Gaussian 09 GINC-KIMIK2022 CBGUSER 000264869 EM64L-G09RevD.01 5-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 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,7,14,16,15,17,5,6,10,11,12,13,3,4,8,9,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:45O1O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s1s3;s2s4s8;s3;s4;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12579.inp" -scrdir="/scratch/" chk=000264869.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 000264869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 9 5 8 10 24 6 9 11 25 7 26 27 7 28 29 30 31 9 12 32 33 13 34 35 14 16 15 17 18 36 19 37 20 38 21 39 22 40 23 41 22 42 23 43 44 45 1.2051 1.2043 1.5383 1.5216 1.5411 1.1264 1.5407 1.523 1.5402 1.1216 1.5349 1.111 1.1091 1.5343 1.1091 1.1093 1.1095 1.1078 1.5478 1.5037 1.1086 1.1154 1.5058 1.1084 1.1132 1.4029 1.4042 1.4026 1.4034 1.398 1.0878 1.398 1.0873 1.3966 1.0886 1.3966 1.0919 1.3979 1.0889 1.3981 1.0885 1.3991 1.0891 1.3991 1.089 1.0878 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 5 5 5 8 8 10 6 6 6 9 9 11 3 3 3 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 1 1 3 2 2 4 3 3 3 12 12 32 4 4 4 13 13 34 10 10 14 11 11 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 10 24 10 24 24 9 11 25 11 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 3 9 9 4 8 8 12 32 33 32 33 33 13 34 35 34 35 35 14 16 16 15 17 17 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 22 42 42 23 43 43 20 44 44 21 45 45 111.8095 112.4591 107.9934 110.0421 105.9587 108.2839 108.4744 111.0368 109.232 110.7816 108.6582 108.615 114.3839 108.2752 109.48 109.3822 110.0886 104.7749 113.7475 109.731 108.5531 109.9594 109.0381 105.468 113.4807 108.846 110.4004 108.4293 110.2598 105.0493 124.6482 120.6558 114.6961 125.9801 120.8624 113.1393 111.7448 109.9596 109.2895 111.0627 109.9743 104.5578 111.4594 109.9582 109.6031 110.2803 110.0654 105.2933 120.4173 120.0491 119.5334 120.2864 120.0396 119.6739 120.1016 120.1442 119.7534 120.0169 120.2167 119.7664 120.1195 120.0056 119.8741 120.0643 119.8014 120.1328 120.2491 119.8089 119.942 120.2299 119.8207 119.9494 120.2358 119.8423 119.9217 120.207 119.8105 119.9823 119.7603 120.1527 120.0868 119.8077 120.1214 120.0707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 8 8 8 10 10 10 24 24 24 5 5 10 10 24 24 5 5 5 8 8 8 24 24 24 9 9 9 11 11 11 25 25 25 6 6 11 11 25 25 6 6 6 9 9 9 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 3 3 3 3 32 32 33 33 4 4 34 34 35 35 10 10 16 16 10 10 14 14 11 11 17 17 11 11 15 15 12 12 36 36 13 13 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 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 23 23 23 23 22 22 22 22 23 23 23 23 7 26 27 7 26 27 7 26 27 1 9 1 9 1 9 12 32 33 12 32 33 12 32 33 7 28 29 7 28 29 7 28 29 2 8 2 8 2 8 13 34 35 13 34 35 13 34 35 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 2 4 2 4 14 16 14 16 14 16 15 17 15 17 15 17 18 36 18 36 20 38 20 38 19 37 19 37 21 39 21 39 22 40 22 40 23 41 23 41 22 42 22 42 23 43 23 43 20 44 20 44 21 45 21 45 18 44 18 44 19 45 19 45 -46.0259 -168.2625 78.0537 78.3656 -43.8709 -157.5547 -162.2154 75.5481 -38.1357 147.6325 -32.4194 21.9015 -158.1504 -94.9486 84.9996 73.7926 -50.0215 -164.2535 -160.8461 75.3397 -38.8922 -45.4571 -169.2712 76.4968 56.8399 -66.8012 178.412 178.7976 55.1565 -59.6303 -61.441 174.9179 60.131 97.2851 -81.1606 -24.8284 156.7259 -144.0706 37.4837 161.9482 39.3342 -75.9565 -77.4486 159.9374 44.6467 41.8197 -80.7944 163.9149 92.981 -146.1901 -31.3771 -145.3881 -24.5592 90.2537 -30.773 90.0559 -155.1312 -73.1801 165.7566 51.2541 50.3368 -70.7265 174.771 165.5179 44.4546 -70.0478 96.2753 -85.19 -83.6752 94.8596 -103.1738 76.9693 20.0169 -159.84 135.267 -44.59 -94.1693 85.8451 28.2596 -151.726 144.0027 -35.9829 -179.9573 -0.272 -0.0996 179.5856 -179.9953 0.3287 0.1465 -179.5295 -179.8105 0.2024 0.1751 -179.812 179.857 -0.5922 -0.1286 179.4221 -0.0447 179.8663 -179.7312 0.1798 -0.0786 179.9818 179.9086 -0.031 -0.0493 -179.9307 179.6271 -0.2542 -0.0148 179.8325 -179.564 0.2832 0.1424 179.9874 -179.7685 0.0765 -0.0652 -179.9352 179.8744 0.0043 -0.0954 -179.9405 179.7859 -0.0592 0.1119 179.982 -179.735 0.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13946 LenP2D= 43824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.94D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00236 0.00346 0.00393 0.00527 0.00687 0.00721 0.00897 0.01508 0.01531 0.01572 0.02051 0.02072 0.02080 0.02085 0.02087 0.02100 0.02104 0.02105 0.02108 0.02109 0.02114 0.02115 0.02115 0.02117 0.02121 0.02123 0.02334 0.02978 0.03441 0.03710 0.04071 0.04152 0.04300 0.04388 0.04685 0.04761 0.04920 0.04943 0.05445 0.05515 0.05564 0.06307 0.06802 0.07902 0.08700 0.08709 0.08905 0.09075 0.09291 0.09412 0.11878 0.12738 0.12858 0.12943 0.13469 0.15987 0.15994 0.15997 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16026 0.16664 0.18055 0.19473 0.21991 0.22000 0.22008 0.22014 0.22046 0.22572 0.22699 0.23446 0.23544 0.24029 0.24728 0.25043 0.25478 0.25625 0.26952 0.27669 0.28218 0.28399 0.28733 0.28976 0.29646 0.30538 0.31043 0.31524 0.32050 0.32138 0.32340 0.32505 0.32644 0.32674 0.32682 0.32704 0.32739 0.32791 0.32837 0.33369 0.34755 0.34921 0.34934 0.34957 0.34983 0.35017 0.35076 0.35085 0.35111 0.35373 0.41613 0.41635 0.41645 0.41800 0.45238 0.45299 0.45506 0.45813 0.45917 0.45958 0.46101 0.49011 0.82851 1.02353 RFO step: Lambda=-2.34014458D-08. 1 2 0.00074614 0.00000029 0.00000199 0.00000199 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.37880 2.38086 2.95760 2.88485 2.93933 2.10199 2.97025 2.88058 2.93773 2.09554 2.94389 2.08861 2.09306 2.93497 2.09555 2.09269 2.09160 2.09807 2.91007 2.87533 2.09161 2.08984 2.87850 2.09268 2.08964 2.68009 2.68433 2.68235 2.68123 2.67318 2.07408 2.66998 2.07500 2.66782 2.07450 2.67065 2.07121 2.67034 2.07112 2.67264 2.07135 2.67457 2.07109 2.67209 2.07111 2.07062 2.07095 1.91507 1.98483 1.87040 1.94352 1.84737 1.89593 1.88006 1.93552 1.88354 1.96651 1.87462 1.92057 2.00833 1.86379 1.91462 1.91827 1.89929 1.85325 2.04380 1.88428 1.86114 1.89963 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0.00001 -0.00010 -0.00014 -0.00010 -0.00008 -0.00012 -0.00007 -0.00021 -0.00025 -0.00021 0.00009 0.00008 0.00013 0.00012 0.00014 0.00013 -0.00025 -0.00021 -0.00017 -0.00021 -0.00018 -0.00013 -0.00014 -0.00011 -0.00006 0.00007 0.00007 0.00005 0.00010 0.00010 0.00008 0.00002 0.00001 -0.00001 0.00023 0.00008 0.00016 0.00001 0.00035 0.00019 -0.00008 -0.00013 -0.00013 0.00007 0.00003 0.00003 -0.00008 -0.00013 -0.00013 -0.00001 -0.00003 -0.00001 0.00006 0.00004 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00004 -0.00002 -0.00040 -0.00026 -0.00040 -0.00026 0.00000 0.00001 -0.00002 -0.00001 -0.00009 -0.00009 0.00096 0.00090 0.00099 0.00093 0.00100 0.00094 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00010 0.00006 -0.00004 -0.00016 -0.00010 -0.00022 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00016 0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00005 0.00004 -0.00001 0.00000 0.00002 0.00003 0.00004 -0.00005 0.00010 0.00001 -0.00001 -0.00008 -0.00009 0.00002 0.00001 0.00002 -0.00012 0.00008 0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00013 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00014 -0.00006 0.00000 0.00000 0.00006 -0.00013 0.00022 0.00000 0.00007 -0.00010 -0.00003 -0.00014 -0.00006 0.00009 -0.00001 0.00001 0.00005 -0.00009 -0.00005 0.00006 0.00007 -0.00001 -0.00002 -0.00005 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00005 -0.00008 0.00013 -0.00002 0.00009 -0.00006 0.00005 0.00000 0.00004 -0.00001 0.00000 -0.00009 -0.00003 0.00003 0.00000 0.00005 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00049 -0.00053 -0.00047 -0.00042 -0.00047 -0.00041 -0.00062 -0.00067 -0.00061 0.00067 0.00055 0.00064 0.00052 0.00077 0.00065 0.00000 -0.00003 0.00006 0.00014 0.00011 0.00020 0.00012 0.00010 0.00018 0.00008 0.00008 0.00007 0.00010 0.00009 0.00009 -0.00003 -0.00004 -0.00004 0.00008 -0.00004 0.00000 -0.00013 0.00026 0.00014 0.00003 -0.00003 0.00001 0.00024 0.00018 0.00022 0.00004 -0.00002 0.00001 0.00004 0.00007 0.00006 0.00013 0.00015 0.00014 0.00006 0.00009 0.00007 0.00014 0.00009 0.00013 0.00017 0.00012 0.00016 0.00010 0.00005 0.00009 -0.00076 -0.00065 -0.00064 -0.00053 0.00024 0.00024 0.00027 0.00027 0.00015 0.00015 0.00066 0.00058 0.00071 0.00063 0.00068 0.00061 -0.00001 0.00005 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00009 0.00006 -0.00001 -0.00011 -0.00008 -0.00019 0.00001 0.00000 -0.00005 -0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00013 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00004 0.00006 0.00001 0.00000 0.00002 0.00002 0.00003 -0.00007 0.00010 0.00000 2.37879 2.38078 2.95751 2.88487 2.93934 2.10202 2.97013 2.88066 2.93777 2.09556 2.94387 2.08863 2.09307 2.93493 2.09554 2.09270 2.09162 2.09806 2.90994 2.87532 2.09161 2.08985 2.87850 2.09269 2.08964 2.68009 2.68431 2.68235 2.68121 2.67318 2.07407 2.66997 2.07499 2.66782 2.07449 2.67066 2.07120 2.67033 2.07112 2.67263 2.07134 2.67456 2.07109 2.67208 2.07110 2.07061 2.07095 1.91522 1.98477 1.87040 1.94352 1.84742 1.89580 1.88027 1.93552 1.88361 1.96641 1.87459 1.92043 2.00827 1.86388 1.91461 1.91828 1.89934 1.85316 2.04375 1.88434 1.86120 1.89962 1.90182 1.86537 2.00456 1.89412 1.92356 1.86846 1.91838 1.84717 2.18293 2.08714 2.01261 2.18234 2.09781 2.00169 1.96565 1.90023 1.88268 1.92435 1.93184 1.85521 1.98172 1.87755 1.88534 1.91629 1.92396 1.87539 2.11756 2.10077 2.06482 2.10080 2.11322 2.06908 2.11181 2.08237 2.08895 2.11049 2.08477 2.08789 2.11079 2.08485 2.08747 2.10624 2.07996 2.09693 2.09598 2.09216 2.09504 2.09501 2.09356 2.09460 2.09745 2.09228 2.09344 2.09933 2.08984 2.09402 2.08551 2.09924 2.09842 2.08622 2.09813 2.09884 -0.72326 -2.85717 1.42488 1.46647 -0.66744 -2.66857 -2.72144 1.42784 -0.57330 2.42591 -0.68125 0.21272 -2.89444 -1.84443 1.33159 1.23378 -0.90615 -2.91237 -2.87480 1.26846 -0.73777 -0.84708 -2.98701 1.28995 0.85829 -1.29158 2.99237 3.01765 0.86777 -1.13146 -1.16088 2.97243 0.97320 1.76208 -1.32369 -0.37841 2.81902 -2.49602 0.70141 2.85429 0.73016 -1.28943 -1.31971 2.83934 0.81975 0.77160 -1.35253 2.91106 1.57206 -2.62124 -0.60591 -2.60676 -0.51688 1.49845 -0.58420 1.50569 -2.76218 -1.19785 2.98127 0.98284 0.94418 -1.15988 3.12487 2.97240 0.86834 -1.13009 1.84427 -1.35020 -1.32972 1.75898 -1.87788 1.25487 0.24844 -2.90199 2.29618 -0.85426 -1.48626 1.64160 0.61614 -2.53919 2.67893 -0.47639 3.12912 -0.02348 -0.00380 3.12678 -3.12888 0.02658 0.00413 -3.12360 3.12511 -0.02491 -0.00309 3.13007 -3.12615 0.00492 0.00195 3.13303 -0.00032 3.13758 -3.13086 0.00703 0.00221 3.13900 -3.13094 0.00585 -0.00034 -3.13574 3.12737 -0.00803 0.00007 3.14120 -3.13090 0.01022 0.00418 3.13978 -3.13371 0.00189 -0.00013 3.13979 -3.13691 0.00301 -0.00385 -3.13946 3.13154 -0.00406 -0.00100 -3.14092 3.14106 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000007 0.003327 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.951353e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 9 5 8 10 24 6 9 11 25 7 26 27 7 28 29 30 31 9 12 32 33 13 34 35 14 16 15 17 18 36 19 37 20 38 21 39 22 40 23 41 22 42 23 43 44 45 1.2588 1.2599 1.5651 1.5266 1.5554 1.1123 1.5718 1.5243 1.5546 1.1089 1.5578 1.1052 1.1076 1.5531 1.1089 1.1074 1.1068 1.1103 1.5399 1.5216 1.1068 1.1059 1.5232 1.1074 1.1058 1.4182 1.4205 1.4194 1.4188 1.4146 1.0976 1.4129 1.098 1.4118 1.0978 1.4132 1.096 1.4131 1.096 1.4143 1.0961 1.4153 1.096 1.414 1.096 1.0957 1.0959 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 5 5 5 8 8 10 6 6 6 9 9 11 3 3 3 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 1 1 3 2 2 4 3 3 3 12 12 32 4 4 4 13 13 34 10 10 14 11 11 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 10 24 10 24 24 9 11 25 11 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 3 9 9 4 8 8 12 32 33 32 33 33 13 34 35 34 35 35 14 16 16 15 17 17 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 22 42 42 23 43 43 20 44 44 21 45 45 109.7257 113.7226 107.1661 111.3554 105.8463 108.6289 107.7194 110.8973 107.9189 112.6727 107.4077 110.0408 115.0687 106.7873 109.6996 109.9087 108.8212 106.1834 117.101 107.9614 106.6352 108.8407 108.9675 106.8805 114.8527 108.5229 110.2122 107.0551 109.9156 105.8365 125.0753 119.5891 115.3065 125.0402 120.1908 114.6918 112.6207 108.8755 107.8672 110.2576 110.6867 106.3005 113.5458 107.5742 108.0222 109.793 110.2353 107.4545 121.328 120.3656 118.3045 120.3688 121.0778 118.5489 120.999 119.3094 119.6886 120.923 119.448 119.6273 120.9399 119.4524 119.6029 120.6792 119.1729 120.1452 120.0901 119.8722 120.0374 120.0348 119.9521 120.0125 120.175 119.8787 119.9453 120.2826 119.7391 119.9784 119.4907 120.2777 120.2307 119.5314 120.2146 120.2539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 8 8 8 10 10 10 24 24 24 5 5 10 10 24 24 5 5 5 8 8 8 24 24 24 9 9 9 11 11 11 25 25 25 6 6 11 11 25 25 6 6 6 9 9 9 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 3 3 3 3 32 32 33 33 4 4 34 34 35 35 10 10 16 16 10 10 14 14 11 11 17 17 11 11 15 15 12 12 36 36 13 13 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 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 23 23 23 23 22 22 22 22 23 23 23 7 26 27 7 26 27 7 26 27 1 9 1 9 1 9 12 32 33 12 32 33 12 32 33 7 28 29 7 28 29 7 28 29 2 8 2 8 2 8 13 34 35 13 34 35 13 34 35 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 2 4 2 4 14 16 14 16 14 16 15 17 15 17 15 17 18 36 18 36 20 38 20 38 19 37 19 37 21 39 21 39 22 40 22 40 23 41 23 41 22 42 22 42 23 43 23 43 20 44 20 44 21 45 21 45 18 44 18 44 19 45 19 -41.4121 -163.6736 81.6666 84.047 -38.2146 -152.8744 -155.8914 81.8471 -32.8127 138.956 -39.0642 12.1511 -165.869 -105.7222 76.2576 70.6904 -51.917 -166.8699 -164.7219 72.6707 -42.2821 -48.5412 -171.1486 73.8985 49.1718 -74.0067 171.4459 172.8929 49.7143 -64.833 -66.5114 170.31 55.7627 100.9547 -75.8394 -21.681 161.5249 -143.0261 40.1798 163.537 41.8366 -73.8795 -75.6279 162.6717 46.9556 44.2073 -77.4931 166.7908 90.07 -150.1897 -34.7196 -149.3638 -29.6236 85.8466 -33.4757 86.2645 -158.2653 -68.6398 170.8091 56.3054 54.0876 -66.4636 179.0327 170.3004 49.7492 -64.7545 105.7127 -77.3239 -76.1506 100.8128 -107.6083 71.885 14.2196 -166.2872 131.5526 -48.9542 -85.1939 94.0235 35.2615 -145.5211 153.4525 -27.33 179.2858 -1.3484 -0.2176 179.1482 -179.2718 1.5229 0.2365 -178.9688 179.0546 -1.4267 -0.1824 179.3363 -179.1149 0.2886 0.1164 179.52 -0.0187 179.7697 -179.3821 0.4063 0.1288 179.8524 -179.3891 0.3345 -0.0194 -179.6637 179.1848 -0.4595 0.0029 179.9796 -179.3948 0.5818 0.2397 179.8963 -179.5483 0.1082 -0.0059 179.8927 -179.7294 0.1692 -0.2211 -179.8777 179.423 -0.2337 -0.0592 -179.9578 179.9642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,7,14,16,15,17,5,6,10,11,12,13,3,4,8,9,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:45O1O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s1s3;s2s4s8;s3;s4;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.179081 0.000000 2.419190 3.242270 0.000000 3.227115 2.434129 3.455411 0.000000 3.623988 3.499788 1.538342 3.236429 0.000000 4.135408 3.292075 3.447421 1.540674 2.566502 0.000000 3.875810 3.898358 2.583047 2.575237 1.534918 1.534348 0.000000 1.205116 2.399707 1.521568 2.562775 2.533950 3.222305 2.949661 0.000000 2.397952 1.204329 2.584345 1.522968 2.851828 2.485993 2.969079 1.547813 0.000000 2.809793 4.675882 1.541089 4.537265 2.559842 4.473048 3.286567 2.509451 3.888884 0.000000 4.412241 2.861445 4.877538 1.540250 4.596774 2.539630 3.927884 3.877524 2.521186 6.044974 0.000000 4.209041 5.711495 2.520520 5.814107 3.174460 5.511834 4.175846 3.824691 5.096060 1.503684 7.306880 0.000000 4.477377 3.430920 5.619197 2.517272 5.684337 3.854255 5.073593 4.325474 3.169975 6.656266 1.505764 8.033994 0.000000 5.325242 6.656162 3.472388 6.438402 3.568369 5.827941 4.342370 4.846127 5.970710 2.522927 7.941867 1.402875 8.812948 0.000000 5.197718 4.755444 6.541636 3.388791 6.598031 4.584206 5.749479 5.235603 4.305178 7.375971 2.522880 8.816829 1.402615 9.521416 0.000000 4.728462 6.092511 3.233863 6.683359 4.101631 6.530686 5.325233 4.434697 5.706077 2.519446 8.101749 1.404236 8.747969 2.425294 9.634887 0.000000 4.435178 3.213292 5.804788 3.310766 6.132835 4.757015 5.843447 4.415697 3.327133 6.894155 2.520409 8.236911 1.403372 9.186880 2.426054 8.743986 0.000000 6.595046 7.766158 4.666627 7.731771 4.695873 7.047363 5.575315 6.102837 7.193915 3.806739 9.207425 2.426898 10.124759 1.398031 10.880463 2.796256 10.454310 0.000000 5.795514 5.651464 7.486663 4.603865 7.742508 5.903905 6.976987 6.070474 5.289525 8.225602 3.806711 9.702465 2.425589 10.500716 1.397974 10.438932 2.796734 11.870333 0.000000 6.123300 7.288570 4.491124 7.934985 5.110594 7.635966 6.367650 5.781025 6.974933 3.803494 9.343850 2.427075 10.066910 2.796617 10.978225 1.396621 10.066814 2.419310 11.814446 0.000000 5.123257 4.435116 6.852407 4.545702 7.349659 6.037500 7.053051 5.379819 4.530035 7.796114 3.804248 9.178518 2.425599 10.197589 2.797411 9.623412 1.396560 11.480415 2.420086 10.973401 0.000000 6.936206 8.047600 5.085651 8.400888 5.363303 7.865409 6.477069 6.500203 7.634987 4.309492 9.845677 2.805814 10.695933 2.424343 11.548862 2.424042 10.854695 1.397856 12.475302 1.399106 11.835694 0.000000 5.765276 5.523283 7.627500 5.080916 8.076943 6.527623 7.554056 6.136385 5.386001 8.419932 4.309300 9.871608 2.803541 10.816233 2.424255 10.436616 2.423641 12.152366 1.398081 11.815187 1.399107 12.611899 0.000000 2.945039 3.259192 1.126382 4.174365 2.169276 4.230108 3.507787 2.127520 3.004176 2.175513 5.442639 2.647458 6.155020 3.746957 7.212961 2.860144 6.125187 4.707921 8.106288 4.038433 7.156725 4.829964 8.084589 0.000000 2.927575 3.234295 3.668324 1.121559 3.685874 2.184016 2.839479 2.637201 2.161074 4.416927 2.175572 5.818852 2.621400 6.440134 3.091734 6.768791 3.500326 7.801119 4.193998 8.072565 4.501790 8.529145 4.792600 4.543083 0.000000 4.462518 4.537136 2.161616 4.300531 1.110964 3.439688 2.173027 3.469734 3.952905 2.665121 5.651813 2.748434 6.776595 2.782071 7.649737 3.726301 7.243498 3.769187 8.805283 4.508550 8.454154 4.529302 9.168657 2.586541 4.684614 0.000000 4.125116 3.059678 2.175905 3.294424 1.109107 2.633116 2.180719 2.931830 2.770714 3.479810 4.399560 3.966921 5.587583 4.401386 6.654140 4.647761 5.943215 5.364873 7.830028 5.566921 7.235713 5.883118 8.086999 2.359890 4.032492 1.758643 0.000000 4.803170 3.205566 3.823314 2.181199 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9.418221 1.097779 8.473452 3.918267 10.196454 2.174698 9.329836 3.442108 10.158608 2.592152 6.810883 4.156115 4.663583 6.892869 7.630601 6.282714 5.656944 3.804138 2.669434 8.703367 7.849920 4.342595 9.687541 0.000000 4.900685 2.700079 5.755146 3.551771 6.021564 4.878380 5.990595 4.574009 3.285890 7.083304 2.761372 8.262739 2.174966 9.315180 3.432418 8.553796 1.096037 10.471577 3.919795 9.796012 2.180444 10.692244 3.445088 5.746661 4.067512 7.102298 5.600764 4.828640 5.439968 6.900748 6.324800 7.411709 7.055121 3.721812 2.481616 9.363185 4.340663 7.967107 0.000000 7.581374 8.679874 5.637952 8.629556 5.474503 7.766965 6.249482 7.061901 8.114104 4.740687 10.071288 3.454373 11.141266 2.178675 11.827991 3.916550 11.660357 1.095992 12.918323 3.438437 12.765291 2.179100 13.361421 5.817906 8.747773 4.455383 6.121478 8.008371 8.328646 6.022394 6.208298 4.755377 5.474200 10.393172 10.148160 2.504076 11.638822 5.014215 11.317861 0.000000 6.538327 6.657955 8.389214 5.425032 8.638911 6.674296 7.791060 6.941311 6.208512 9.159789 4.730839 10.654636 3.454189 11.470741 2.178109 11.401550 3.919883 12.855883 1.096109 12.791166 3.438466 13.469354 2.180024 8.954684 4.893130 9.676583 8.755579 7.239559 6.450259 8.555791 7.526082 8.924936 8.978994 4.799930 5.558547 11.115183 2.502986 10.989694 5.015892 13.533630 0.000000 6.993149 7.632386 5.272668 8.761082 5.929064 8.512480 7.347587 6.535580 7.589741 4.728347 10.044443 3.453794 10.807681 3.914997 11.768577 2.176181 10.785551 3.437435 12.620704 1.095974 11.708505 2.180110 12.595703 4.666467 9.049292 5.377895 6.180863 8.595541 9.458317 7.692438 7.465973 5.588049 4.887128 10.762427 9.874709 5.012477 11.983075 2.500030 10.187866 4.346106 13.426521 0.000000 6.116612 4.906453 7.633660 5.520047 8.182828 7.017366 8.082230 6.257328 5.312620 8.730065 4.736762 10.013453 3.450228 11.167404 3.914434 10.242234 2.176030 12.374832 3.438166 11.541939 1.095982 12.549391 2.179293 7.643352 5.628500 9.269215 7.918022 7.163131 7.428097 9.053381 8.179890 9.029855 8.432930 5.527086 4.789095 11.219289 5.012433 9.519789 2.507356 13.270874 4.346366 11.863445 0.000000 8.214832 8.997754 6.225126 9.609164 6.403284 8.980976 7.595495 7.680481 8.734940 5.470667 10.980715 3.949208 11.954174 3.444433 12.822010 3.443952 12.193448 2.181453 13.823162 2.182968 13.241861 1.095725 14.023424 5.954275 9.858325 5.504616 6.795233 9.075024 9.758364 7.596416 7.692675 5.952621 5.953434 11.498028 10.881392 4.348154 12.833816 4.346777 11.676673 2.514154 14.554431 2.514085 13.556919 0.000000 6.841948 6.532928 8.774096 6.242531 9.287769 7.729049 8.823145 7.269575 6.494501 9.651132 5.469238 11.089409 3.946122 12.133179 3.443050 11.549669 3.445597 13.455908 2.182020 12.928050 2.182182 13.825626 1.095901 9.060262 5.953908 10.375205 9.245229 8.124070 7.829969 9.741391 8.679124 9.693571 9.304738 5.937535 5.951365 11.996459 4.346973 10.924208 4.351331 14.275092 2.514064 13.381680 2.513796 14.888107 0.000000 0.7567138 0.0998868 0.0955694 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13799 LenP2D= 43234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.08D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 257 257 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -962.133768691896 -962.174550185768 -0.040781493872 -962.440304257538 -0.265754071770 -962.518556463273 -0.078252205735 -962.564895365363 -0.046338902090 -962.565838182364 -0.000942817001 -962.565919861906 -0.000081679542 -962.565960845410 -0.000040983503 -962.566371657197 -0.000410811787 -962.566369057452 0.000002599745 -962.566372663827 -0.000003606375 -962.566372646204 0.000000017622 -962.566372690055 -0.000000043851 -962.566372692419 -0.000000002364 -962.566372692518 -0.000000000099 -962.566372692572 -0.000000000054 -962.566372692544 0.000000000028 -962.566372693 17 9.586872546791e+02 -5.842874382935e+03 2.119977934333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.89996033e-01 -8.91813839e-01 -9.46943352e-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 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018192927 0.076915099 -0.007317927 0.019768929 -0.027555806 0.073594450 -0.006728291 0.003053578 0.008692530 0.011363381 0.001828905 -0.004052779 -0.009733672 -0.008820877 0.005643177 -0.001427142 -0.005682104 -0.009109493 -0.004645991 -0.007682043 -0.008918886 -0.012724046 -0.071888476 0.010227843 -0.022957001 0.030368663 -0.069731255 0.002427337 0.014733621 -0.001863602 0.004290495 -0.011238240 0.002441810 0.008836456 0.003758479 -0.006498727 -0.002638745 -0.011153337 0.000032780 -0.000343120 -0.001733763 -0.002515746 0.000108736 0.000203027 -0.003290819 0.001626400 0.001216824 0.003493188 -0.003244968 -0.000899255 0.007359437 -0.006748960 -0.005788047 -0.007270873 0.005128548 0.003997131 -0.008949945 -0.003567944 0.002973346 0.010128563 0.001327932 0.005011988 0.008978175 -0.009776716 -0.002152573 0.001815932 0.006424062 0.007543897 0.001806073 0.003003251 0.001091790 -0.007196959 -0.003011953 -0.006013345 0.004843954 0.002216831 0.003014294 0.002185956 0.001376523 -0.000520161 -0.001612934 -0.000492262 0.001159561 0.001148580 0.001561096 0.002526785 0.000751573 0.001257463 0.000251620 0.001089718 0.001067250 0.001217190 -0.000658473 -0.000400495 -0.002782507 0.000962620 0.000455048 -0.005883159 0.000903560 -0.002113876 0.002479731 -0.001681752 -0.002672556 0.003408255 -0.002099275 0.003059502 -0.000765817 -0.005421768 -0.000921165 -0.003725216 -0.005573578 0.003727530 0.003205332 0.003217811 -0.000310811 -0.001741903 0.001594503 -0.003108867 -0.002361543 -0.003197663 0.003064612 0.001906110 -0.003942996 -0.002108466 0.001448485 0.004060488 0.000835043 0.001959836 0.004286551 -0.005272691 -0.000986979 0.001034327 0.003830385 0.004101603 0.000611851 0.076915099 0.014233593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.581905787794 -962.582087694752 -0.000181906958 -962.582078819263 0.000008875490 -962.582089799476 -0.000010980214 -962.582225788594 -0.000135989118 -962.582226011629 -0.000000223035 -962.582226172189 -0.000000160560 -962.582226329788 -0.000000157598 -962.582226369529 -0.000000039741 -962.582226372320 -0.000000002791 -962.582226372361 -0.000000000041 -962.582226372410 -0.000000000048 -962.582226372 12 9.575496089761e+02 -5.783896393251e+03 2.091216448405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780406 -18.779369 -10.003044 -10.002884 -9.928622 -9.927142 -9.919622 -9.919167 -9.913650 -9.911973 -9.910424 -9.910267 -9.909954 -9.908735 -9.908421 -9.907522 -9.907154 -9.905355 -9.901459 -9.900248 -9.899918 -9.899416 -9.895432 -0.981946 -0.963612 -0.784169 -0.775843 -0.764528 -0.740905 -0.705511 -0.684071 -0.677172 -0.671588 -0.667261 -0.631002 -0.616833 -0.581945 -0.565228 -0.549191 -0.539956 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13258 0.85908 0.98223 0.86790 1.33897 1.06170 0.95427 0.41596 0.22082 0.33137 1.13256 0.85909 0.97921 0.87589 1.18729 1.08191 1.08901 0.39785 0.36611 0.22042 1.17433 0.81397 0.72650 0.60810 0.84995 0.86613 0.90953 0.03655 -0.00426 0.17126 1.17434 0.81397 0.72878 0.58363 0.85971 0.88332 0.88245 0.01029 0.10894 0.10810 1.17429 0.81416 0.72028 0.66856 0.92469 0.85503 0.87664 0.17528 0.11565 0.10980 1.17433 0.81418 0.72425 0.64186 0.86250 0.86571 0.91369 0.07967 0.15911 0.20300 1.17429 0.81421 0.72028 0.64518 0.85418 0.92240 0.87837 0.08715 0.18970 0.13692 1.17468 0.81359 0.79421 0.41894 0.93929 0.84654 0.65569 0.09383 0.04600 0.16574 1.17468 0.81355 0.79639 0.40131 0.81961 0.74357 0.87769 0.12242 0.14161 0.02049 1.17424 0.81411 0.71842 0.71912 0.85419 0.91611 0.91244 0.07506 0.20999 0.22705 1.17424 0.81412 0.71828 0.72606 0.85068 0.88838 0.94175 0.08918 0.16291 0.24838 1.17442 0.81395 0.75577 0.40175 0.88877 0.78737 0.89743 -0.12215 0.11565 -0.21893 1.17441 0.81396 0.75522 0.39693 0.83277 0.82680 0.91602 0.03407 0.00220 -0.24934 1.17440 0.81405 0.75200 0.55163 0.90309 0.79476 0.91236 0.08804 0.22962 0.21559 1.17439 0.81404 0.75075 0.55398 0.84231 0.84595 0.92286 0.15406 0.16790 0.19160 1.17438 0.81403 0.75048 0.55815 0.90857 0.80199 0.90308 0.11749 0.23892 0.13320 1.17440 0.81403 0.75355 0.55927 0.84462 0.84000 0.92589 0.16448 0.16441 0.16218 1.17442 0.81414 0.75551 0.52155 0.90489 0.79086 0.90624 0.07530 0.22877 0.05768 1.17442 0.81415 0.75547 0.51957 0.84058 0.83715 0.92529 0.15662 0.13416 0.07094 1.17442 0.81414 0.75551 0.52532 0.89955 0.78641 0.91646 0.01893 0.19443 0.14797 1.17442 0.81413 0.75551 0.52284 0.83405 0.83683 0.93152 0.11265 0.13688 0.11287 1.17442 0.81417 0.75471 0.53523 0.91820 0.79092 0.89384 0.14934 0.19815 0.01325 1.17442 0.81418 0.75493 0.53413 0.84738 0.84777 0.90724 0.18858 0.19380 -0.02226 0.50621 0.21837 0.51133 0.20710 0.51274 0.24569 0.51324 0.26645 0.51252 0.26510 0.51361 0.26807 0.51383 0.27468 0.51228 0.27860 0.51322 0.26966 0.50747 0.23532 0.51209 0.28058 0.51000 0.24804 0.51656 0.24999 0.51679 0.25730 0.51588 0.24983 0.51385 0.22910 0.51617 0.25846 0.51644 0.26168 0.51609 0.25776 0.51619 0.25935 0.51580 0.25486 0.51609 0.25732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.164884 -0.189324 -0.152072 -0.153520 -0.434382 -0.438317 -0.422676 0.051487 0.088685 -0.620721 -0.613991 0.505973 0.496951 -0.435541 -0.417830 -0.400300 -0.402842 -0.229374 -0.228339 -0.233142 -0.231715 -0.242228 -0.240173 0.275417 0.281566 0.241570 0.220305 0.222380 0.218321 0.211486 0.209117 0.217122 0.257208 0.207334 0.241966 0.233456 0.225902 0.234296 0.257051 0.225363 0.221880 0.226152 0.224456 0.229341 0.226588 0.00000 -7.00417098e-01 -1.06098320e+00 -8.46216960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7803 -2.6968 -2.1509 3.8818 -129.1134 -139.2937 -128.5164 5.6664 -5.1895 7.3848 3.1944 -6.9858 3.7914 5.6664 -5.1895 7.3848 -50.9528 -31.4456 35.6877 25.5203 14.2296 18.6272 3.0987 1.1520 17.2091 -8.2354 -12641.7466 -1146.5038 -968.0235 419.3965 -29.6126 -130.8006 -146.4901 103.1650 -129.7831 -2401.9770 -2142.2725 -342.9822 50.0335 51.5409 -36.6821 0 -962.5822264 7.286E-9 1.554E-5 2.3749448,-5.1937912,2.8188464,4.2128285,-3.8582884,5.4904135 C01 [X(C21H22O2)] -0.7004171 -1.0609832 -0.846217 @ 0.000003996 -0.000008444 0.000002632 -0.000011273 0.000023842 -0.000068694 0.000044618 -0.000004030 -0.000012837 -0.000069179 -0.000025697 -0.000011830 -0.000003774 0.000022886 -0.000001672 0.000019616 0.000014023 0.000014697 0.000009208 0.000010509 0.000026095 0.000017481 -0.000039052 -0.000017457 0.000002566 0.000034195 0.000076842 -0.000008964 -0.000025664 0.000010361 0.000011797 0.000003027 0.000001322 -0.000011805 0.000004969 0.000008373 0.000006928 0.000009906 0.000015078 0.000010862 0.000000600 -0.000013937 -0.000009500 -0.000002327 -0.000011540 0.000011411 0.000010991 -0.000011205 0.000002596 -0.000008664 0.000000948 -0.000001889 0.000001091 0.000009061 -0.000003632 -0.000010282 -0.000002516 -0.000002073 0.000009007 -0.000006641 0.000007372 0.000008825 -0.000012140 -0.000000391 0.000004778 -0.000003438 0.000001140 -0.000002952 -0.000002906 -0.000018570 0.000008926 0.000002466 0.000016402 -0.000000367 -0.000000620 -0.000002039 -0.000012908 0.000009903 -0.000007733 0.000001166 0.000013524 -0.000001029 -0.000004673 0.000007120 -0.000004566 -0.000017524 0.000008022 -0.000001561 -0.000013694 0.000004192 -0.000001850 -0.000014302 0.000003414 0.000003443 0.000004127 -0.000005805 -0.000000013 0.000007925 -0.000020224 0.000000889 -0.000015080 0.000014029 -0.000002079 0.000001760 0.000008660 -0.000003906 -0.000009728 0.000006723 0.000001395 -0.000008315 0.000005422 -0.000003874 0.000008254 -0.000010665 -0.000003035 0.000014032 -0.000002901 0.000000095 -0.000002445 0.000003454 0.000000666 -0.000009768 -0.000005074 0.000000791 0.000013471 -0.000006776 -0.000000850 0.000009441 -0.000008907 0.000002992 0.000008347 -0.000001089 -0.000002680 -0.000000183 -0.000013463 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,7,14,16,15,17,5,6,10,11,12,13,3,4,8,9,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:45O1O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s1s3;s2s4s8;s3;s4;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264869 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,7,14,16,15,17,5,6,10,11,12,13,3,4,8,9,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:45O1O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s1s3;s2s4s8;s3;s4;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27354.inp" -scrdir="/scratch/" chk=000264869-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 000264869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000252 0.000062 0.120597 0.025749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.124270e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.5480857317 274 640 274 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,7,14,16,15,17,5,6,10,11,12,13,3,4,8,9,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:45O1O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s1s3;s2s4s8;s3;s4;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292772 0.000000 2.474611 3.218354 0.000000 3.206463 2.473113 3.541856 0.000000 3.638637 3.516507 1.565092 3.326316 0.000000 4.056358 3.365162 3.501297 1.571787 2.621608 0.000000 3.809225 3.943235 2.634864 2.665877 1.557841 1.553119 0.000000 1.258806 2.431073 1.526597 2.579964 2.528408 3.189933 2.919678 0.000000 2.422884 1.259900 2.590699 1.524340 2.878292 2.500511 2.986704 1.539940 0.000000 2.859016 4.676932 1.555427 4.718907 2.612971 4.605664 3.424894 2.545430 3.939229 0.000000 4.471183 2.911497 4.952416 1.554577 4.658260 2.574949 4.004560 3.934194 2.562657 6.224452 0.000000 4.322305 5.692921 2.560287 5.984025 3.220155 5.638157 4.304684 3.888220 5.146794 1.521558 7.455638 0.000000 4.644146 3.464694 5.764270 2.574665 5.809523 3.931629 5.227421 4.468298 3.243367 6.930723 1.523237 8.276771 0.000000 5.404488 6.729813 3.570034 6.687930 3.702473 6.044985 4.550684 4.934113 6.092505 2.563307 8.176906 1.418244 9.132879 0.000000 5.182402 4.740614 6.619547 3.380643 6.686232 4.628834 5.870671 5.262439 4.287564 7.591927 2.553673 9.021663 1.419436 9.809160 0.000000 4.941841 5.977004 3.243913 6.784580 4.077440 6.585091 5.393983 4.511050 5.702498 2.553061 8.159655 1.420487 8.906684 2.437144 9.770515 0.000000 4.886795 3.334260 6.085959 3.467854 6.357075 4.906579 6.088685 4.758427 3.550197 7.303444 2.562156 8.600552 1.418845 9.611557 2.439855 9.021991 0.000000 6.721390 7.821356 4.770869 7.965707 4.811958 7.246635 5.762092 6.208548 7.310672 3.865555 9.413734 2.465556 10.418363 1.414584 11.155003 2.820583 10.846093 0.000000 5.862416 5.652420 7.613400 4.635133 7.873054 5.979470 7.143052 6.159833 5.310555 8.500487 3.857774 9.968210 2.464197 10.841143 1.412892 10.644324 2.823787 12.201122 0.000000 6.351547 7.179513 4.528583 8.044477 5.104320 7.701495 6.448046 5.874229 6.985367 3.856020 9.395996 2.464326 10.217353 2.819052 11.118111 1.411751 10.323138 2.443159 12.023279 0.000000 5.602330 4.535255 7.153642 4.698322 7.594987 6.196696 7.323339 5.734390 4.733662 8.243751 3.861743 9.588565 2.461016 10.662839 2.818463 9.961035 1.413248 11.919415 2.443583 11.291557 0.000000 7.128643 8.022226 5.166160 8.574221 5.419287 7.997572 6.609859 6.609726 7.703692 4.374951 9.970306 2.853484 10.914461 2.449941 11.757433 2.450472 11.172203 1.413082 12.747599 1.415320 12.209609 0.000000 6.055915 5.571152 7.855326 5.182910 8.279690 6.656960 7.790383 6.370945 5.501080 8.802741 4.373345 10.233248 2.850222 11.241213 2.448848 10.735584 2.451956 12.561536 1.414297 12.107165 1.414011 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3.768173 2.833814 5.173751 2.707969 6.024923 4.204468 6.419409 5.100470 6.832943 5.040509 7.494953 6.465085 7.850493 6.417104 8.150910 7.032522 4.383095 3.083023 3.631197 2.447415 0.000000 4.773506 4.334389 4.464994 2.166436 3.550640 1.107404 2.180960 4.090667 3.437546 5.393755 2.809669 6.443185 4.100051 6.703013 4.508693 7.497703 5.287460 7.913885 5.893056 8.596505 6.508460 8.785441 6.769351 5.267341 2.439716 4.295702 3.702692 1.780229 0.000000 4.876651 4.901638 3.508754 3.567682 2.178870 2.155367 1.106827 4.004234 4.033375 4.106034 4.730254 4.714817 6.053792 4.636556 6.636647 5.861157 6.998222 5.715182 7.960297 6.746956 8.264434 6.687630 8.694327 4.325404 3.862123 2.347383 2.682443 2.516593 2.406583 0.000000 3.381176 4.410396 2.729645 2.904369 2.203332 2.195357 1.110252 2.828109 3.270891 3.095192 4.362020 4.166958 5.367800 4.403413 5.799314 5.389811 6.277820 5.729930 6.981996 6.517933 7.384754 6.666515 7.699409 3.791793 2.763582 2.716757 3.081910 3.102139 2.550246 1.768734 0.000000 3.053752 5.154566 2.181366 4.638288 2.786817 4.380835 3.097113 2.886048 4.205273 1.106835 6.191137 2.169434 6.926886 2.662368 7.420188 3.454353 7.492328 4.070418 8.365712 4.626175 8.430148 4.876575 8.835446 3.088202 4.412536 2.799152 3.848760 5.106882 4.980462 3.667199 2.479391 0.000000 2.496008 4.844635 2.167459 5.057511 3.531413 5.254282 4.260380 2.630709 4.155365 1.105895 6.514091 2.174162 6.991484 3.349819 7.591600 2.797445 7.232942 4.550908 8.342614 4.157417 8.017465 4.878251 8.542845 2.581905 4.874094 3.727180 4.337965 5.884980 6.036178 5.053328 3.809147 1.770651 0.000000 5.265431 3.926338 5.627651 2.163943 5.096581 2.638421 4.167042 4.732935 3.472910 6.827234 1.107399 8.030681 2.165406 8.598297 2.710031 8.850574 3.401502 9.831332 4.094581 10.050595 4.580809 10.501312 4.862284 6.173596 2.621381 6.074326 4.897688 2.750894 2.438706 4.681059 4.527963 6.648865 7.211950 0.000000 4.941186 2.580226 5.053897 2.168681 4.676521 2.905682 4.295694 4.209334 2.690103 6.474561 1.105791 7.569968 2.169837 8.321684 3.425124 8.136239 2.696790 9.466650 4.606226 9.301015 4.091196 9.915305 4.875241 5.294048 3.083398 5.709598 4.184307 2.615108 3.342023 4.971217 4.871791 6.590571 6.816968 1.784295 0.000000 5.406126 6.876691 3.753070 6.432004 3.645026 5.665592 4.119880 4.976217 6.081547 2.768058 7.936041 2.177165 8.927408 1.097558 9.487086 3.433030 9.556503 2.177987 10.557285 3.916553 10.620202 3.441868 11.088303 4.329307 6.399481 2.859006 4.579535 6.140362 6.170722 4.066471 3.842504 2.414667 3.629105 8.237401 8.185921 0.000000 5.432247 5.252738 6.737253 3.411968 6.638901 4.379920 5.603730 5.484924 4.604016 7.621194 2.752891 9.042931 2.180141 9.691106 1.098042 9.925078 3.436054 11.049643 2.176203 11.253113 3.916463 11.771209 3.441243 7.412163 2.983024 7.637566 6.740982 4.946726 4.012680 6.245123 5.468101 7.299618 7.714474 2.518749 3.755814 9.253346 0.000000 4.551379 5.502795 3.185147 6.612725 4.302280 6.655181 5.652013 4.203017 5.368544 2.752836 7.907297 2.180917 8.513211 3.433819 9.418221 1.097779 8.473452 3.918267 10.196453 2.174698 9.329837 3.442108 10.158608 2.592152 6.810883 4.156115 4.663583 6.892869 7.630601 6.282713 5.656944 3.804138 2.669434 8.703367 7.849921 4.342595 9.687540 0.000000 4.900684 2.700078 5.755145 3.551771 6.021564 4.878380 5.990595 4.574009 3.285890 7.083304 2.761372 8.262739 2.174966 9.315180 3.432417 8.553796 1.096037 10.471577 3.919794 9.796012 2.180444 10.692244 3.445088 5.746661 4.067512 7.102298 5.600763 4.828641 5.439968 6.900748 6.324800 7.411709 7.055121 3.721811 2.481616 9.363185 4.340663 7.967106 0.000000 7.581374 8.679874 5.637951 8.629556 5.474502 7.766965 6.249482 7.061901 8.114104 4.740687 10.071288 3.454373 11.141265 2.178674 11.827991 3.916549 11.660358 1.095992 12.918322 3.438436 12.765291 2.179100 13.361421 5.817906 8.747773 4.455383 6.121478 8.008371 8.328646 6.022394 6.208298 4.755376 5.474199 10.393172 10.148160 2.504076 11.638822 5.014215 11.317860 0.000000 6.538327 6.657954 8.389214 5.425032 8.638911 6.674296 7.791060 6.941311 6.208512 9.159788 4.730839 10.654636 3.454188 11.470741 2.178109 11.401550 3.919882 12.855883 1.096109 12.791166 3.438466 13.469354 2.180023 8.954684 4.893130 9.676583 8.755579 7.239560 6.450259 8.555791 7.526082 8.924936 8.978993 4.799930 5.558546 11.115183 2.502986 10.989694 5.015891 13.533630 0.000000 6.993149 7.632386 5.272668 8.761082 5.929063 8.512480 7.347587 6.535580 7.589741 4.728347 10.044443 3.453793 10.807681 3.914997 11.768576 2.176181 10.785552 3.437435 12.620703 1.095974 11.708505 2.180110 12.595702 4.666466 9.049292 5.377895 6.180863 8.595541 9.458317 7.692438 7.465973 5.588050 4.887129 10.762426 9.874709 5.012477 11.983075 2.500030 10.187866 4.346106 13.426521 0.000000 6.116612 4.906453 7.633660 5.520048 8.182829 7.017366 8.082230 6.257328 5.312620 8.730064 4.736762 10.013453 3.450228 11.167404 3.914433 10.242234 2.176030 12.374831 3.438166 11.541939 1.095982 12.549391 2.179293 7.643352 5.628500 9.269215 7.918022 7.163131 7.428097 9.053381 8.179890 9.029855 8.432930 5.527086 4.789095 11.219289 5.012433 9.519789 2.507355 13.270874 4.346365 11.863445 0.000000 8.214833 8.997755 6.225126 9.609165 6.403284 8.980976 7.595496 7.680481 8.734940 5.470668 10.980715 3.949208 11.954175 3.444433 12.822010 3.443952 12.193449 2.181454 13.823162 2.182968 13.241862 1.095725 14.023425 5.954275 9.858325 5.504617 6.795234 9.075025 9.758365 7.596417 7.692676 5.952623 5.953435 11.498028 10.881393 4.348155 12.833816 4.346778 11.676673 2.514155 14.554431 2.514085 13.556919 0.000000 6.841948 6.532928 8.774096 6.242531 9.287769 7.729049 8.823145 7.269575 6.494501 9.651132 5.469238 11.089409 3.946123 12.133179 3.443050 11.549669 3.445597 13.455908 2.182020 12.928050 2.182182 13.825626 1.095901 9.060262 5.953909 10.375205 9.245230 8.124070 7.829969 9.741391 8.679125 9.693571 9.304737 5.937535 5.951365 11.996459 4.346973 10.924208 4.351331 14.275092 2.514064 13.381680 2.513796 14.888107 0.000000 C21H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,23,18,20,19,21,7,14,16,15,17,5,6,10,11,12,13,3,4,8,9,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.1,23.1/rA:45O1O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s1s3;s2s4s8;s3;s4;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s3;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7567137 0.0998868 0.0955694 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13799 LenP2D= 43234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.08D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 256 256 256 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -962.167749664873 -962.302256455138 -0.134506790265 -962.404749203460 -0.102492748322 -961.725021235280 0.679727968180 -962.527810754569 -0.802789519289 -962.581738965004 -0.053928210436 -962.581957752895 -0.000218787891 -962.582056459023 -0.000098706128 -962.582071537534 -0.000015078511 -962.582261887503 -0.000190349970 -962.582261335388 0.000000552115 -962.582262436270 -0.000001100882 -962.582262492564 -0.000000056294 -962.582262579704 -0.000000087140 -962.582262581912 -0.000000002209 -962.582262581975 -0.000000000062 -962.582262581982 -0.000000000007 -962.582262582016 -0.000000000035 -962.582262582 18 9.575494213437e+02 -5.783895970983e+03 2.091216201325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133280. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.69D+02 7.39D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.35D+02 2.41D+00. 135 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 3.10D-01 5.70D-02. 135 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.16D-04 9.34D-04. 84 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.19D-08 1.68D-05. 5 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.08D-12 9.09D-08. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 9.19D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 632 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.423 -22.038 203.823 26.430 20.116 169.381 415.028 -58.404 404.870 69.560 65.858 364.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4848.700S Mon Mar 5 21:33:47 2018 -18.78041 -18.77937 -10.00305 -10.00289 -9.92863 -9.92715 -9.91963 -9.91917 -9.91364 -9.91197 -9.91043 -9.91026 -9.90995 -9.90873 -9.90841 -9.90752 -9.90715 -9.90536 -9.90147 -9.90026 -9.89993 -9.89942 -9.89544 -0.98195 -0.96362 -0.78416 -0.77585 -0.76453 -0.74091 -0.70551 -0.68407 -0.67717 -0.67159 -0.66726 -0.63100 -0.61683 -0.58195 -0.56523 -0.54919 -0.53996 -0.53351 -0.51861 -0.50570 -0.46681 -0.46314 -0.45542 -0.45022 -0.43495 -0.42215 -0.40992 -0.40782 -0.40603 -0.40141 -0.39550 -0.38601 -0.37944 -0.37599 -0.37497 -0.36883 -0.36550 -0.35864 -0.35302 -0.34564 -0.33843 -0.33419 -0.32327 -0.31890 -0.31547 -0.30982 -0.30600 -0.30193 -0.30126 -0.29775 -0.29266 -0.28923 -0.28252 -0.25233 -0.22952 -0.22380 -0.21952 -0.21437 -0.19476 -0.09869 -0.07468 -0.04240 -0.03932 -0.03271 -0.03076 0.07231 0.07725 0.07886 0.08715 0.09050 0.09398 0.09698 0.10250 0.10526 0.11080 0.11437 0.12331 0.12600 0.12814 0.13499 0.13748 0.14199 0.14494 0.15060 0.15182 0.15476 0.16383 0.16480 0.16836 0.17251 0.17954 0.18402 0.19082 0.19278 0.20162 0.20761 0.21250 0.21516 0.21629 0.22380 0.23926 0.23989 0.25046 0.25535 0.26349 0.26646 0.26823 0.27600 0.28144 0.28477 0.28699 0.29599 0.29869 0.30687 0.31383 0.32090 0.32684 0.33076 0.33458 0.34087 0.34545 0.34795 0.35162 0.35353 0.35907 0.36759 0.36885 0.37123 0.37522 0.38009 0.38083 0.38851 0.39338 0.39819 0.40156 0.40284 0.41219 0.41593 0.41731 0.42425 0.42761 0.43337 0.43795 0.44534 0.44867 0.45578 0.46205 0.47583 0.47868 0.48346 0.49574 0.49987 0.50892 0.51318 0.51885 0.53772 0.54387 0.55416 0.55585 0.57340 0.57732 0.60449 0.60670 0.61657 0.62351 0.62551 0.63235 0.63866 0.65511 0.65959 0.67169 0.67746 0.68468 0.70407 0.72051 0.72503 0.74621 0.76871 0.77838 0.78625 0.80993 0.82192 0.84924 0.87055 0.88276 0.88945 0.90043 0.91169 0.91736 0.92533 0.93004 0.93296 0.94598 0.96902 0.97710 0.99076 1.00055 1.02170 1.03616 1.04079 1.04798 1.06978 1.08183 1.10354 1.11045 1.12555 1.13536 1.15348 1.16308 1.16324 1.17289 1.18352 1.20324 1.21123 1.24786 1.25553 1.28780 1.30671 1.32263 1.34615 1.37228 1.41481 1.46649 1.47755 1.49869 1.53782 1.69926 1.72934 22.31767 22.33890 22.41317 22.52544 22.54002 22.54751 22.55247 22.56068 22.58713 22.59154 22.62545 22.64257 22.66572 22.67443 22.67894 22.68202 22.68920 22.69234 22.70219 22.77431 22.78578 41.52391 41.53943 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.164835 -0.189307 -0.152141 -0.153644 -0.434293 -0.438231 -0.422476 0.051329 0.088670 -0.620776 -0.613916 0.505931 0.496975 -0.435379 -0.417866 -0.400286 -0.402799 -0.229388 -0.228356 -0.233157 -0.231669 -0.242215 -0.240219 0.275455 0.281597 0.241556 0.220267 0.222358 0.218314 0.211445 0.209049 0.217139 0.257216 0.207308 0.241941 0.233414 0.225887 0.234279 0.257035 0.225371 0.221892 0.226150 0.224431 0.229331 0.226612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.164835 -0.189307 0.123314 0.127953 0.027530 0.002441 -0.001982 0.051329 0.088670 -0.146421 -0.164666 0.505931 0.496975 -0.201965 -0.191979 -0.166008 -0.145763 -0.004017 -0.006464 -0.007007 -0.007238 -0.012884 -0.013606 0.00000 -7.07456212e-01 1.35324348e+00 -1.77808277e-02 2.86423429e+02 -2.20380299e+01 2.03823299e+02 2.64304248e+01 2.01163047e+01 1.69381062e+02 -3.0864 0.0006 0.0009 0.0010 3.3935 10.3379 16.6312 20.8764 28.7945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2932 18.8184 28.3358 30.1341 48.4452 60.8245 72.4775 97.7329 126.4660 146.2076 173.9437 197.7777 205.3747 239.8487 253.9661 274.0402 332.4688 340.0580 347.1130 361.9496 368.2651 403.2107 404.4488 422.9600 472.8617 493.7238 516.8026 552.7678 577.6910 617.4197 618.6786 626.7560 640.3230 705.2976 705.8560 727.9053 746.3258 758.6716 761.1677 784.7206 808.7502 840.1786 844.5861 854.1293 855.7647 859.1738 884.5993 917.1745 921.2194 927.2906 938.7936 976.1546 978.0275 989.7358 990.0374 994.1499 995.1912 995.8129 1009.3742 1025.1005 1027.4869 1029.9352 1053.5582 1060.6810 1081.2319 1091.9576 1111.0459 1141.2932 1159.6642 1171.8189 1172.1895 1180.6652 1187.4989 1188.4132 1190.3251 1205.7663 1215.8522 1217.4786 1234.9083 1255.9233 1271.7580 1284.7594 1309.3236 1319.0410 1325.0655 1333.4264 1335.2995 1339.8232 1341.9983 1363.0576 1382.2478 1383.6980 1439.8847 1442.6674 1458.0742 1463.6084 1465.9378 1469.9703 1473.9254 1483.9804 1484.5282 1592.1348 1593.7594 1603.1805 1606.5140 1614.2154 1615.2798 2956.6212 2969.8993 2973.9802 2988.4573 2992.2005 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