63349 1.50806 -0.52505 -0.49795 -2.63959 1.61050 1.54453 -0.59711 -2.63021 -1.25836 2.91212 0.91579 0.90079 -1.21191 3.07494 2.90429 0.79158 -1.20476 1.06729 -1.06573 -3.09496 -3.07143 1.07874 -0.95049 -1.06441 3.08575 1.05652 -0.89495 -2.99165 1.29023 1.20637 -0.89033 -2.89163 -3.07871 1.10778 -0.89352 0.91983 -1.24417 3.03270 3.07060 0.90661 -1.09970 -1.19465 2.92454 0.91823 2.08958 -1.04340 -2.11652 1.03369 -0.09047 3.05974 -1.84861 1.26259 0.30587 -2.86611 2.33563 -0.83635 -0.01155 -3.12214 3.12121 0.01063 -3.12242 0.02386 0.02756 -3.10934 -3.13625 0.00328 0.00074 3.14027 3.13409 -0.00380 -0.00271 -3.14060 0.00137 -3.14127 -3.13811 0.00243 0.00247 -3.13837 3.14031 -0.00053 3.13897 -0.00160 -0.00159 3.14102 -3.14090 -0.00033 -0.00003 3.14054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000019 0.009407 0.002139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.539412e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 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 15 16 17 17 18 18 19 19 20 20 21 21 6 16 16 5 5 22 7 8 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 15 38 39 17 18 19 20 40 21 41 22 42 22 43 1.5155 1.3879 1.257 1.2905 1.2907 1.4878 1.5386 1.5473 1.1084 1.5533 1.102 1.1067 1.5511 1.1072 1.1066 1.549 1.1077 1.1056 1.562 1.109 1.1077 1.5624 1.1088 1.1086 1.5165 1.1103 1.1029 1.5177 1.1049 1.1084 1.3637 1.1024 1.1016 1.4999 1.419 1.4192 1.4065 1.0943 1.4075 1.0927 1.4125 1.0928 1.4123 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 6 3 3 4 1 1 1 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 15 13 13 14 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 5 5 20 1 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 4 22 22 7 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 15 38 38 14 39 39 2 17 17 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 20 21 21 117.1916 124.1756 117.9155 117.9089 104.8174 109.1295 106.2853 118.1174 110.1153 107.7676 112.8087 108.9701 108.0688 110.6322 109.8392 106.2803 118.9167 107.4654 106.633 109.1686 107.9347 106.0004 114.1416 109.4833 109.886 109.1747 107.4727 106.3815 117.7881 106.4973 109.5811 107.7647 108.4646 106.1254 113.9551 110.2857 108.3412 108.4297 109.0143 106.5509 113.7568 106.8633 110.261 108.8407 110.8167 105.9143 113.3358 109.5617 107.8287 110.556 109.2463 106.0146 127.5239 114.8457 117.6286 127.1521 115.2491 117.5773 124.0973 111.8578 124.0429 117.8748 121.946 120.1786 120.3237 118.541 121.1353 120.1131 119.1713 120.7153 118.4163 122.0155 119.5681 118.5799 121.9581 119.462 118.836 118.7757 122.3882 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 16 16 16 6 6 3 3 4 4 1 1 1 8 8 8 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 34 34 35 35 11 11 36 36 37 37 12 12 38 38 1 1 2 2 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 16 16 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 8 23 2 17 20 21 20 21 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 15 38 15 38 15 38 14 39 14 39 14 39 13 39 13 39 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 5 21 5 21 5 20 5 150.8898 -81.684 34.2812 0.3317 -179.1732 0.3385 -179.7185 -179.6467 0.2963 -174.4556 62.2617 -52.8231 63.8299 -59.4528 -174.5376 -60.5146 176.2027 61.1179 -52.7756 -177.3206 69.3774 66.7128 -57.8322 -171.1342 -167.7886 67.6664 -45.6356 -150.8726 86.4193 -30.0747 -28.5179 -151.226 92.28 88.5017 -34.2064 -150.7004 -72.0844 166.8674 52.4869 51.6287 -69.4195 176.2 166.4152 45.367 -69.0135 61.118 -61.0929 -177.3561 -176.0059 61.7832 -54.4801 -61.0133 176.7758 60.5126 -51.2887 -171.4284 73.9066 69.102 -51.0377 -165.7026 -176.4129 63.4474 -51.2176 52.7249 -71.2701 173.7796 175.9509 51.9558 -62.9945 -68.4273 167.5777 52.6274 119.7335 -59.7724 -121.2489 59.2451 -5.165 175.329 -105.9256 72.3352 17.5256 -164.2137 133.8219 -47.9173 -0.6792 -178.9045 178.8148 0.5895 -178.9292 1.3409 1.5657 -178.1643 -179.6933 0.1897 0.0416 179.9246 179.5722 -0.2137 -0.1516 -179.9375 0.0764 -179.9834 -179.8035 0.1367 0.1385 -179.8171 179.9211 -0.0345 179.8516 -0.0893 -0.0901 179.969 -179.9593 -0.0184 -0.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1861999999998 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,18,19,20,21,17,22,6,16,5,2,3,4,1/E:(10,11)(12,13)(20,21)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s1s2;s16;s17;s17;s18;s19;s5s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261545 0.000000 7.207230 7.012762 0.000000 6.829309 7.322867 2.163868 0.000000 6.384430 6.531632 1.219124 1.219420 0.000000 1.486529 2.728121 8.662167 8.311908 7.865537 0.000000 2.343545 4.126453 9.345378 8.680384 8.422633 1.529284 0.000000 2.457412 3.160013 9.206841 8.926917 8.453559 1.530356 2.599500 0.000000 3.746956 5.158192 10.853349 10.213177 9.948810 2.527922 1.533970 3.141504 0.000000 2.910118 3.997026 8.961266 8.481422 8.136600 2.597917 3.259709 1.532952 3.973440 0.000000 4.875864 6.559632 11.759455 10.875202 10.765315 3.854098 2.562178 4.301725 1.534860 4.736264 0.000000 3.720191 5.296342 9.817021 9.025705 8.871143 3.296123 3.235180 2.585256 3.712447 1.536290 3.963645 0.000000 5.107854 6.947586 11.753679 10.737430 10.713477 4.254531 3.116992 4.312844 2.574219 4.243766 1.538684 3.068221 0.000000 4.741670 6.135808 11.245642 10.493212 10.316256 3.884906 3.652639 3.045178 3.481529 2.534268 3.495604 1.499455 2.522231 0.000000 5.274473 6.816058 12.028016 11.173705 11.052214 4.271219 3.606934 3.803280 2.999474 3.638918 2.529308 2.519712 1.501004 1.337782 0.000000 1.365444 1.211000 6.399277 6.412298 5.751595 2.442918 3.608435 3.113190 4.897480 3.630099 6.149438 4.758944 6.424586 5.798871 6.460966 0.000000 2.350828 2.422794 4.940706 4.939206 4.257843 3.746434 4.639286 4.393249 6.074446 4.524280 7.171703 5.534205 7.325723 6.777546 7.481666 1.494215 0.000000 3.641147 2.890492 4.130653 4.725691 3.768352 4.916777 5.943622 5.445629 7.321520 5.624843 8.497529 6.772428 8.689202 8.000431 8.770612 2.483059 1.403369 0.000000 2.700876 3.658647 4.726704 4.129493 3.768655 4.182464 4.672774 4.893957 6.198932 4.713406 7.047665 5.391552 7.053726 6.751491 7.388978 2.523927 1.401905 2.439818 0.000000 4.771751 4.284325 2.736446 3.575474 2.491692 6.149525 7.035770 6.686927 8.481381 6.678327 9.556751 7.720547 9.671381 9.045572 9.829059 3.771902 2.421250 1.395663 2.815362 0.000000 4.096734 4.837773 3.575183 2.734897 2.491164 5.577641 5.996667 6.244223 7.529963 5.928128 8.289167 6.538194 8.227623 7.958082 8.614085 3.798859 2.419937 2.814258 1.395973 2.448890 0.000000 4.933174 5.068530 2.317517 2.317214 1.487116 6.406457 7.040202 7.009008 8.554562 6.790731 9.448028 7.602228 9.451035 9.010239 9.742981 4.264528 2.770727 2.409636 2.410420 1.401925 1.401856 0.000000 2.097951 2.450705 8.898209 8.755582 8.201676 1.114671 2.200456 2.183986 2.833669 3.530787 4.327519 4.336562 5.012488 4.744751 5.026277 2.575160 3.997359 4.974457 4.683039 6.285913 6.057057 6.725652 0.000000 2.565444 4.644631 9.212509 8.346229 8.211885 2.166025 1.115544 2.837143 2.188968 2.928683 2.639904 2.528344 2.643597 3.181086 3.220990 3.926322 4.726462 6.104129 4.486718 7.072940 5.729991 6.897080 3.109531 0.000000 2.514624 4.298510 9.025374 8.317879 8.093446 2.171413 1.106250 3.531900 2.186317 4.194497 3.030834 4.194742 3.800497 4.705222 4.556324 3.683134 4.528578 5.809627 4.465626 6.817484 5.711059 6.758087 2.537136 1.767200 0.000000 3.406471 4.050988 10.311013 10.001481 9.549771 2.154032 2.812060 1.112366 2.762925 2.174281 3.850155 2.761448 3.914876 2.623693 3.199588 4.131463 5.465275 6.511198 5.943789 7.775814 7.305561 8.103112 2.583036 3.137000 3.841726 0.000000 2.812733 2.635267 9.004678 8.983917 8.377043 2.154570 3.519012 1.111971 4.053621 2.161579 5.323781 3.506176 5.404961 3.958935 4.800675 2.959420 4.283102 5.098338 5.058717 6.397959 6.366362 6.924796 2.385864 3.866468 4.319390 1.775219 0.000000 4.186589 5.312904 11.167212 10.630221 10.312534 2.981865 2.173597 3.812947 1.106985 4.873691 2.170253 4.780736 3.516818 4.532301 3.995595 5.187243 6.403153 7.565109 6.638136 8.753685 7.963221 8.911099 2.878865 3.068964 2.397176 3.429104 4.547557 0.000000 3.991210 5.093333 11.196473 10.677819 10.341886 2.581697 2.179513 2.654948 1.112013 3.584281 2.161771 3.457352 2.812461 2.957417 2.641839 5.016072 6.314577 7.495695 6.589463 8.726354 7.958566 8.911188 2.849809 2.732586 3.069124 1.944655 3.493783 1.770879 0.000000 3.833424 4.468542 9.379220 9.029185 8.633592 3.507798 4.300799 2.157745 4.846367 1.108659 5.587929 2.171541 4.997379 2.848485 4.116159 4.297102 5.155431 6.084787 5.456363 7.121182 6.590317 7.326059 4.291874 4.011082 5.263777 2.581833 2.360904 5.723176 4.268546 0.000000 2.474038 3.649310 7.895384 7.393894 7.057859 2.770690 3.500623 2.166611 4.553004 1.109470 5.336974 2.164847 4.874883 3.473035 4.513966 3.051225 3.655046 4.756598 3.740586 5.704613 4.886400 5.741466 3.721333 3.084063 4.225811 3.084698 2.577164 5.399011 4.372502 1.772568 0.000000 5.091830 6.913213 11.642981 10.645807 10.614229 4.296703 2.821592 5.021684 2.176882 5.418891 1.107277 4.631879 2.168250 4.398643 3.469754 6.385886 7.263213 8.604397 7.000357 9.574552 8.157747 9.360828 4.740671 2.853638 2.890343 4.737755 6.042236 2.520658 3.084714 6.364643 5.848120 0.000000 5.814112 7.310522 12.800177 11.962485 11.826830 4.652631 3.501995 4.980348 2.161607 5.524193 1.108315 4.765670 2.173785 3.999777 2.855162 7.028264 8.137785 9.428783 8.096001 10.537547 9.359380 10.489852 4.965612 3.709577 3.951979 4.326160 5.931044 2.445065 2.487981 6.266009 6.239043 1.768467 0.000000 4.461195 6.017553 9.855363 8.959976 8.892980 4.283838 4.234614 3.524939 4.773876 2.172625 4.855338 1.110094 3.736774 2.136973 3.180192 5.405459 5.963741 7.152545 5.672290 7.963219 6.660227 7.731251 5.347435 3.393139 5.111852 3.771055 4.308613 5.855665 4.543478 2.461510 2.500355 5.450901 5.648312 0.000000 3.338030 5.269000 9.476629 8.535780 8.462557 3.062526 2.597989 2.905240 3.285645 2.171439 3.413071 1.117007 2.609170 2.161359 2.662990 4.555868 5.230275 6.566771 4.902110 7.457797 6.037881 7.214076 4.148625 1.647108 3.403099 3.183175 3.932179 4.343715 3.379304 3.083313 2.445595 3.864645 4.372331 1.774722 0.000000 4.578394 6.609258 10.864064 9.748533 9.789527 4.029758 2.876073 4.200900 2.912080 3.893160 2.175565 2.657749 1.111583 2.684339 2.158798 5.922926 6.645233 8.033678 6.215685 8.915185 7.312957 8.583373 4.931859 2.065148 3.464467 4.091006 5.311067 3.905558 3.311689 4.750831 4.304391 2.445878 3.082622 3.203063 1.892603 0.000000 6.155805 8.045638 12.620938 11.482213 11.543715 5.350619 4.142219 5.406771 3.516594 5.246508 2.174115 3.942964 1.109388 3.292123 2.142911 7.489700 8.328787 9.707977 7.957564 10.639477 9.064368 10.335994 6.088051 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0.000000 2.392909 2.437372 5.019054 5.017733 4.282929 3.804097 4.745826 4.489391 6.181333 4.805923 7.335777 5.884205 7.553947 7.064176 7.715774 1.499886 0.000000 3.694121 2.875099 4.180550 4.803669 3.780182 4.974747 6.043790 5.536832 7.409213 5.910175 8.647166 7.123676 8.915063 8.288262 9.001007 2.500696 1.419022 0.000000 2.768959 3.711034 4.806176 4.180287 3.781786 4.282269 4.850607 5.033009 6.389733 5.034440 7.306828 5.810178 7.377445 7.113775 7.711999 2.552715 1.419191 2.460174 0.000000 4.843802 4.280994 2.774924 3.653155 2.497184 6.230649 7.175486 6.800925 8.609943 6.997113 9.760106 8.122508 9.961516 9.388308 10.119024 3.802904 2.450929 1.406462 2.842575 0.000000 4.176428 4.884926 3.652224 2.773502 2.496204 5.689520 6.197213 6.395442 7.744397 6.271165 8.587442 6.992473 8.604163 8.363906 8.985061 3.836865 2.449369 2.838691 1.407480 2.475286 0.000000 5.006808 5.084367 2.382551 2.382686 1.487780 6.501579 7.213643 7.140986 8.729800 7.127130 9.708215 8.040732 9.798987 9.397033 10.086913 4.294372 2.795150 2.421616 2.424343 1.412539 1.412301 0.000000 2.113648 2.437029 8.978655 8.859158 8.244387 1.108447 2.183822 2.160899 2.833165 3.564412 4.341283 4.433375 5.020576 4.781758 5.029425 2.557300 4.001853 4.971287 4.738443 6.305169 6.121889 6.765098 0.000000 2.651405 4.762333 9.537187 8.668528 8.486838 2.164303 1.102024 2.898102 2.198540 3.076261 2.670455 2.775071 2.703664 3.322691 3.303154 4.028704 4.898655 6.279400 4.732214 7.296397 6.007863 7.154799 3.086056 0.000000 2.557512 4.277257 9.212054 8.523771 8.239725 2.155994 1.106667 3.556040 2.191864 4.311189 3.093679 4.416536 3.886580 4.828667 4.637096 3.672695 4.580297 5.853481 4.600763 6.906064 5.874362 6.888311 2.500777 1.767187 0.000000 3.439895 4.090222 10.464603 10.200795 9.676444 2.155968 2.866239 1.107163 2.867835 2.181598 3.968605 2.862407 4.031074 2.747461 3.318723 4.163779 5.529941 6.552033 6.084720 7.849976 7.462558 8.220091 2.510205 3.221709 3.869165 0.000000 2.770876 2.713742 9.052550 9.049382 8.385809 2.144521 3.537384 1.106634 4.132399 2.165079 5.406679 3.565227 5.480118 4.060806 4.889940 2.959155 4.274539 5.089101 5.079541 6.399669 6.392642 6.933753 2.350200 3.898221 4.298099 1.768021 0.000000 4.269887 5.310872 11.310770 10.814455 10.427760 3.043601 2.188028 3.910234 1.107685 4.991435 2.180268 4.972074 3.549922 4.644457 4.058049 5.208091 6.457055 7.591998 6.773076 8.813353 8.113808 9.016723 2.908127 3.063203 2.378750 3.533736 4.640036 0.000000 4.086343 5.158031 11.418413 10.938661 10.533170 2.630633 2.191667 2.757274 1.105594 3.687469 2.156439 3.620530 2.831675 3.063966 2.694338 5.088890 6.429452 7.588954 6.785882 8.858031 8.176392 9.089219 2.832730 2.757099 3.060236 2.072648 3.604067 1.772029 0.000000 3.964947 4.733573 9.813595 9.470194 9.024616 3.550164 4.384626 2.147678 4.919557 1.108964 5.666346 2.174052 5.072712 2.881420 4.154778 4.530362 5.452632 6.392687 5.799085 7.472167 6.969092 7.701498 4.281566 4.152698 5.352589 2.532441 2.352835 5.796485 4.329730 0.000000 2.683833 4.003870 8.347392 7.818082 7.456220 2.886788 3.662609 2.187354 4.703877 1.107723 5.479686 2.182370 4.979190 3.508693 4.567898 3.376241 4.031044 5.135387 4.132480 6.106471 5.286414 6.145274 3.820704 3.269146 4.409460 3.096137 2.555816 5.562488 4.501710 1.771784 0.000000 5.223911 7.002991 11.983746 11.009777 10.916035 4.361066 2.874729 5.113627 2.195430 5.540018 1.108813 4.822986 2.183100 4.487015 3.506320 6.489958 7.436431 8.767796 7.265980 9.793425 8.466297 9.635051 4.782674 2.875575 2.983758 4.856891 6.123771 2.534716 3.084807 6.461381 6.015515 0.000000 5.924576 7.365088 13.089835 12.298589 12.087525 4.700747 3.537418 5.059552 2.170072 5.609768 1.108597 4.915006 2.190595 4.068757 2.888099 7.105460 8.277565 9.545899 8.337564 10.707883 9.639377 10.724269 4.971230 3.737653 4.004563 4.436004 6.015343 2.457212 2.469634 6.314427 6.359754 1.777297 0.000000 4.711447 6.330981 10.488821 9.618792 9.490318 4.420444 4.478962 3.562676 4.991740 2.163011 5.097626 1.110291 3.961663 2.149454 3.282332 5.720909 6.388651 7.576652 6.199933 8.462175 7.248563 8.294288 5.439548 3.719444 5.406204 3.817446 4.305482 6.071439 4.703660 2.402528 2.495902 5.730722 5.847488 0.000000 3.626373 5.625305 9.974048 9.009565 8.906351 3.296057 2.933551 3.046169 3.606720 2.202078 3.700114 1.102879 2.789963 2.169104 2.741193 4.882763 5.608555 6.945075 5.333299 7.873452 6.487483 7.651081 4.371037 2.023814 3.770474 3.366133 4.036196 4.672725 3.650073 3.084159 2.465427 4.165593 4.628329 1.766526 0.000000 4.729068 6.797624 11.351337 10.242703 10.228866 4.081668 2.939344 4.277770 2.949829 3.999571 2.194966 2.820149 1.104894 2.748816 2.168404 6.104633 6.919566 8.315238 6.582054 9.265221 7.737547 8.987055 4.956779 2.143851 3.573069 4.203815 5.381328 3.939201 3.338518 4.862001 4.435642 2.460121 3.094197 3.494280 2.085560 0.000000 6.292540 8.190804 13.092775 11.982187 11.974629 5.393791 4.190331 5.480319 3.534345 5.334305 2.174882 4.072533 1.108412 3.343288 2.154344 7.640857 8.573521 9.951986 8.307517 10.957817 9.479875 10.722320 6.091910 3.692905 4.787838 5.080801 6.570954 4.339026 3.786743 6.022391 5.968892 2.506956 2.447502 4.656244 3.647152 1.767796 0.000000 5.568609 6.731035 12.239470 11.630982 11.330429 4.586737 4.632681 3.457687 4.363022 2.900216 4.462424 2.218110 3.545722 1.102376 2.114012 6.529033 7.624694 8.751567 7.799754 9.883041 9.046776 9.990761 5.287105 4.318480 5.730516 2.928535 4.176028 5.336152 3.618387 2.775298 3.912776 5.442742 4.770096 2.548996 3.121514 3.831543 4.200877 0.000000 6.319982 7.712941 13.453867 12.683425 12.463504 5.105898 4.493044 4.582978 3.575914 4.533192 2.996193 3.545896 2.223345 2.112770 1.101551 7.477616 8.653978 9.901219 8.733900 11.067883 10.031261 11.101292 5.666730 4.288126 5.440743 3.818286 5.508709 4.412933 3.051794 4.831582 5.499236 3.985199 2.890238 4.156025 3.827942 3.112871 2.495345 2.384853 0.000000 4.029214 2.526169 4.860403 5.785805 4.676639 5.076138 6.300129 5.535980 7.531714 6.097863 8.881431 7.438527 9.234926 8.484254 9.210376 2.668150 2.166798 1.094314 3.440735 2.183411 3.932602 3.426573 4.874069 6.678634 6.171229 6.471453 4.911138 7.632947 7.602463 6.468994 5.457357 9.088146 9.699210 7.947597 7.381189 8.745520 10.306374 8.850032 10.033464 0.000000 2.404110 4.017927 5.782302 4.851171 4.671329 3.819356 4.113659 4.624755 5.666563 4.518352 6.433953 5.053772 6.429419 6.347204 6.860913 2.763835 2.172495 3.443639 1.092671 3.935053 2.178526 3.424417 4.459631 3.836396 3.889980 5.623569 4.904933 6.140602 6.134759 5.405398 3.674213 6.352476 7.497858 5.466567 4.443967 5.582259 7.316242 7.123990 7.909887 4.330167 0.000000 5.831763 4.964671 2.428902 3.973801 2.692568 7.159871 8.171544 7.674972 9.568751 7.910569 10.768226 9.103268 11.000379 10.352121 11.113469 4.690794 3.454124 2.191346 3.934915 1.092798 3.453642 2.170920 7.143545 8.341123 7.899060 8.703693 7.170730 9.724459 9.778037 8.303444 7.037751 10.818156 11.691034 9.424910 8.907447 10.327977 12.010199 10.792936 12.039464 2.551655 5.027518 0.000000 4.845380 5.861300 3.970330 2.424537 2.689208 6.323210 6.623984 7.039619 8.172425 6.762522 8.848336 7.278761 8.769067 8.680251 9.251895 4.740000 3.452864 3.931034 2.191708 3.452958 1.092840 2.169595 6.859800 6.290121 6.269946 8.086438 7.161340 8.593232 8.677424 7.500099 5.760858 8.637547 9.931076 7.447332 6.671165 7.822765 9.558636 9.423213 10.328396 5.025138 2.544055 4.335269 0.000000 0.6534021 0.0988976 0.0960287 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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 15225 NPrTT= 77553 LenC2= 12502 LenP2D= 39291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.08D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1014.07955852610 -1014.18178573156 -0.102227205453 -1011.77857206771 2.403213663841 -1014.42707592928 -2.648503861563 -1014.59402746242 -0.166951533140 -1014.63213693285 -0.038109470434 -1014.63517564379 -0.003038710942 -1014.64008886566 -0.004913221868 -1014.64057618706 -0.000487321401 -1014.64062268618 -0.000046499119 -1014.64063150633 -0.000008820148 -1014.64063832636 -0.000006820030 -1014.64085265306 -0.000214326705 -1014.64085510296 -0.000002449893 -1014.64085593255 -0.000000829595 -1014.64085634103 -0.000000408480 -1014.64085807951 -0.000001738479 -1014.64085814311 -0.000000063595 -1014.64085814662 -0.000000003511 -1014.64085814697 -0.000000000356 -1014.64085814703 -0.000000000060 -1014.64085814704 -0.000000000004 -1014.64085815 22 1.010923579829e+03 -5.886345128560e+03 2.100976016807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. 2.02682422e+00 -6.87865401e-02 -1.05843282e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 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 0.001295794 0.012027935 -0.010432060 0.002286495 -0.053630738 0.044374743 -0.076092719 -0.044386085 0.039690904 -0.001030752 0.075254946 -0.060340433 0.064270202 -0.025694506 0.017175620 -0.002170128 -0.002833527 -0.008661377 0.002040289 0.004478632 -0.003101028 0.004120603 -0.009730387 0.012727742 0.005302345 -0.005340175 0.001876449 -0.008441376 0.003522523 0.004940750 0.007593049 -0.006589005 -0.007921296 -0.006501117 0.010560080 -0.010658219 -0.004425852 0.010349395 -0.007834790 -0.011774803 0.004526220 0.012678466 0.015795370 0.000378898 -0.012925147 -0.012453190 0.039593205 -0.032513215 0.008427925 -0.007654196 0.005535900 -0.002017674 -0.007196055 0.006100375 0.006867704 0.007396900 -0.006332889 -0.012611247 -0.005122672 0.004770516 -0.002752146 0.010619452 -0.008379098 0.006027696 -0.002505607 0.001660776 0.002734135 0.004167219 0.000574157 -0.000332445 -0.012543938 -0.000882797 -0.000395315 -0.002453067 0.001188276 -0.004144332 0.000431061 0.000726731 0.001206746 0.001102898 -0.003619507 0.000137269 -0.000637723 -0.000658443 -0.000146054 0.000744495 -0.005039292 0.000917469 -0.000473096 -0.000187358 0.001184477 0.000495798 0.001752438 -0.000350229 0.000209903 -0.001312508 0.000713403 -0.000067671 0.000271264 -0.001441629 -0.000244508 0.001766478 0.001693066 0.005865544 0.012491981 0.005064952 -0.000925293 -0.000043923 0.000151493 -0.001557360 -0.000300281 0.004543777 -0.000648755 0.005779602 0.005436197 -0.001344911 0.004997062 0.001374513 0.000970332 -0.000841285 -0.001618475 -0.001438304 0.001113335 0.000769625 0.001765169 -0.001466503 -0.001255113 -0.001443024 0.001257882 0.076092719 0.016469325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.66659334971 -1014.66667431883 -0.000080969121 -1014.66667371291 0.000000605914 -1014.66667465595 -0.000000943036 -1014.66667496047 -0.000000304518 -1014.66667499447 -0.000000033998 -1014.66667499890 -0.000000004437 -1014.66667500017 -0.000000001266 -1014.66667500022 -0.000000000045 -1014.66667500020 0.000000000013 -1014.66667500 10 1.009706197954e+03 -5.810222909267e+03 2.063761677513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816524 -18.808564 -18.808501 -18.773077 -14.218935 -10.044470 -9.988775 -9.968264 -9.958115 -9.948805 -9.948476 -9.945486 -9.944197 -9.903053 -9.902863 -9.902695 -9.902682 -9.902550 -9.902331 -9.901765 -9.901647 -9.899811 -1.117857 -1.018206 -0.962697 -0.941642 -0.829382 -0.763172 -0.752199 -0.725654 -0.721141 -0.717387 -0.674667 -0.656767 -0.651351 -0.602109 -0.588726 -0.581246 -0.561204 -0.540814 -0.522192 -0.511144 -0.495846 -0.480632 -0.476507 -0.469739 -0.460469 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0.95487 0.95594 0.15736 0.16027 0.21624 1.17454 0.81393 0.74778 0.59472 0.66097 0.94589 0.90607 -0.00281 0.11427 0.05274 1.17426 0.81415 0.72252 0.65008 0.87200 0.92503 0.87488 0.07227 0.17860 0.16042 1.17427 0.81417 0.72144 0.65887 0.92806 0.87547 0.86621 0.17808 0.08131 0.12604 1.17429 0.81423 0.72155 0.64123 0.84571 0.89232 0.91947 0.07390 0.15649 0.14674 1.17432 0.81426 0.72418 0.63307 0.89742 0.84547 0.90228 0.16980 0.06038 0.15786 1.17434 0.81424 0.72555 0.62942 0.89696 0.84793 0.89482 0.16168 0.07884 0.17426 1.17427 0.81420 0.72342 0.66400 0.85967 0.89218 0.91783 0.09098 0.14946 0.17859 1.17428 0.81422 0.72409 0.65637 0.92466 0.87317 0.87030 0.20213 0.11989 0.11610 1.17448 0.81412 0.75463 0.49145 0.88339 0.76282 0.92631 -0.01439 0.24736 0.11903 1.17448 0.81412 0.75431 0.49305 0.91404 0.76585 0.89234 0.13980 0.25520 -0.03070 1.17458 0.81387 0.80372 0.22508 0.87672 0.80710 0.77401 0.06309 0.12065 0.13850 1.17438 0.81384 0.75725 0.49287 0.89996 0.86747 0.82948 -0.07014 -0.05027 0.05480 1.17440 0.81400 0.75465 0.57472 0.90955 0.87770 0.81968 0.01182 0.18606 0.19758 1.17439 0.81398 0.75394 0.58097 0.94912 0.85180 0.80639 0.10288 0.12010 0.16083 1.17438 0.81403 0.75496 0.56804 0.96134 0.84801 0.80635 0.13995 0.12452 0.16169 1.17438 0.81403 0.75512 0.55962 0.90967 0.88046 0.82534 0.04735 0.18422 0.19537 1.17443 0.81398 0.77221 0.35960 0.79943 0.89287 0.87021 -0.09003 -0.04059 0.06059 0.51317 0.24535 0.51744 0.27068 0.51326 0.26487 0.51128 0.26891 0.51212 0.25239 0.51498 0.27811 0.51517 0.27490 0.51390 0.29080 0.51263 0.27056 0.51408 0.27922 0.51421 0.28396 0.51094 0.28203 0.51847 0.28061 0.51640 0.28090 0.51184 0.28199 0.51575 0.27536 0.51621 0.27140 0.50799 0.20934 0.50985 0.20913 0.50590 0.20324 0.50608 0.20490 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O N 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 -0.304377 -0.245419 -0.201079 -0.202479 0.027459 -0.008096 -0.444201 -0.423921 -0.385925 -0.379038 -0.398048 -0.464611 -0.475218 -0.159204 -0.172477 0.202675 0.230366 -0.320153 -0.314403 -0.353250 -0.345552 0.387297 0.241483 0.211881 0.221876 0.219808 0.235492 0.206911 0.209922 0.195295 0.216803 0.206705 0.201831 0.207034 0.200922 0.202698 0.206164 0.208884 0.212382 0.282662 0.281021 0.290859 0.289023 0.00000 2.27723837e+00 -7.04564052e-03 1.91449542e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7882 -0.0179 0.0487 5.7884 -159.5811 -135.4061 -128.8515 5.7544 -8.8791 3.5623 -18.3015 5.8735 12.4280 5.7544 -8.8791 3.5623 324.7422 3.5019 13.8308 -16.8356 -76.1226 56.0923 7.7739 4.5126 -2.6766 -6.9182 -14425.7398 -1328.8655 -1094.0503 -48.7482 -692.2924 -343.2361 69.4646 -247.7238 62.0426 -2335.1674 -2221.4514 -403.3535 68.2486 -133.9937 -65.4051 0 -1014.666675 4.898E-9 2.813E-5 -13.6067384,4.3667916,9.2399468,4.2782541,-6.6013884,2.6484571 C01 [X(C17H21N1O4)] 2.2772384 -0.0070456 0.019145 @ -0.000051321 0.000065502 0.000101877 -0.000008134 -0.000030253 0.000041075 -0.000059695 0.000010576 0.000004389 -0.000048740 0.000043565 -0.000012129 0.000121469 -0.000046152 0.000030135 0.000090016 -0.000086872 -0.000100402 -0.000018706 0.000037862 0.000001886 -0.000067345 0.000004170 -0.000064694 0.000015583 -0.000004864 0.000016353 -0.000029650 -0.000010545 0.000012732 0.000008018 0.000009796 -0.000008469 0.000022339 -0.000020215 -0.000018111 0.000009316 0.000012229 -0.000012921 -0.000011530 0.000012787 0.000006640 -0.000016532 -0.000001287 0.000001002 0.000015539 0.000044984 -0.000049913 -0.000010829 -0.000016473 -0.000007228 0.000010424 0.000007017 -0.000007584 -0.000004947 -0.000013922 0.000013792 -0.000010089 0.000002973 -0.000001282 0.000001643 0.000001797 0.000007863 -0.000022945 0.000005805 0.000003916 0.000026848 0.000009185 0.000014114 -0.000000755 -0.000014059 -0.000009033 -0.000000375 0.000002606 0.000002468 -0.000001583 -0.000020031 -0.000029950 -0.000020917 -0.000028680 0.000010271 -0.000015386 0.000019119 -0.000007514 0.000003632 -0.000000465 0.000010636 0.000004590 -0.000002776 0.000008047 0.000008554 -0.000020524 -0.000001068 0.000001410 0.000020323 -0.000001039 -0.000003106 0.000021776 -0.000007670 0.000009842 -0.000014075 0.000025325 0.000007755 0.000003651 0.000007788 0.000018448 -0.000010964 0.000009562 0.000004744 0.000015133 0.000007207 0.000012812 0.000001419 -0.000003565 -0.000001080 -0.000017494 -0.000000653 -0.000001507 -0.000005365 -0.000008871 0.000001615 0.000009731 0.000005958 0.000007378 0.000000142 -0.000003597 0.000003196 0.000002866 0.000012658 282.1861999999998 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,18,19,20,21,17,22,6,16,5,2,3,4,1/E:(10,11)(12,13)(20,21)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s1s2;s16;s17;s17;s18;s19;s5s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000268178 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,18,19,20,21,17,22,6,16,5,2,3,4,1/E:(10,11)(12,13)(20,21)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s1s2;s16;s17;s17;s18;s19;s5s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7666.inp" -scrdir="/scratch/" chk=000268178-Freq.chk nprocshared=4 mem=3GB #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 000268178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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| 0.000402 0.000086 0.085143 0.026142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.152353e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.0883352088 262 612 262 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,18,19,20,21,17,22,6,16,5,2,3,4,1/E:(10,11)(12,13)(20,21)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s1s2;s16;s17;s17;s18;s19;s5s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337215 0.000000 7.337691 7.052451 0.000000 6.948618 7.404380 2.280937 0.000000 6.460002 6.543984 1.290480 1.290740 0.000000 1.515495 2.802027 8.807595 8.462503 7.964620 0.000000 2.420071 4.185476 9.574762 8.921154 8.608487 1.538623 0.000000 2.495533 3.287470 9.384002 9.118528 8.589770 1.547284 2.646769 0.000000 3.842550 5.205449 11.076879 10.469424 10.138744 2.575478 1.553309 3.228886 0.000000 3.057358 4.268536 9.352713 8.868320 8.480458 2.668489 3.370909 1.551070 4.085233 0.000000 4.996584 6.644370 12.080745 11.228205 11.051045 3.906290 2.603922 4.388358 1.549023 4.842906 0.000000 3.937298 5.596429 10.319862 9.529438 9.327992 3.428948 3.433457 2.665421 3.902008 1.561957 4.141907 0.000000 5.239432 7.094083 12.177673 11.183173 11.095679 4.299106 3.168239 4.386385 2.608805 4.327631 1.562399 3.204030 0.000000 4.905806 6.372462 11.701569 10.964169 10.729277 3.968424 3.760933 3.132751 3.591013 2.578397 3.585784 1.516537 2.581286 0.000000 5.405023 6.984268 12.442889 11.613833 11.427180 4.320368 3.667136 3.875673 3.058552 3.688620 2.573577 2.584320 1.517747 1.363660 0.000000 1.387911 1.257043 6.478424 6.496047 5.782070 2.478986 3.662405 3.193349 4.956610 3.864810 6.247348 5.037809 6.570645 6.015957 6.621202 0.000000 2.392909 2.437372 5.019055 5.017733 4.282929 3.804097 4.745825 4.489390 6.181333 4.805923 7.335776 5.884205 7.553946 7.064176 7.715774 1.499885 0.000000 3.694121 2.875099 4.180550 4.803669 3.780182 4.974747 6.043790 5.536832 7.409213 5.910175 8.647166 7.123677 8.915063 8.288263 9.001007 2.500696 1.419022 0.000000 2.768958 3.711034 4.806177 4.180288 3.781786 4.282268 4.850606 5.033009 6.389732 5.034439 7.306827 5.810178 7.377445 7.113775 7.711998 2.552715 1.419191 2.460174 0.000000 4.843802 4.280994 2.774924 3.653155 2.497184 6.230649 7.175486 6.800925 8.609942 6.997112 9.760105 8.122508 9.961516 9.388307 10.119024 3.802903 2.450929 1.406462 2.842575 0.000000 4.176429 4.884926 3.652225 2.773503 2.496205 5.689520 6.197213 6.395442 7.744396 6.271165 8.587441 6.992473 8.604163 8.363906 8.985061 3.836865 2.449370 2.838691 1.407481 2.475285 0.000000 5.006807 5.084367 2.382552 2.382687 1.487781 6.501578 7.213642 7.140985 8.729799 7.127129 9.708214 8.040731 9.798986 9.397033 10.086912 4.294372 2.795150 2.421616 2.424343 1.412538 1.412301 0.000000 2.113647 2.437029 8.978655 8.859158 8.244387 1.108447 2.183822 2.160898 2.833165 3.564412 4.341283 4.433375 5.020576 4.781758 5.029425 2.557300 4.001852 4.971287 4.738442 6.305169 6.121888 6.765097 0.000000 2.651406 4.762333 9.537188 8.668529 8.486838 2.164302 1.102024 2.898102 2.198540 3.076261 2.670455 2.775071 2.703664 3.322690 3.303153 4.028705 4.898655 6.279400 4.732214 7.296397 6.007863 7.154799 3.086056 0.000000 2.557512 4.277257 9.212055 8.523771 8.239726 2.155994 1.106666 3.556039 2.191863 4.311189 3.093679 4.416536 3.886580 4.828667 4.637096 3.672696 4.580297 5.853481 4.600763 6.906064 5.874362 6.888311 2.500777 1.767187 0.000000 3.439895 4.090222 10.464604 10.200796 9.676444 2.155969 2.866240 1.107163 2.867835 2.181598 3.968605 2.862407 4.031075 2.747461 3.318723 4.163779 5.529941 6.552033 6.084719 7.849976 7.462558 8.220090 2.510205 3.221709 3.869165 0.000000 2.770876 2.713742 9.052551 9.049383 8.385809 2.144521 3.537384 1.106634 4.132399 2.165079 5.406679 3.565227 5.480118 4.060806 4.889940 2.959155 4.274539 5.089102 5.079541 6.399670 6.392642 6.933753 2.350200 3.898221 4.298099 1.768021 0.000000 4.269887 5.310872 11.310770 10.814455 10.427760 3.043601 2.188028 3.910233 1.107685 4.991435 2.180267 4.972074 3.549922 4.644456 4.058049 5.208091 6.457054 7.591998 6.773076 8.813353 8.113808 9.016723 2.908127 3.063203 2.378750 3.533736 4.640036 0.000000 4.086343 5.158032 11.418413 10.938662 10.533171 2.630633 2.191667 2.757273 1.105595 3.687469 2.156439 3.620530 2.831675 3.063966 2.694339 5.088891 6.429452 7.588954 6.785881 8.858031 8.176392 9.089219 2.832730 2.757099 3.060236 2.072648 3.604067 1.772029 0.000000 3.964947 4.733573 9.813596 9.470195 9.024616 3.550165 4.384627 2.147678 4.919557 1.108964 5.666346 2.174052 5.072713 2.881420 4.154778 4.530363 5.452632 6.392688 5.799085 7.472167 6.969093 7.701498 4.281566 4.152699 5.352590 2.532441 2.352834 5.796484 4.329730 0.000000 2.683833 4.003870 8.347392 7.818083 7.456220 2.886789 3.662610 2.187355 4.703878 1.107723 5.479686 2.182371 4.979191 3.508694 4.567898 3.376241 4.031044 5.135387 4.132480 6.106471 5.286414 6.145273 3.820704 3.269147 4.409461 3.096138 2.555816 5.562488 4.501711 1.771784 0.000000 5.223911 7.002992 11.983747 11.009777 10.916036 4.361066 2.874729 5.113627 2.195430 5.540019 1.108813 4.822986 2.183100 4.487015 3.506321 6.489959 7.436431 8.767796 7.265980 9.793424 8.466298 9.635051 4.782674 2.875575 2.983758 4.856892 6.123771 2.534715 3.084808 6.461382 6.015517 0.000000 5.924577 7.365089 13.089836 12.298590 12.087526 4.700748 3.537419 5.059552 2.170072 5.609768 1.108598 4.915007 2.190596 4.068757 2.888099 7.105461 8.277565 9.545900 8.337564 10.707883 9.639378 10.724269 4.971231 3.737653 4.004563 4.436005 6.015343 2.457212 2.469634 6.314427 6.359755 1.777298 0.000000 4.711447 6.330981 10.488822 9.618793 9.490318 4.420444 4.478962 3.562676 4.991740 2.163011 5.097626 1.110291 3.961662 2.149454 3.282331 5.720910 6.388651 7.576653 6.199933 8.462175 7.248564 8.294288 5.439548 3.719444 5.406204 3.817446 4.305482 6.071439 4.703660 2.402528 2.495902 5.730722 5.847488 0.000000 3.626372 5.625305 9.974048 9.009565 8.906351 3.296056 2.933551 3.046169 3.606720 2.202078 3.700114 1.102880 2.789963 2.169104 2.741193 4.882762 5.608555 6.945075 5.333299 7.873451 6.487482 7.651080 4.371036 2.023813 3.770473 3.366133 4.036196 4.672725 3.650074 3.084160 2.465428 4.165593 4.628330 1.766526 0.000000 4.729069 6.797624 11.351337 10.242704 10.228866 4.081668 2.939344 4.277770 2.949829 3.999572 2.194966 2.820149 1.104894 2.748816 2.168404 6.104634 6.919566 8.315239 6.582054 9.265220 7.737547 8.987054 4.956779 2.143851 3.573069 4.203815 5.381327 3.939201 3.338519 4.862001 4.435642 2.460122 3.094197 3.494280 2.085560 0.000000 6.292541 8.190805 13.092776 11.982188 11.974630 5.393791 4.190332 5.480319 3.534345 5.334306 2.174882 4.072534 1.108412 3.343288 2.154345 7.640858 8.573521 9.951987 8.307517 10.957817 9.479875 10.722320 6.091910 3.692905 4.787838 5.080802 6.570954 4.339026 3.786744 6.022392 5.968893 2.506956 2.447502 4.656244 3.647152 1.767796 0.000000 5.568609 6.731035 12.239471 11.630982 11.330429 4.586737 4.632681 3.457687 4.363022 2.900216 4.462424 2.218109 3.545722 1.102376 2.114012 6.529033 7.624694 8.751567 7.799753 9.883041 9.046776 9.990760 5.287105 4.318480 5.730515 2.928535 4.176027 5.336151 3.618387 2.775298 3.912777 5.442743 4.770096 2.548996 3.121515 3.831543 4.200878 0.000000 6.319982 7.712941 13.453867 12.683426 12.463504 5.105898 4.493044 4.582978 3.575914 4.533193 2.996193 3.545895 2.223345 2.112770 1.101551 7.477616 8.653977 9.901219 8.733900 11.067882 10.031261 11.101291 5.666730 4.288126 5.440743 3.818287 5.508708 4.412933 3.051794 4.831582 5.499237 3.985200 2.890237 4.156024 3.827942 3.112870 2.495345 2.384853 0.000000 4.029214 2.526169 4.860402 5.785804 4.676638 5.076138 6.300129 5.535980 7.531714 6.097863 8.881430 7.438527 9.234926 8.484254 9.210376 2.668150 2.166798 1.094313 3.440734 2.183411 3.932602 3.426572 4.874070 6.678634 6.171230 6.471453 4.911138 7.632948 7.602463 6.468994 5.457357 9.088147 9.699210 7.947598 7.381189 8.745521 10.306375 8.850032 10.033464 0.000000 2.404110 4.017928 5.782303 4.851172 4.671329 3.819355 4.113659 4.624755 5.666563 4.518351 6.433952 5.053772 6.429418 6.347204 6.860913 2.763836 2.172495 3.443640 1.092671 3.935053 2.178527 3.424417 4.459631 3.836395 3.889980 5.623569 4.904933 6.140602 6.134758 5.405398 3.674213 6.352476 7.497858 5.466567 4.443966 5.582259 7.316242 7.123989 7.909886 4.330167 0.000000 5.831763 4.964671 2.428902 3.973801 2.692567 7.159871 8.171544 7.674973 9.568752 7.910570 10.768226 9.103268 11.000379 10.352121 11.113469 4.690794 3.454124 2.191346 3.934916 1.092798 3.453643 2.170920 7.143545 8.341124 7.899060 8.703694 7.170731 9.724459 9.778038 8.303445 7.037751 10.818156 11.691035 9.424910 8.907447 10.327978 12.010200 10.792937 12.039464 2.551655 5.027518 0.000000 4.845380 5.861300 3.970331 2.424538 2.689209 6.323210 6.623983 7.039619 8.172425 6.762521 8.848336 7.278761 8.769067 8.680251 9.251894 4.740000 3.452864 3.931034 2.191708 3.452957 1.092840 2.169595 6.859799 6.290121 6.269947 8.086438 7.161339 8.593232 8.677424 7.500099 5.760858 8.637547 9.931077 7.447331 6.671164 7.822765 9.558636 9.423213 10.328396 5.025137 2.544055 4.335269 0.000000 C17H21NO4 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 0 282.1861999999998 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,18,19,20,21,17,22,6,16,5,2,3,4,1/E:(10,11)(12,13)(20,21)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7;s8;s9;s10;s11;s12;s13s14;s1s2;s16;s17;s17;s18;s19;s5s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6534021 0.0988976 0.0960287 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= 15225 NPrTT= 77553 LenC2= 12502 LenP2D= 39291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.08D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1014.09414045318 -1014.20172106349 -0.107580610312 -1011.81423662491 2.387484438581 -1014.42195756042 -2.607720935514 -1014.61059688576 -0.188639325339 -1014.65043088718 -0.039834001418 -1014.65147780853 -0.001046921351 -1014.66468062364 -0.013202815112 -1014.66608872032 -0.001408096681 -1014.66621213941 -0.000123419081 -1014.66622860811 -0.000016468699 -1014.66623957903 -0.000010970921 -1014.66624408603 -0.000004507006 -1014.66658158875 -0.000337502715 -1014.66658525597 -0.000003667220 -1014.66658332147 0.000001934493 -1014.66658492581 -0.000001604338 -1014.66658596059 -0.000001034779 -1014.66658614074 -0.000000180151 -1014.66658614200 -0.000000001257 -1014.66658614237 -0.000000000372 -1014.66658614238 -0.000000000003 -1014.66658614238 -0.000000000004 -1014.66658614 23 1.009706613950e+03 -5.810223537935e+03 2.063762002634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.43D+02 1.24D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 4.15D+02 3.94D+00. 129 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.53D+00 1.22D-01. 129 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.10D-03 3.53D-03. 83 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.56D-07 3.11D-05. 15 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.66D-11 7.50D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.90D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 616 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.602 -6.702 190.750 16.827 9.736 146.632 479.929 -1.479 452.312 44.103 40.974 243.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5673.600S Thu Mar 1 18:30:07 2018 -18.81652 -18.80857 -18.80850 -18.77307 -14.21894 -10.04446 -9.98877 -9.96826 -9.95811 -9.94880 -9.94847 -9.94548 -9.94419 -9.90305 -9.90285 -9.90270 -9.90267 -9.90255 -9.90233 -9.90176 -9.90165 -9.89981 -1.11786 -1.01820 -0.96270 -0.94164 -0.82938 -0.76317 -0.75220 -0.72565 -0.72114 -0.71738 -0.67467 -0.65676 -0.65135 -0.60211 -0.58872 -0.58125 -0.56120 -0.54081 -0.52219 -0.51114 -0.49585 -0.48063 -0.47651 -0.46974 -0.46047 -0.44129 -0.43520 -0.43124 -0.42780 -0.42557 -0.41350 -0.40934 -0.40467 -0.39846 -0.38374 -0.38252 -0.37121 -0.36312 -0.35463 -0.35036 -0.34598 -0.33984 -0.33238 -0.32119 -0.31111 -0.30145 -0.29829 -0.29578 -0.29108 -0.27956 -0.27773 -0.27323 -0.26913 -0.26633 -0.26421 -0.26143 -0.24644 -0.24198 -0.21574 -0.15043 -0.09268 -0.07434 -0.02244 -0.01231 0.03775 0.05163 0.06508 0.07907 0.08143 0.08804 0.09212 0.09599 0.10523 0.11128 0.11844 0.12744 0.13062 0.13113 0.13354 0.13442 0.13739 0.14457 0.14633 0.15168 0.15334 0.15812 0.16744 0.17077 0.17160 0.18338 0.18484 0.19541 0.19835 0.20057 0.20665 0.20833 0.21009 0.21991 0.22438 0.23245 0.23523 0.24161 0.24423 0.25107 0.26114 0.27340 0.27852 0.28125 0.28566 0.30297 0.30544 0.30790 0.31188 0.31591 0.32173 0.32689 0.32946 0.33334 0.33628 0.33969 0.34219 0.34736 0.35382 0.35845 0.36521 0.36607 0.37794 0.38470 0.39154 0.39487 0.40196 0.40737 0.41159 0.41648 0.42142 0.44194 0.44601 0.44914 0.45927 0.46578 0.46824 0.47594 0.48700 0.48960 0.49642 0.50320 0.51835 0.53022 0.53092 0.53850 0.55040 0.56304 0.56613 0.58995 0.59383 0.60432 0.60770 0.62824 0.63612 0.65456 0.66516 0.67078 0.67403 0.68236 0.68927 0.71053 0.72848 0.74654 0.76460 0.78033 0.81921 0.83357 0.85313 0.86526 0.87482 0.88031 0.89732 0.90149 0.92075 0.92535 0.93180 0.95369 0.96490 0.98158 1.00724 1.01623 1.02104 1.03068 1.04644 1.05166 1.07595 1.08469 1.09248 1.10268 1.12315 1.13141 1.13914 1.15254 1.19030 1.19713 1.20559 1.22072 1.25580 1.28179 1.29302 1.29704 1.30719 1.33980 1.36338 1.37403 1.39005 1.44047 1.46122 1.49666 1.53601 1.68509 1.73524 1.79738 22.24084 22.41388 22.45972 22.48245 22.53890 22.54412 22.55366 22.58394 22.62705 22.63634 22.64334 22.66171 22.67241 22.68793 22.69190 22.72186 22.74242 31.33350 41.44052 41.51816 41.54564 41.55583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O N 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 -0.304417 -0.245489 -0.201068 -0.202483 0.027449 -0.008245 -0.444358 -0.423590 -0.385855 -0.379092 -0.397869 -0.464439 -0.475324 -0.159268 -0.172452 0.202867 0.230325 -0.320101 -0.314479 -0.353275 -0.345445 0.387271 0.241541 0.211940 0.221923 0.219734 0.235407 0.206882 0.209880 0.195268 0.216760 0.206680 0.201788 0.206996 0.200869 0.202719 0.206189 0.208880 0.212353 0.282623 0.281078 0.290848 0.288974 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 O O O O N C C C C C C C C C C C C C C C C C -0.304417 -0.245489 -0.201068 -0.202483 0.027449 0.233297 -0.010494 0.031551 0.030908 0.032937 0.010599 -0.056574 -0.066416 0.049612 0.039901 0.202867 0.230325 -0.037477 -0.033401 -0.062428 -0.056470 0.387271 0.00000 -2.27238129e+00 5.86625806e-02 -1.40818760e-01 2.96601816e+02 -6.70203823e+00 1.90750073e+02 1.68273624e+01 9.73611927e+00 1.46631746e+02 -8.3983 -0.0004 0.0003 0.0007 2.1068 3.9837 19.6967 27.1921 32.9320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5981 26.9869 32.8204 54.5904 69.5501 85.5734 91.1862 123.3381 157.3935 173.9448 190.5527 208.9739 215.9636 235.3518 263.5856 267.7898 278.5244 294.4158 330.4177 345.4315 379.2521 393.6880 410.3048 428.4016 458.9074 485.2419 498.8167 519.8652 531.8685 566.2599 603.2825 623.8123 653.1450 677.3496 685.8018 703.5366 729.7117 756.4578 765.1231 775.1889 788.9832 808.1035 831.9592 841.5207 848.2961 863.2295 888.2711 909.1798 915.8653 948.7547 985.5142 993.3904 997.5705 1003.4640 1005.4831 1011.2073 1029.7329 1052.7445 1065.1679 1078.4530 1089.6879 1094.1152 1106.8120 1108.6283 1140.7466 1144.1760 1172.3889 1174.6815 1195.7495 1205.1237 1214.2053 1229.6808 1245.1433 1269.8605 1271.3252 1280.2766 1291.3829 1298.5727 1303.7058 1312.1487 1329.9036 1339.0803 1345.8352 1356.9681 1367.4179 1367.5805 1372.0867 1394.5414 1405.2176 1414.6453 1458.7296 1460.4948 1463.9362 1468.9239 1473.8868 1475.1228 1479.5897 1501.8385 1587.4272 1608.8179 1615.7185 1667.3069 2964.4495 2968.4967 2978.9166 2984.8713 2991.7872 2993.1305 3003.6173 3007.6794 3021.1685 3028.2753 3041.3195 3045.3316 3048.9518 3055.8471 3065.3160 3079.4725 3094.8115 3164.2176 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