Gaussian 09 GINC-KIMIK2063 CBGUSER 000272850 EM64L-G09RevD.01 14-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 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,5,6,12,14,13,15,9,10,3,4,7,8,11,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,21.1/rA:43O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5;s6;s1s9s10;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25433.inp" -scrdir="/scratch/" chk=000272850.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 000272850 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 11 3 4 7 8 5 22 23 6 24 25 9 26 27 10 28 29 12 14 13 15 11 30 31 11 32 33 16 34 17 35 18 36 19 37 20 38 21 39 20 40 21 41 42 43 1.2108 1.5519 1.5543 1.5335 1.5357 1.5332 1.111 1.1102 1.5346 1.1085 1.1117 1.535 1.1092 1.1113 1.5341 1.1095 1.1094 1.4075 1.4009 1.4074 1.4009 1.5159 1.1092 1.1093 1.5182 1.1117 1.1065 1.3951 1.0904 1.3951 1.0903 1.3993 1.0898 1.3997 1.0899 1.3997 1.0889 1.3996 1.0888 1.396 1.0887 1.3959 1.0889 1.0875 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 9 9 26 4 4 4 10 10 28 2 2 12 2 2 13 5 5 5 11 11 30 6 6 6 11 11 32 1 1 9 7 7 16 8 8 17 7 7 18 8 8 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 4 7 8 7 8 8 5 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 12 14 14 13 15 15 11 30 31 30 31 31 11 32 33 32 33 33 9 10 10 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43 112.1006 106.7896 111.1393 111.8057 106.1772 108.8459 116.1856 108.319 109.4692 107.8959 109.2476 105.1419 114.7197 108.5843 109.1732 109.1504 109.6576 105.1123 115.0381 109.9887 107.9414 108.8581 108.619 106.0029 114.012 110.7491 109.0783 109.4757 108.2735 104.8159 118.8038 122.5137 118.6541 118.8556 122.4323 118.6803 111.3414 109.6395 109.4199 111.0136 109.0401 106.2444 112.525 109.0912 110.5489 108.7468 110.129 105.5387 122.0623 121.0732 116.8514 120.6839 119.7991 119.5151 120.7058 119.8393 119.4529 120.6348 120.4094 118.9552 120.5642 120.7745 118.6611 120.2203 119.8598 119.9199 120.2019 119.8731 119.925 120.3149 119.6784 120.0066 120.3698 119.6082 120.022 119.4904 120.1744 120.3352 119.4765 120.1905 120.3329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 14 14 2 2 12 12 2 2 15 15 2 2 13 13 5 5 30 30 31 31 6 6 32 32 33 33 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 12 14 12 14 12 14 13 15 13 15 13 15 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 11 32 33 11 32 33 11 32 33 16 34 16 34 18 36 18 36 17 35 17 35 19 37 19 37 1 10 1 10 1 10 1 9 1 9 1 9 20 38 20 38 21 39 21 39 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 43 -63.6445 174.7865 60.6517 59.1269 -62.4421 -176.5769 177.7087 56.1397 -57.9951 -51.1396 -173.5377 72.3756 -171.0242 66.5777 -47.509 70.3997 -51.9984 -166.0852 72.6306 -105.403 -164.414 17.5524 -47.4367 134.5297 -162.5843 19.496 75.263 -102.6567 -45.2478 136.8326 68.4993 -54.8356 -170.0578 -169.7075 66.9576 -48.2647 -55.9108 -179.2457 65.5321 106.7801 -17.212 -132.0698 -131.1285 104.8795 -9.9784 -16.4759 -140.468 104.6741 41.4164 -81.8271 162.0217 165.3506 42.1071 -74.0441 -79.6578 157.0987 40.9475 -64.2613 174.9602 59.3348 60.4134 -60.365 -175.9905 174.1424 53.364 -62.2615 -178.5282 1.9876 -0.4177 -179.9019 178.5197 -1.2138 0.4832 -179.2503 -178.4333 2.0838 -0.4346 -179.9176 178.3622 -1.45 0.439 -179.3732 71.6854 -109.6199 -165.8594 12.8354 -49.1428 129.5519 -109.2198 72.0717 11.7561 -166.9524 126.9509 -51.7576 0.1247 -179.835 179.6104 -0.3493 0.1803 -179.7852 179.6652 -0.3003 -0.2575 179.7951 179.4798 -0.4676 -0.191 179.8699 179.6251 -0.314 0.1095 -179.9175 -179.9308 0.0422 0.0761 -179.9577 -179.9584 0.0078 -0.0441 179.983 179.9031 -0.0698 -0.0712 179.9626 179.8676 -0.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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= 14535 NPrTT= 73660 LenC2= 13358 LenP2D= 43550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.86D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00302 0.00392 0.00520 0.00603 0.00683 0.01088 0.01323 0.01687 0.01992 0.02034 0.02067 0.02071 0.02079 0.02101 0.02103 0.02109 0.02112 0.02115 0.02117 0.02120 0.02123 0.02128 0.02131 0.02134 0.02174 0.02306 0.03219 0.03294 0.03555 0.04054 0.04461 0.04631 0.04664 0.04766 0.04978 0.05273 0.05754 0.05957 0.06793 0.07481 0.07862 0.08312 0.08618 0.08874 0.08904 0.08966 0.09217 0.09246 0.09554 0.12432 0.12622 0.12875 0.14488 0.15725 0.15987 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16016 0.16031 0.16115 0.16850 0.19059 0.21449 0.21994 0.21999 0.22001 0.22010 0.23552 0.23725 0.24409 0.25028 0.25511 0.26305 0.26418 0.27637 0.28053 0.28332 0.28474 0.29087 0.29750 0.30396 0.31621 0.32066 0.32397 0.32480 0.32541 0.32619 0.32656 0.32678 0.32691 0.32832 0.32843 0.32960 0.34231 0.34410 0.34770 0.34776 0.34936 0.34945 0.34958 0.34988 0.35099 0.35119 0.35497 0.36743 0.41438 0.41473 0.42163 0.42449 0.45093 0.45539 0.45875 0.45944 0.45960 0.46068 0.46301 0.48057 0.83103 RFO step: Lambda=-1.23733947D-07. 1 2 0.00110578 0.00000055 0.00000035 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.38706 2.96094 2.97208 2.93924 2.94622 2.92648 2.09275 2.09123 2.93779 2.08992 2.08580 2.95635 2.09014 2.09012 2.95502 2.09006 2.09048 2.68909 2.67884 2.68827 2.67956 2.89554 2.08372 2.09071 2.88848 2.08814 2.09559 2.66341 2.07251 2.66282 2.07297 2.67566 2.06772 2.67584 2.06733 2.67505 2.07121 2.67477 2.07126 2.66600 2.07157 2.66600 2.07145 2.07058 2.07067 1.95059 1.88440 1.92638 1.94631 1.86170 1.89408 2.06510 1.87706 1.90968 1.87115 1.88359 1.84512 2.02023 1.87427 1.91577 1.90552 1.89434 1.84586 2.03219 1.92711 1.85955 1.89871 1.87070 1.86776 2.01512 1.93221 1.90051 1.91023 1.85264 1.84370 2.07053 2.16038 2.05202 2.06901 2.16031 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0.00004 0.00006 0.00003 0.00006 0.00002 0.00004 0.00004 -0.00006 0.00008 0.00035 -0.00024 0.00012 -0.00025 -0.00002 -0.00001 0.00004 0.00005 -0.00008 0.00004 -0.00010 -0.00003 -0.00003 -0.00006 0.00015 0.00008 0.00004 0.00010 -0.00008 -0.00008 -0.00002 0.00004 0.00015 0.00000 0.00000 0.00001 -0.00013 -0.00005 0.00001 -0.00005 0.00004 -0.00019 0.00021 -0.00001 0.00020 0.00017 -0.00015 -0.00020 -0.00019 0.00016 0.00056 0.00014 0.00023 -0.00016 -0.00079 0.00000 0.00009 0.00009 -0.00017 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00005 0.00001 -0.00005 -0.00024 -0.00028 -0.00033 -0.00029 -0.00033 -0.00039 -0.00010 0.00007 0.00001 0.00001 0.00017 0.00011 0.00037 0.00054 0.00048 0.00050 -0.00003 0.00033 -0.00021 0.00018 -0.00036 0.00108 0.00051 0.00087 0.00031 0.00122 0.00066 0.00015 0.00013 0.00008 0.00015 0.00014 0.00009 0.00018 0.00017 0.00012 -0.00011 -0.00023 -0.00017 -0.00026 -0.00038 -0.00032 -0.00012 -0.00024 -0.00018 0.00015 0.00014 -0.00005 0.00025 0.00025 0.00005 0.00025 0.00024 0.00004 0.00037 0.00010 -0.00010 0.00049 0.00022 0.00001 0.00036 0.00009 -0.00011 -0.00035 -0.00020 0.00016 0.00030 0.00035 0.00031 -0.00018 -0.00022 -0.00033 -0.00004 0.00020 0.00049 0.00029 0.00017 -0.00027 -0.00039 0.00106 0.00071 0.00127 0.00092 0.00124 0.00089 -0.00128 -0.00093 -0.00086 -0.00051 -0.00137 -0.00102 -0.00001 -0.00001 -0.00016 -0.00016 0.00002 0.00003 -0.00027 -0.00026 0.00006 0.00010 0.00010 0.00014 0.00011 0.00015 0.00023 0.00027 -0.00012 0.00011 -0.00011 0.00012 -0.00019 -0.00001 -0.00019 -0.00001 0.00009 -0.00014 0.00005 -0.00018 0.00012 -0.00005 0.00008 -0.00010 0.00007 0.00004 -0.00003 -0.00009 0.00001 0.00005 -0.00001 0.00000 -0.00004 -0.00002 0.00004 -0.00009 -0.00004 0.00001 -0.00022 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00010 -0.00001 0.00003 0.00024 -0.00002 0.00007 0.00002 0.00003 0.00003 0.00003 0.00000 0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00003 0.00005 0.00002 0.00004 0.00002 0.00003 0.00003 0.00002 0.00006 0.00028 -0.00030 0.00012 -0.00017 0.00002 -0.00007 0.00004 0.00002 -0.00008 0.00007 -0.00004 -0.00008 0.00000 -0.00007 0.00012 0.00008 0.00005 0.00011 -0.00010 -0.00007 -0.00006 0.00006 0.00012 0.00000 -0.00002 0.00005 -0.00016 -0.00001 0.00006 -0.00009 0.00004 -0.00016 0.00020 -0.00002 0.00012 0.00021 -0.00010 -0.00022 -0.00018 0.00017 0.00037 0.00015 0.00018 -0.00016 -0.00065 0.00011 0.00006 0.00009 -0.00013 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00022 -0.00020 -0.00027 -0.00054 -0.00052 -0.00059 -0.00056 -0.00054 -0.00061 0.00033 0.00051 0.00045 0.00045 0.00063 0.00057 0.00076 0.00093 0.00088 0.00098 0.00048 0.00085 0.00036 0.00071 0.00022 0.00131 0.00066 0.00105 0.00040 0.00144 0.00078 0.00016 0.00013 0.00005 0.00010 0.00007 -0.00001 0.00016 0.00012 0.00004 -0.00019 -0.00036 -0.00033 -0.00038 -0.00054 -0.00052 -0.00025 -0.00042 -0.00040 0.00003 0.00007 -0.00019 0.00015 0.00020 -0.00007 0.00016 0.00021 -0.00006 -0.00011 -0.00026 -0.00057 0.00003 -0.00012 -0.00043 -0.00005 -0.00019 -0.00050 -0.00026 -0.00004 0.00021 0.00042 0.00025 0.00018 -0.00024 -0.00031 -0.00036 -0.00002 0.00026 0.00060 0.00032 0.00018 -0.00033 -0.00046 0.00109 0.00055 0.00129 0.00075 0.00126 0.00073 -0.00090 -0.00036 -0.00059 -0.00005 -0.00090 -0.00036 0.00000 -0.00002 -0.00022 -0.00023 0.00000 0.00003 -0.00034 -0.00031 0.00007 0.00013 0.00014 0.00020 0.00013 0.00017 0.00026 0.00031 -0.00017 0.00004 -0.00016 0.00005 -0.00021 -0.00006 -0.00024 -0.00008 0.00014 -0.00007 0.00008 -0.00013 0.00015 -0.00001 0.00010 -0.00005 2.38714 2.96098 2.97205 2.93915 2.94623 2.92652 2.09274 2.09123 2.93775 2.08990 2.08584 2.95626 2.09010 2.09014 2.95480 2.09011 2.09046 2.68908 2.67882 2.68825 2.67960 2.89564 2.08372 2.09074 2.88871 2.08812 2.09566 2.66343 2.07253 2.66285 2.07300 2.67566 2.06777 2.67584 2.06732 2.67506 2.07124 2.67475 2.07129 2.66604 2.07159 2.66604 2.07147 2.07061 2.07069 1.95061 1.88446 1.92665 1.94601 1.86182 1.89391 2.06512 1.87699 1.90972 1.87117 1.88351 1.84520 2.02019 1.87419 1.91578 1.90546 1.89445 1.84594 2.03224 1.92722 1.85945 1.89864 1.87065 1.86782 2.01523 1.93221 1.90049 1.91028 1.85248 1.84369 2.07059 2.16029 2.05206 2.06885 2.16051 2.05322 1.94381 1.93833 1.88496 1.93187 1.88416 1.87803 2.00234 1.90041 1.88822 1.88018 1.89843 1.89173 2.10339 2.11476 2.06471 2.12049 2.08026 2.08227 2.12087 2.08050 2.08164 2.11546 2.10347 2.06420 2.11341 2.10585 2.06388 2.09801 2.08959 2.09557 2.09733 2.09041 2.09543 2.10202 2.08673 2.09444 2.10299 2.08513 2.09507 2.07827 2.10187 2.10303 2.07854 2.10231 2.10232 -1.10687 3.05527 1.05898 1.03950 -1.08154 -3.07783 3.10717 0.98613 -1.01016 -0.88407 -3.01712 1.26732 -2.99505 1.15508 -0.84367 1.22327 -0.90978 -2.90853 1.15113 -1.96591 -2.98287 0.18327 -0.93735 2.22879 -2.93959 0.24038 1.22100 -1.88222 -0.87770 2.30226 1.22512 -0.95081 -2.97315 -2.93407 1.17319 -0.84915 -0.95364 -3.12957 1.13128 1.80876 -0.37382 -2.39341 -2.35807 1.74254 -0.27706 -0.35378 -2.53636 1.72723 0.67800 -1.48379 2.74400 2.86843 0.70663 -1.34876 -1.40087 2.72052 0.66513 -1.08647 3.08863 1.03610 1.10740 -1.00068 -3.05322 3.08944 0.98136 -1.07117 -3.10744 0.05384 0.01113 -3.11077 3.10982 -0.04228 -0.00747 3.12362 -3.10039 0.06150 0.00520 -3.11609 3.10060 -0.05087 -0.00294 3.12878 1.26876 -1.84558 -2.84897 0.31987 -0.79773 2.37112 -1.87055 1.24361 0.24863 -2.92040 2.29564 -0.87339 -0.00566 -3.14078 3.11623 -0.01890 -0.00211 -3.13740 3.11917 -0.01612 -0.00166 3.13816 -3.13298 0.00684 -0.00241 3.14029 -3.13436 0.00833 -0.00376 -3.13856 3.13134 -0.00346 -0.00334 -3.13956 3.13193 -0.00429 0.00737 -3.14103 -3.13244 0.00235 0.00557 -3.14140 -3.13713 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.004534 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.352331e-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 R45 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 11 3 4 7 8 5 22 23 6 24 25 9 26 27 10 28 29 12 14 13 15 11 30 31 11 32 33 16 34 17 35 18 36 19 37 20 38 21 39 20 40 21 41 42 43 1.2632 1.5669 1.5728 1.5554 1.5591 1.5486 1.1074 1.1066 1.5546 1.1059 1.1038 1.5644 1.1061 1.106 1.5637 1.106 1.1062 1.423 1.4176 1.4226 1.418 1.5323 1.1027 1.1064 1.5285 1.105 1.1089 1.4094 1.0967 1.4091 1.097 1.4159 1.0942 1.416 1.094 1.4156 1.096 1.4154 1.0961 1.4108 1.0962 1.4108 1.0962 1.0957 1.0957 -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 = -0.0001|-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 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 3 3 3 4 4 7 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 9 9 26 4 4 4 10 10 28 2 2 12 2 2 13 5 5 5 11 11 30 6 6 6 11 11 32 1 1 9 7 7 16 8 8 17 7 7 18 8 8 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 4 7 8 7 8 8 5 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 12 14 14 13 15 15 11 30 31 30 31 31 11 32 33 32 33 33 9 10 10 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43 111.7607 107.9682 110.3733 111.5153 106.6676 108.5228 118.3214 107.5475 109.4166 107.2092 107.9216 105.7178 115.7508 107.3877 109.7658 109.1785 108.5374 105.7599 116.4358 110.4155 106.5444 108.7882 107.1834 107.0147 115.4577 110.7075 108.8913 109.4482 106.1485 105.6362 118.6325 123.7807 117.5721 118.5454 123.7766 117.6421 111.3655 111.0464 108.0063 110.7004 107.9646 107.5933 114.7044 108.8774 108.1768 107.7354 108.8093 108.3818 120.512 121.1619 118.3065 121.4959 119.1896 119.3052 121.5145 119.2062 119.2695 121.2083 120.5217 118.2674 121.0901 120.6554 118.2522 120.2077 119.7247 120.0666 120.1689 119.7713 120.0589 120.4365 119.5617 120.0017 120.4913 119.4699 120.0388 119.0763 120.4285 120.4942 119.0922 120.4544 120.4528 -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 = 0.0001|-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 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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 4 4 8 8 3 3 4 4 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 14 14 2 2 12 12 2 2 15 15 2 2 13 13 5 5 30 30 31 31 6 6 32 32 33 33 7 7 34 34 8 8 35 35 7 7 36 36 8 8 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 12 14 12 14 12 14 13 15 13 15 13 15 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 11 32 33 11 32 33 11 32 33 16 34 16 34 18 36 18 36 17 35 17 35 19 37 19 37 1 10 1 10 1 10 1 9 1 9 1 9 20 38 20 38 21 39 21 39 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 -63.4066 175.0658 60.6906 59.5901 -61.9374 -176.3127 178.0598 56.5323 -57.843 -50.6723 -172.8974 72.5859 -171.6296 66.1452 -48.3715 70.0448 -52.1803 -166.697 65.899 -112.6662 -170.9548 10.4801 -53.7468 127.6881 -168.5013 13.735 69.8977 -107.866 -50.3712 131.8651 70.1847 -54.4848 -170.3516 -168.1157 67.2147 -48.652 -54.6484 -179.3179 64.8153 103.6454 -21.3976 -137.1134 -135.0858 99.8712 -15.8446 -20.2554 -145.2984 98.9858 38.8452 -85.0191 157.2307 164.3399 40.4755 -77.2746 -80.2732 155.8624 38.1123 -62.2439 176.9806 59.3968 63.4476 -57.3279 -174.9118 177.0145 56.239 -61.3449 -178.0287 3.087 0.6259 -178.2584 178.1654 -2.4328 -0.4139 178.9879 -177.619 3.5246 0.2828 -178.5736 177.6327 -2.925 -0.1498 179.2925 72.6319 -105.7758 -163.3079 18.2844 -45.7787 135.8136 -107.1228 71.274 14.2793 -167.3239 131.5823 -50.0209 -0.3241 -179.9526 178.559 -1.0695 -0.1209 -179.7614 178.7348 -0.9058 -0.0994 179.7955 -179.5143 0.3806 -0.1453 179.9152 -179.6006 0.4599 -0.2058 -179.8285 179.4215 -0.2013 -0.1795 -179.8803 179.46 -0.2408 0.4141 -179.9634 -179.4803 0.1422 0.3107 -179.9885 -179.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 AuxInfo=1/0/N:20,21,16,18,17,19,5,6,12,14,13,15,9,10,3,4,7,8,11,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,21.1/rA:43O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5;s6;s1s9s10;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.432667 0.000000 3.447901 1.551923 0.000000 4.173852 1.554261 2.576668 0.000000 3.091711 2.618966 1.533164 3.181489 0.000000 3.392468 2.601035 3.036959 1.534554 3.672055 0.000000 5.552388 1.533513 2.476900 2.556976 3.018603 3.942030 0.000000 5.329609 1.535689 2.546723 2.470643 3.952700 3.102182 2.496287 0.000000 2.390110 3.267637 2.588247 3.060740 1.535041 3.231810 3.850071 4.659828 0.000000 2.380872 3.604012 3.529621 2.573803 3.577472 1.534145 4.796073 4.440676 2.584885 0.000000 1.210835 3.591914 2.909431 3.119750 2.519488 2.538298 4.646729 4.660364 1.515861 1.518176 0.000000 6.487995 2.532343 3.116091 3.848516 3.766728 5.119990 1.407532 2.922395 4.919407 6.030677 5.735216 0.000000 6.614707 2.534834 3.836424 3.134202 5.119282 3.954516 2.907295 1.407432 5.755767 5.406742 5.840446 3.161493 0.000000 6.002224 2.573624 3.466175 2.903238 3.480293 4.401069 1.400884 3.695727 3.928373 5.029032 4.953923 2.415502 3.876591 0.000000 5.247892 2.574561 2.893107 3.434853 4.420778 3.502639 3.707960 1.400891 5.176432 4.743980 4.872923 3.911881 2.415750 4.984920 0.000000 7.633972 3.826023 4.365472 4.979763 4.712162 6.358550 2.435459 4.257312 5.836330 7.191552 6.848530 1.395078 4.240456 2.791365 5.267199 0.000000 7.614531 3.828590 4.966349 4.374257 6.358040 4.921791 4.247494 2.435624 7.022394 6.431740 6.948609 4.251843 1.395062 5.232589 2.792283 5.223139 0.000000 7.229353 3.855906 4.624643 4.294245 4.489378 5.798681 2.432790 4.823017 5.032659 6.378621 6.212582 2.789075 4.798412 1.399345 6.108773 2.414874 6.049237 0.000000 6.466191 3.857102 4.282698 4.596554 5.813796 4.568797 4.832782 2.432258 6.559468 5.888372 6.161106 4.837212 2.788279 6.101352 1.399712 6.087484 2.414566 7.135287 0.000000 7.966423 4.350526 4.996750 5.164873 5.025107 6.649820 2.817828 5.055143 5.890152 7.346142 7.059849 2.422995 4.955275 2.424676 6.232004 1.399658 6.050148 1.396003 7.135040 0.000000 7.555664 4.352662 5.151634 4.985749 6.656194 5.187083 5.056139 2.817810 7.372841 6.645775 7.091624 4.984183 2.422709 6.210425 2.425569 6.073718 1.399603 7.115893 1.395900 7.061914 0.000000 4.242914 2.174072 1.110986 3.520054 2.152140 4.038505 2.707355 2.739945 3.509582 4.606580 3.899562 2.802978 3.972980 3.884007 2.872279 4.009616 4.964089 4.829831 4.138754 4.887011 5.036807 0.000000 2.811021 2.188506 1.110210 2.824096 2.169188 2.685158 3.451371 2.772642 2.809847 3.099383 2.528715 4.099138 4.163622 4.431023 2.660632 5.406316 5.122306 5.665188 4.000595 6.079552 5.062382 1.763866 0.000000 5.217551 2.177766 3.518677 1.108497 4.209991 2.167874 2.842223 2.612494 4.102284 3.369534 4.158801 4.063520 2.744840 3.030043 3.730031 5.086072 3.909451 4.307812 4.655609 5.191095 4.735204 4.329066 3.792495 0.000000 4.132787 2.187812 2.919263 1.111690 2.960619 2.176803 2.702812 3.434200 2.525013 2.580946 2.952368 4.100432 4.041896 2.549439 4.441702 5.037775 5.351326 3.884362 5.661885 4.956899 6.048460 3.913765 3.331421 1.762717 0.000000 4.132447 2.845917 2.177996 3.514714 1.109233 4.364704 2.638874 4.252926 2.165056 4.377125 3.455764 3.282532 5.221733 2.842344 4.952512 3.965023 6.524341 3.611340 6.314174 4.111371 6.997137 2.533959 3.092089 4.392152 3.118347 0.000000 3.066609 3.537374 2.152959 4.208488 1.111286 4.488320 3.936652 4.692900 2.163465 4.233493 2.920552 4.425662 5.943335 4.475974 4.905230 5.306623 7.094869 5.351416 6.254545 5.723368 7.233087 2.379481 2.514484 5.259167 4.041810 1.773419 0.000000 3.320281 2.629679 2.794474 2.189101 3.750279 1.109484 4.142153 2.743561 3.636589 2.172452 2.791178 5.101163 3.792499 4.904601 2.710496 6.440191 4.584984 6.288925 3.741742 6.952300 4.569577 3.626699 2.140195 2.825035 3.024111 4.569748 4.389881 0.000000 4.273427 3.400628 4.077127 2.167636 4.760728 1.109432 4.656636 3.591681 4.235353 2.156801 3.476360 5.835438 4.134382 5.019751 3.978190 7.042011 4.919100 6.385606 4.790016 7.282725 5.213752 5.027079 3.709834 2.268160 2.812403 5.391277 5.596826 1.758212 0.000000 3.274214 3.172788 3.024059 2.639942 2.175099 3.123568 3.543337 4.633776 1.109152 2.632179 2.175743 4.781302 5.516986 3.288980 5.404814 5.596577 6.844057 4.393875 6.757241 5.440656 7.386143 4.000378 3.417983 3.521436 1.778674 2.387983 3.057227 3.810448 3.980980 0.000000 2.664133 4.319436 3.507832 4.137657 2.172350 4.258078 4.729273 5.730846 1.109260 3.363671 2.150672 5.709373 6.830136 4.655779 6.206093 6.483692 8.107932 5.581486 7.593414 6.432915 8.446976 4.282784 3.717105 5.145986 3.482013 2.590548 2.375029 4.659917 5.218486 1.774545 0.000000 2.509594 4.509572 4.348245 3.516214 4.481742 2.169108 5.808521 5.120490 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0.000000 2.435198 3.662279 3.556070 2.636658 3.604398 1.563731 4.880770 4.509810 2.627801 0.000000 1.263180 3.681065 2.963905 3.213180 2.557706 2.603750 4.769861 4.748403 1.532255 1.528516 0.000000 6.549972 2.562291 3.108520 3.902478 3.767144 5.198320 1.423004 3.004746 4.991080 6.094576 5.799900 0.000000 6.673047 2.563997 3.881884 3.126226 5.209234 3.943054 2.975710 1.422570 5.892591 5.428654 5.908413 3.371817 0.000000 6.275026 2.623095 3.599271 2.944033 3.729929 4.477088 1.417580 3.709800 4.241828 5.187171 5.190941 2.429377 3.856744 0.000000 5.346873 2.626678 2.924378 3.546886 4.470417 3.673704 3.736115 1.417961 5.312809 4.892547 5.009312 3.930895 2.430230 5.025412 0.000000 7.732157 3.876123 4.391297 5.053215 4.753239 6.454318 2.471234 4.342366 5.942743 7.283273 6.945170 1.409416 4.451899 2.816047 5.285039 0.000000 7.674739 3.878187 5.030931 4.392148 6.459678 4.934168 4.322730 2.470809 7.169588 6.469622 7.028598 4.472479 1.409105 5.211267 2.817529 5.447910 0.000000 7.506112 3.919677 4.756642 4.357089 4.728669 5.891694 2.468664 4.860346 5.332684 6.545955 6.449667 2.810351 4.830729 1.415896 6.147777 2.436231 6.070529 0.000000 6.556052 3.922476 4.336267 4.705064 5.882642 4.724904 4.880818 2.467642 6.704876 6.030344 6.294547 4.909443 2.809559 6.131636 1.415991 6.149717 2.436300 7.168008 0.000000 8.164394 4.419012 5.087133 5.245764 5.173803 6.755942 2.865099 5.126748 6.096806 7.485737 7.234888 2.449073 5.091626 2.453345 6.266240 1.415575 6.184554 1.410786 7.186345 0.000000 7.631047 4.421339 5.222988 5.058063 6.752713 5.274829 5.128188 2.864049 7.527942 6.738862 7.202612 5.146968 2.448196 6.219209 2.454098 6.230929 1.415426 7.145430 1.410785 7.161319 0.000000 4.283317 2.174346 1.107436 3.534278 2.153941 4.082464 2.738824 2.742213 3.549751 4.628820 3.944950 2.770802 4.030160 3.993650 2.849517 4.013289 5.041818 4.943454 4.158452 4.959975 5.102819 0.000000 2.843897 2.198302 1.106633 2.840721 2.162771 2.728043 3.491466 2.782036 2.837197 3.112083 2.563962 4.098658 4.176923 4.547511 2.712726 5.432930 5.158604 5.784818 4.064873 6.163625 5.121694 1.764947 0.000000 5.331655 2.176290 3.528529 1.105940 4.272202 2.183929 2.844568 2.633625 4.247700 3.447017 4.255218 4.125916 2.701160 2.995911 3.822462 5.165338 3.895888 4.316000 4.747289 5.252109 4.785927 4.326938 3.796815 0.000000 4.271590 2.205891 2.945688 1.103759 3.041462 2.173974 2.740142 3.472268 2.685796 2.638318 3.054215 4.140981 4.045014 2.639814 4.539488 5.106632 5.373087 3.987357 5.759587 5.053397 6.116723 3.932417 3.348491 1.761954 0.000000 4.181097 2.913144 2.194671 3.583670 1.106055 4.421740 2.765780 4.331831 2.187554 4.404080 3.486397 3.295869 5.356617 3.136004 5.007712 4.022445 6.670022 3.896353 6.396356 4.289828 7.124399 2.541905 3.088922 4.468922 3.201335 0.000000 3.086166 3.564572 2.144079 4.251849 1.106046 4.523774 4.023991 4.703477 2.166374 4.241711 2.939882 4.398953 5.997811 4.728742 4.890347 5.329475 7.156059 5.610646 6.258521 5.879359 7.275954 2.358551 2.478062 5.298148 4.116297 1.778382 0.000000 3.426325 2.694357 2.891598 2.203645 3.854454 1.106015 4.221673 2.793549 3.761892 2.195499 2.886214 5.204021 3.750466 4.996499 2.886348 6.558063 4.557349 6.398624 3.878599 7.078125 4.617664 3.724566 2.246549 2.804190 3.036452 4.672281 4.470408 0.000000 4.343696 3.466182 4.135814 2.180411 4.806833 1.106233 4.716241 3.714297 4.297091 2.152032 3.507941 5.948078 4.162118 5.046057 4.234671 7.161692 4.983903 6.433918 5.048159 7.378706 5.385265 5.095688 3.776418 2.294273 2.767140 5.436577 5.624939 1.762544 0.000000 3.312023 3.369337 3.123450 2.856248 2.214116 3.264292 3.772332 4.849846 1.102659 2.691585 2.181309 4.930439 5.750489 3.657039 5.631521 5.770989 7.090039 4.731339 6.998604 5.693499 7.641369 4.084125 3.485503 3.761747 2.026510 2.425483 3.064559 3.971896 4.080834 0.000000 2.649285 4.431059 3.529758 4.290277 2.177508 4.355383 4.906620 5.831032 1.106357 3.420657 2.148847 5.768077 6.965110 5.039352 6.289695 6.592344 8.244077 5.968951 7.685590 6.687352 8.568013 4.276505 3.695279 5.322231 3.690604 2.614912 2.336929 4.764553 5.287566 1.782513 0.000000 2.532840 4.552599 4.363519 3.563717 4.495602 2.187325 5.878656 5.169229 3.523488 1.104999 2.141589 7.045158 6.080371 6.256174 5.322785 8.285396 6.965572 7.629394 6.317868 8.549684 7.076934 5.370837 3.696553 4.261347 3.699437 5.386581 4.972281 2.499074 2.440398 3.715804 4.160529 0.000000 3.197891 4.132967 4.226322 2.867081 4.035959 2.181031 5.109671 5.130888 2.815663 1.108941 2.158503 6.431199 5.881547 5.108737 5.730117 7.493471 6.994691 6.396278 6.872466 7.486341 7.441573 5.331655 4.003850 3.517362 2.504047 4.636529 4.779672 3.094448 2.466178 2.484523 3.494529 1.795442 0.000000 6.499343 2.734468 3.003768 4.257456 3.935444 5.331671 2.179449 2.760139 5.297433 6.277533 5.922079 1.096724 3.303009 3.425488 3.321678 2.168506 4.193123 3.906816 4.207369 3.437701 4.590784 2.353353 3.838757 4.550180 4.693474 3.693477 4.375236 5.106064 6.116427 5.436901 6.077449 7.127579 6.784508 0.000000 7.046990 2.734985 4.239342 3.059301 5.348965 4.168166 2.703066 2.179439 5.932488 5.595470 6.130223 3.259784 1.096967 3.211711 3.426554 4.119757 2.168040 4.080525 3.906315 4.481228 3.436987 4.488250 4.711872 2.397055 3.772431 5.318098 6.254242 4.258663 4.316514 5.596925 6.991392 6.355449 5.849061 3.531546 0.000000 6.011892 2.860005 3.877870 2.561781 3.880778 4.023921 2.186844 4.034856 3.973263 4.618679 4.825173 3.432812 4.168938 1.094190 5.367338 3.909789 5.534465 2.160887 6.490838 3.430541 6.570562 4.521150 4.675530 2.548788 1.988230 3.437715 4.958992 4.749780 4.467769 3.175397 4.786976 5.685287 4.352572 4.346498 3.475512 0.000000 4.620178 2.865146 2.549492 3.809777 4.011195 3.713909 4.079019 2.188441 4.883831 4.642763 4.497528 4.259164 3.434054 5.397210 1.093984 5.634335 3.911051 6.543176 2.160637 6.652228 3.430781 2.408931 2.074106 4.350903 4.692161 4.703906 4.223317 2.816299 4.446023 5.402648 5.761863 5.004407 5.589328 3.587378 4.348225 5.723926 0.000000 8.481613 4.734557 5.095991 6.026839 5.498091 7.366386 3.458040 5.002426 6.805940 8.211454 7.793986 2.172476 5.091892 3.912022 5.755648 1.096039 5.900189 3.432658 6.482794 2.181697 6.557482 4.515206 6.095363 6.147405 6.145396 4.788811 5.916832 7.362083 8.094618 6.733391 7.400643 9.182468 8.489938 2.489740 4.875569 5.005793 6.076037 0.000000 8.657105 4.736460 6.004684 5.112018 7.374371 5.729765 4.971503 3.457892 8.038362 7.285567 7.943062 5.094958 2.172719 5.662172 3.913531 5.874722 1.096063 6.372935 3.432658 6.479032 2.181500 6.031247 6.193021 4.430911 6.024152 7.497308 8.125564 5.467394 5.639445 7.852980 9.121131 7.787795 7.708392 4.933197 2.489722 5.958615 5.007084 6.294174 0.000000 8.110572 4.797703 5.649947 4.963647 5.459389 6.470773 3.454595 5.789839 5.834798 7.016844 6.992815 3.906516 5.674429 2.176696 7.121234 3.433167 6.899494 1.096226 8.136727 2.176845 8.050736 5.936048 6.647089 4.840397 4.428457 4.598388 6.362651 7.107000 6.919076 5.085301 6.387027 8.104926 6.700368 5.002944 4.816652 2.474955 7.526417 4.344162 7.106517 0.000000 6.820666 4.800144 4.944224 5.584371 6.455220 5.402950 5.820254 3.453323 7.286353 6.576093 6.754063 5.769173 3.905669 7.118388 2.175735 7.003534 3.433370 8.156372 1.096163 8.116741 2.177190 4.678312 4.511238 5.721129 6.628431 7.058834 6.674320 4.433184 5.736894 7.703392 8.203777 6.727358 7.506544 4.956659 5.002419 7.483152 2.473137 7.246746 4.344345 9.147447 0.000000 9.170720 5.514567 6.138220 6.310564 6.133573 7.830375 3.960805 6.183157 7.040679 8.526126 8.246237 3.443575 6.065655 3.448351 7.299667 2.185298 7.075997 2.181681 8.162384 1.095706 8.073445 5.956748 7.224826 6.275150 6.063817 5.182255 6.777582 8.172103 8.431991 6.611334 7.546955 9.600740 8.475374 4.343078 5.413473 4.333423 7.691177 2.519636 7.274506 2.514952 9.080948 0.000000 8.584048 5.516921 6.287411 6.107459 7.825105 6.243007 6.185004 3.959797 8.598514 7.703745 8.212019 6.124432 3.443043 7.249406 3.448678 7.127445 2.185475 8.117635 2.181275 8.073980 1.095749 6.120145 6.135244 5.775880 7.173563 8.205610 8.310292 5.552984 6.258162 8.721930 9.634566 7.960123 8.416457 5.527892 4.342749 7.603044 4.332952 7.362875 2.519822 9.007315 2.514871 8.934794 0.000000 0.3537762 0.2888168 0.1911548 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= 246 246 247 248 248 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= 14535 NPrTT= 73660 LenC2= 13303 LenP2D= 43194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.03D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 248 248 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -848.984276995661 -849.083425472328 -0.099148476667 -849.300366274905 -0.216940802577 -848.708964433268 0.591401841637 -849.298913016245 -0.589948582977 -849.367485289085 -0.068572272840 -849.367746180537 -0.000260891451 -849.367838234332 -0.000092053795 -849.367841184275 -0.000002949943 -849.367931600157 -0.000090415882 -849.367938738331 -0.000007138174 -849.367937625606 0.000001112725 -849.367938924495 -0.000001298888 -849.367938938786 -0.000000014292 -849.367938939752 -0.000000000965 -849.367938940013 -0.000000000261 -849.367938940033 -0.000000000020 -849.367938940063 -0.000000000030 -849.367938940 18 8.458176312989e+02 -5.322193359902e+03 1.952761307716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. -8.26233886e-01 -3.68657726e-01 -7.09243259e-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 8 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 0.043509577 0.026103573 0.058277666 -0.002633541 -0.000587474 0.000264412 0.000152562 0.005780350 0.007493915 -0.003507431 -0.007523692 -0.009798366 -0.003583458 -0.008135551 0.013042223 -0.003703621 0.010572739 -0.005149110 0.004524972 0.006965198 -0.002049854 0.004492699 -0.007167759 0.001888199 0.001822696 -0.015562083 -0.008143030 0.012605264 0.010012831 -0.007158723 -0.027802271 -0.023541750 -0.055109559 -0.000909869 0.002830380 0.004713571 -0.001416235 -0.002611903 -0.004571779 0.004465691 -0.001293280 -0.004559544 0.005719632 0.001829403 0.004773096 -0.006611712 -0.000121839 0.007404491 -0.007235340 0.000060569 -0.006613445 0.001527945 -0.007600606 -0.006713098 0.002441212 0.007699456 0.006246166 -0.006232534 -0.008286311 -0.000263409 -0.005589300 0.008596756 0.000660042 0.000225052 0.000118771 -0.002414575 0.000447532 -0.003621193 0.000546923 -0.001071094 -0.000948370 0.002500840 -0.001461612 0.008768823 -0.000976612 0.001033196 0.001535519 0.000858721 -0.000548913 0.001733909 -0.002854241 0.000798100 -0.001063214 -0.002184933 0.001609715 -0.001458522 0.001283963 0.004882891 0.001085950 0.003960673 -0.000079940 0.002323306 0.001484292 -0.001789469 -0.002233005 0.003595564 -0.003412124 -0.003261906 -0.000420943 -0.000482369 0.003191270 0.001973929 -0.000715607 -0.003345046 -0.001909015 0.000171454 -0.000764832 -0.002771524 0.000972893 -0.000224978 0.002452348 -0.003573866 -0.000210666 0.003311066 -0.004013527 0.000325898 -0.002981835 0.000567819 -0.003933105 -0.003328098 0.001095570 0.003752013 0.002990938 -0.003477625 -0.004499912 -0.000130965 -0.003215013 0.004710282 0.000379621 0.058277666 0.010033270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.380558656186 -849.380574746642 -0.000016090456 -849.380574576828 0.000000169814 -849.380574817386 -0.000000240559 -849.380574846337 -0.000000028951 -849.380574848771 -0.000000002433 -849.380574848875 -0.000000000104 -849.380574848858 0.000000000017 -849.380574848827 0.000000000031 -849.380574849 9 8.448246213754e+02 -5.267958631313e+03 1.926281123987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750343 -9.984606 -9.929327 -9.916773 -9.914986 -9.908238 -9.907224 -9.906902 -9.905753 -9.905699 -9.905450 -9.905205 -9.904985 -9.903742 -9.903234 -9.903095 -9.901727 -9.901461 -9.900990 -9.899899 -9.896875 -0.944813 -0.792230 -0.772385 -0.750073 -0.714229 -0.708087 -0.676487 -0.674489 -0.670027 -0.657684 -0.627780 -0.600691 -0.554599 -0.553892 -0.538087 -0.536470 -0.524174 -0.496544 -0.469731 -0.461510 -0.457467 -0.429926 -0.421073 -0.415613 -0.410679 -0.401208 -0.397181 -0.394745 -0.386751 -0.380499 -0.376126 -0.372982 -0.370858 -0.360542 -0.344232 -0.338903 -0.327784 -0.323855 -0.320920 -0.316088 -0.310064 -0.308894 -0.303862 -0.300375 -0.299406 -0.291067 -0.279424 -0.271456 -0.268816 -0.228766 -0.227213 -0.225400 -0.211290 -0.192904 -0.065130 -0.042414 -0.041985 -0.038814 -0.031193 0.070003 0.077557 0.086779 0.088918 0.092484 0.095644 0.096720 0.107697 0.108918 0.119092 0.123874 0.129100 0.132432 0.135692 0.136684 0.141283 0.142027 0.146003 0.148049 0.153168 0.166418 0.167999 0.170780 0.182391 0.186755 0.192909 0.193521 0.199268 0.208948 0.215591 0.217386 0.228889 0.230042 0.234309 0.242757 0.247783 0.256679 0.257797 0.260032 0.266231 0.270165 0.274576 0.275466 0.283811 0.288947 0.298255 0.310604 0.315982 0.324038 0.331042 0.333430 0.346458 0.347207 0.354832 0.358721 0.361624 0.367807 0.371477 0.372672 0.378834 0.388559 0.390486 0.397044 0.405941 0.408208 0.414573 0.418558 0.420266 0.421916 0.426332 0.429135 0.436883 0.439394 0.446820 0.456354 0.466816 0.470717 0.478367 0.486643 0.492234 0.501536 0.508023 0.513160 0.517797 0.526938 0.534638 0.544962 0.582362 0.589644 0.597112 0.600812 0.607470 0.614730 0.621516 0.626926 0.636888 0.642444 0.648555 0.656577 0.676536 0.683176 0.705998 0.714623 0.718763 0.733183 0.765281 0.800679 0.826772 0.833484 0.865586 0.894540 0.898465 0.911763 0.915878 0.925283 0.940118 0.959131 0.962430 0.973277 0.983654 0.990407 1.008985 1.015610 1.038782 1.047280 1.055572 1.070725 1.085031 1.102905 1.113821 1.127991 1.134643 1.146514 1.148779 1.166956 1.180696 1.194136 1.211592 1.220819 1.232826 1.245093 1.295117 1.320168 1.324575 1.364373 1.384440 1.417186 1.474725 1.495228 1.528387 1.566946 1.577459 1.724143 22.307541 22.392985 22.445170 22.555176 22.558103 22.564921 22.575191 22.585845 22.605616 22.629748 22.651259 22.662283 22.673615 22.686636 22.688878 22.697911 22.727604 22.776774 22.784848 22.791432 41.556235 29.116895 15.956621 15.958231 15.954772 15.954784 15.955427 15.955381 15.956171 15.955336 15.954286 15.955341 15.958052 15.956244 15.955991 15.954282 15.954163 15.955940 15.954102 15.957917 15.956443 15.956397 2.631654 1.403976 1.489876 1.402619 1.486614 1.385661 1.582646 1.592741 1.637376 1.600568 1.385348 1.534494 1.362173 1.402904 1.496574 1.484871 1.443089 1.337838 1.028012 1.341745 1.048338 1.086454 1.103095 1.225762 1.239087 1.367427 1.306251 1.292347 1.232976 1.081060 1.296402 1.193794 1.194168 1.583741 1.292192 1.414206 1.275739 1.276341 1.149502 1.090538 1.297558 1.250222 1.332230 1.318681 1.351810 1.652136 1.392538 1.458541 1.353671 1.155109 1.164075 1.142121 1.246111 2.284536 2.031870 1.411247 1.354757 1.390486 1.443102 1.179923 1.152671 1.261949 1.381308 1.325919 1.312395 1.216412 1.137427 1.177343 1.223147 1.255387 1.239127 1.155731 1.206740 1.201602 1.289388 1.257357 1.248660 1.220259 1.217644 1.277635 1.355989 1.482153 1.315912 1.454617 1.425128 1.189272 1.426878 1.160637 1.329866 1.280564 1.278644 1.409062 1.260887 1.407362 1.297446 1.222597 1.285581 1.326818 1.259830 1.366523 1.410140 1.415260 1.284786 1.734516 1.337956 1.365735 1.679032 1.504856 1.612650 1.646365 1.586394 1.575352 1.423563 1.841381 1.660356 1.932282 1.768764 1.654636 1.778989 2.171984 1.796925 1.931865 1.986698 2.047683 1.806388 1.993593 2.028882 1.927348 2.075458 1.986004 2.254028 2.078237 2.014932 1.897177 2.028836 2.019366 2.242128 2.036209 2.000512 2.023878 2.336099 2.163755 2.056032 2.037082 2.269827 2.063983 2.051117 1.798387 2.284996 1.962351 2.315588 2.357702 2.165913 2.735233 2.493755 2.087903 2.093209 2.062306 2.046602 1.967975 2.547798 2.450569 2.324485 2.618965 2.326282 2.503273 2.370135 2.479282 2.794124 2.788779 2.839294 2.887492 2.865875 2.789387 2.937699 2.917862 2.856670 2.836277 2.923933 2.900730 3.051847 3.047989 3.048348 3.071067 2.975629 3.010169 2.881326 2.683712 2.786453 2.719711 2.759885 2.689073 2.726529 2.607728 2.619783 2.813536 2.645617 2.801297 2.620409 2.752215 2.883513 2.743221 2.805086 2.818337 2.897801 2.990555 2.901722 2.901515 2.977480 3.172304 3.202144 5.091282 57.408396 57.405814 57.418206 57.412356 57.407034 57.407263 57.411416 57.407062 57.409711 57.388278 57.394480 57.392750 57.383619 57.397536 57.386574 57.400079 57.394504 57.402089 57.377945 57.386175 105.843231 8.448246213754D+02 PT5964.800S 2018-03-14T02:12:37.000+01:00 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 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 -0.160190 0.151644 -0.498692 -0.499946 -0.438274 -0.428011 0.383484 0.408990 -0.516855 -0.543891 0.184742 -0.378266 -0.389876 -0.401834 -0.409701 -0.254176 -0.252096 -0.272195 -0.274494 -0.251806 -0.252133 0.227487 0.216878 0.250962 0.183260 0.240963 0.222420 0.235986 0.225331 0.212141 0.242642 0.240294 0.223329 0.261776 0.261799 0.223031 0.244725 0.229728 0.229164 0.227969 0.229181 0.232221 0.232288 0.00000 -9.90824 -9.90722 -9.90690 -9.90575 -9.90570 -9.90545 -9.90520 -9.90498 -9.90374 -9.90323 -9.90310 -9.90173 -9.90146 -9.90099 -9.89990 -9.89688 -0.94481 -0.79223 -0.77239 -0.75007 -0.71423 -0.70809 -0.67649 -0.67449 -0.67003 -0.65768 -0.62778 -0.60069 -0.55460 -0.55389 -0.53809 -0.53647 -0.52417 -0.49654 -0.46973 -0.46151 -0.45747 -0.42993 -0.42107 -0.41561 -0.41068 -0.40121 -0.39718 -0.39474 -0.38675 -0.38050 -0.37613 -0.37298 -0.37086 -0.36054 -0.34423 -0.33890 -0.32778 -0.32385 -0.32092 -0.31609 -0.31006 -0.30889 -0.30386 -0.30038 -0.29941 -0.29107 -0.27942 -0.27146 -0.26882 -0.22877 -0.22721 -0.22540 -0.21129 -0.19290 -0.06513 -0.04241 -0.04199 -0.03881 -0.03119 0.07000 0.07756 0.08678 0.08892 0.09248 0.09564 0.09672 0.10770 0.10892 0.11909 0.12387 0.12910 0.13243 0.13569 0.13668 0.14128 0.14203 0.14600 0.14805 0.15317 0.16642 0.16800 0.17078 0.18239 0.18676 0.19291 0.19352 0.19927 0.20895 0.21559 0.21739 0.22889 0.23004 0.23431 0.24276 0.24778 0.25668 0.25780 0.26003 0.26623 0.27016 0.27458 0.27547 0.28381 0.28895 0.29826 0.31060 0.31598 0.32404 0.33104 0.33343 0.34646 0.34721 0.35483 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13255 0.85913 0.97826 0.85736 0.98904 1.23767 1.13763 0.31134 0.39141 0.31005 1.17437 0.81370 0.71642 0.63088 0.85849 0.84834 0.86618 0.03727 -0.03279 -0.03926 1.17428 0.81409 0.71766 0.69661 0.89322 0.89161 0.87627 0.13231 0.14309 0.15000 1.17429 0.81407 0.71912 0.68151 0.89014 0.89742 0.87027 0.12258 0.14074 0.17339 1.17430 0.81417 0.72101 0.66043 0.86456 0.89575 0.89086 0.10132 0.16098 0.14073 1.17429 0.81418 0.72113 0.65797 0.83087 0.88542 0.93460 0.04429 0.15715 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0.54086 0.85169 0.89520 0.85790 0.07597 0.13909 0.15078 1.17442 0.81415 0.75427 0.54377 0.85063 0.88711 0.86634 0.16264 0.14361 0.05178 1.17442 0.81415 0.75440 0.54238 0.85929 0.89889 0.84593 0.13460 0.13680 0.08761 0.51502 0.26746 0.51742 0.26175 0.51684 0.24452 0.51997 0.28788 0.51254 0.25218 0.51329 0.26985 0.51399 0.24804 0.51451 0.26625 0.51715 0.27236 0.50885 0.24957 0.50973 0.24981 0.51040 0.27503 0.51614 0.23928 0.51617 0.23727 0.51962 0.24842 0.51918 0.23158 0.51628 0.25843 0.51644 0.25892 0.51645 0.26028 0.51639 0.25896 0.51589 0.25580 0.51595 0.25576 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 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 -0.204444 0.126415 -0.489147 -0.483527 -0.424108 -0.424957 0.400200 0.416692 -0.508883 -0.521225 0.196557 -0.374059 -0.387168 -0.420377 -0.418526 -0.248557 -0.246774 -0.250303 -0.252975 -0.248725 -0.248466 0.217519 0.220826 0.238639 0.192143 0.235273 0.216861 0.237965 0.219241 0.210498 0.241579 0.240460 0.214564 0.244572 0.246561 0.231963 0.249238 0.225289 0.224642 0.223271 0.224647 0.228317 0.228290 0.00000 -8.62648227e-01 -4.20219413e-01 -7.67123362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1926 -1.0681 -1.9498 3.1225 -137.6494 -117.7174 -120.5177 -4.3139 -9.3957 2.0473 -12.3546 7.5774 4.7771 -4.3139 -9.3957 2.0473 -111.2934 9.2470 0.3127 -32.0865 -22.0332 -42.6509 -12.2414 -1.2026 2.3864 -0.0600 -4439.2198 -3143.2612 -886.5854 -96.3447 -197.0857 -4.1485 87.2026 -12.5799 -12.6655 -1076.2366 -828.8292 -671.0991 -91.2713 4.3202 2.2810 0 -849.3805748 4.067E-9 2.362E-5 -9.1853251,5.6336475,3.5516776,-3.2072633,-6.985441,1.5221111 C01 [X(C20H22O1)] -0.8626482 -0.4202194 -0.7671234 @ 0.000051016 0.000027173 0.000067158 -0.000021928 0.000018680 0.000011954 -0.000004479 0.000013822 0.000020175 -0.000018155 -0.000036942 -0.000019921 0.000002647 -0.000018375 -0.000003553 0.000052791 -0.000015891 0.000025439 0.000028559 -0.000013473 -0.000006682 0.000022311 0.000011102 -0.000014971 -0.000060194 -0.000054074 0.000007591 -0.000092777 0.000121309 -0.000073001 0.000003085 -0.000017516 -0.000001345 0.000000709 -0.000019638 -0.000012828 0.000005723 0.000010133 0.000006025 0.000014466 0.000015730 0.000004655 -0.000028364 0.000009002 0.000000595 -0.000001519 -0.000005484 -0.000022117 -0.000006532 -0.000000071 0.000001369 0.000006170 0.000009798 -0.000011301 -0.000018408 -0.000023160 -0.000003040 0.000011290 -0.000007195 -0.000003826 -0.000015740 -0.000019732 -0.000011547 -0.000005890 -0.000002212 -0.000015480 -0.000003899 -0.000002386 0.000003759 0.000011662 0.000009028 0.000018298 -0.000003538 -0.000012653 -0.000002075 0.000018248 0.000014768 -0.000002226 0.000000615 0.000009802 0.000011421 -0.000012567 0.000005584 0.000004888 0.000014607 0.000004096 0.000004983 0.000031318 0.000034702 0.000004650 0.000018794 0.000019059 0.000026846 -0.000001195 -0.000006087 0.000036868 0.000017684 -0.000030957 0.000029786 -0.000015775 0.000000255 -0.000014290 -0.000008754 -0.000015761 0.000001455 0.000026530 0.000019004 -0.000011201 -0.000019308 -0.000006673 0.000004765 0.000000424 -0.000010864 -0.000013311 -0.000005879 -0.000008670 -0.000011017 0.000021932 -0.000005662 -0.000009013 -0.000015983 -0.000001658 -0.000003076 0.000012657 -0.000011815 -0.000015924 -0.000012353 -0.000006095 -0.000010936 256.21339999999987 AuxInfo=1/0/N:20,21,16,18,17,19,5,6,12,14,13,15,9,10,3,4,7,8,11,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,21.1/rA:43O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5;s6;s1s9s10;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000272850 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,5,6,12,14,13,15,9,10,3,4,7,8,11,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,21.1/rA:43O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5;s6;s1s9s10;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3149.inp" -scrdir="/scratch/" chk=000272850-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 000272850 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 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 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 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 (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| 0.000211 0.000047 0.020319 0.008363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.575354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.4722991400 254 592 254 75 75 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 0 256.21339999999987 AuxInfo=1/0/N:20,21,16,18,17,19,5,6,12,14,13,15,9,10,3,4,7,8,11,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,21.1/rA:43O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5;s6;s1s9s10;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527978 0.000000 3.506599 1.566862 0.000000 4.288620 1.572755 2.599190 0.000000 3.144417 2.675001 1.548626 3.245042 0.000000 3.483088 2.648564 3.082059 1.554611 3.728814 0.000000 5.691412 1.555380 2.525447 2.585937 3.121152 4.001007 0.000000 5.401232 1.559074 2.566449 2.512141 4.008417 3.166822 2.527973 0.000000 2.430807 3.389056 2.646291 3.196721 1.564432 3.326809 4.011864 4.783524 0.000000 2.435198 3.662279 3.556070 2.636659 3.604399 1.563730 4.880771 4.509810 2.627801 0.000000 1.263181 3.681064 2.963904 3.213180 2.557706 2.603749 4.769861 4.748403 1.532255 1.528516 0.000000 6.549972 2.562291 3.108520 3.902478 3.767145 5.198320 1.423004 3.004746 4.991080 6.094577 5.799900 0.000000 6.673047 2.563997 3.881884 3.126225 5.209234 3.943055 2.975710 1.422570 5.892591 5.428654 5.908413 3.371817 0.000000 6.275026 2.623096 3.599271 2.944033 3.729929 4.477088 1.417580 3.709800 4.241828 5.187172 5.190941 2.429377 3.856744 0.000000 5.346873 2.626677 2.924378 3.546886 4.470417 3.673704 3.736115 1.417961 5.312808 4.892547 5.009312 3.930894 2.430230 5.025412 0.000000 7.732157 3.876123 4.391297 5.053215 4.753239 6.454318 2.471234 4.342366 5.942743 7.283274 6.945170 1.409416 4.451899 2.816047 5.285039 0.000000 7.674738 3.878187 5.030931 4.392148 6.459678 4.934168 4.322729 2.470809 7.169588 6.469622 7.028598 4.472479 1.409105 5.211267 2.817529 5.447910 0.000000 7.506112 3.919677 4.756642 4.357089 4.728669 5.891693 2.468664 4.860345 5.332683 6.545955 6.449667 2.810352 4.830729 1.415895 6.147777 2.436231 6.070529 0.000000 6.556052 3.922476 4.336267 4.705063 5.882642 4.724904 4.880818 2.467642 6.704876 6.030344 6.294547 4.909443 2.809559 6.131636 1.415991 6.149717 2.436300 7.168008 0.000000 8.164394 4.419013 5.087134 5.245764 5.173804 6.755942 2.865099 5.126749 6.096806 7.485738 7.234889 2.449073 5.091626 2.453345 6.266240 1.415576 6.184554 1.410786 7.186345 0.000000 7.631046 4.421339 5.222988 5.058063 6.752713 5.274829 5.128188 2.864049 7.527941 6.738862 7.202611 5.146968 2.448197 6.219210 2.454099 6.230929 1.415427 7.145430 1.410785 7.161320 0.000000 4.283318 2.174346 1.107436 3.534278 2.153941 4.082464 2.738824 2.742213 3.549751 4.628821 3.944950 2.770801 4.030160 3.993650 2.849517 4.013289 5.041818 4.943453 4.158452 4.959975 5.102819 0.000000 2.843896 2.198302 1.106632 2.840721 2.162771 2.728042 3.491466 2.782036 2.837196 3.112083 2.563961 4.098658 4.176924 4.547511 2.712726 5.432930 5.158604 5.784818 4.064873 6.163625 5.121694 1.764947 0.000000 5.331655 2.176289 3.528529 1.105939 4.272202 2.183929 2.844568 2.633624 4.247700 3.447018 4.255218 4.125917 2.701160 2.995912 3.822461 5.165338 3.895887 4.315999 4.747289 5.252110 4.785927 4.326937 3.796814 0.000000 4.271590 2.205890 2.945688 1.103758 3.041462 2.173973 2.740142 3.472268 2.685795 2.638318 3.054214 4.140981 4.045013 2.639815 4.539487 5.106632 5.373087 3.987358 5.759587 5.053397 6.116722 3.932417 3.348490 1.761954 0.000000 4.181097 2.913144 2.194671 3.583670 1.106055 4.421739 2.765780 4.331831 2.187555 4.404081 3.486397 3.295869 5.356617 3.136004 5.007712 4.022444 6.670022 3.896352 6.396356 4.289828 7.124399 2.541905 3.088922 4.468922 3.201334 0.000000 3.086166 3.564572 2.144079 4.251849 1.106046 4.523774 4.023992 4.703477 2.166375 4.241712 2.939882 4.398954 5.997812 4.728742 4.890346 5.329475 7.156059 5.610646 6.258521 5.879359 7.275954 2.358551 2.478062 5.298148 4.116296 1.778382 0.000000 3.426325 2.694357 2.891598 2.203646 3.854455 1.106015 4.221674 2.793549 3.761892 2.195500 2.886214 5.204021 3.750467 4.996500 2.886348 6.558063 4.557349 6.398625 3.878599 7.078126 4.617664 3.724566 2.246549 2.804190 3.036452 4.672282 4.470408 0.000000 4.343695 3.466182 4.135814 2.180412 4.806833 1.106234 4.716241 3.714297 4.297090 2.152032 3.507941 5.948078 4.162118 5.046057 4.234671 7.161692 4.983903 6.433917 5.048159 7.378706 5.385265 5.095688 3.776418 2.294273 2.767139 5.436577 5.624938 1.762544 0.000000 3.312023 3.369338 3.123450 2.856248 2.214116 3.264291 3.772332 4.849846 1.102659 2.691586 2.181309 4.930439 5.750489 3.657040 5.631521 5.770990 7.090039 4.731339 6.998604 5.693500 7.641369 4.084125 3.485503 3.761747 2.026510 2.425484 3.064560 3.971896 4.080833 0.000000 2.649286 4.431060 3.529758 4.290277 2.177508 4.355383 4.906621 5.831033 1.106358 3.420658 2.148848 5.768078 6.965110 5.039352 6.289695 6.592344 8.244077 5.968951 7.685591 6.687352 8.568013 4.276505 3.695279 5.322231 3.690605 2.614912 2.336929 4.764553 5.287567 1.782514 0.000000 2.532841 4.552598 4.363519 3.563718 4.495602 2.187325 5.878656 5.169229 3.523488 1.104998 2.141588 7.045158 6.080371 6.256174 5.322785 8.285396 6.965572 7.629394 6.317868 8.549685 7.076933 5.370838 3.696553 4.261346 3.699436 5.386581 4.972282 2.499074 2.440397 3.715804 4.160530 0.000000 3.197892 4.132967 4.226321 2.867081 4.035960 2.181031 5.109671 5.130887 2.815663 1.108941 2.158503 6.431199 5.881547 5.108738 5.730117 7.493471 6.994690 6.396277 6.872465 7.486341 7.441572 5.331655 4.003850 3.517362 2.504047 4.636529 4.779673 3.094448 2.466177 2.484523 3.494531 1.795441 0.000000 6.499344 2.734469 3.003769 4.257456 3.935445 5.331671 2.179450 2.760139 5.297433 6.277534 5.922079 1.096724 3.303009 3.425489 3.321678 2.168506 4.193123 3.906816 4.207369 3.437702 4.590784 2.353353 3.838758 4.550180 4.693475 3.693478 4.375236 5.106064 6.116428 5.436902 6.077449 7.127579 6.784508 0.000000 7.046990 2.734984 4.239342 3.059300 5.348965 4.168165 2.703066 2.179439 5.932487 5.595470 6.130222 3.259784 1.096966 3.211711 3.426555 4.119758 2.168040 4.080525 3.906315 4.481228 3.436988 4.488250 4.711872 2.397055 3.772430 5.318098 6.254242 4.258663 4.316514 5.596925 6.991392 6.355448 5.849061 3.531546 0.000000 6.011892 2.860005 3.877869 2.561780 3.880778 4.023920 2.186843 4.034855 3.973262 4.618680 4.825173 3.432812 4.168938 1.094190 5.367337 3.909788 5.534465 2.160886 6.490837 3.430541 6.570562 4.521150 4.675529 2.548789 1.988231 3.437714 4.958992 4.749780 4.467769 3.175397 4.786977 5.685287 4.352572 4.346498 3.475511 0.000000 4.620178 2.865145 2.549492 3.809777 4.011195 3.713909 4.079019 2.188441 4.883830 4.642763 4.497528 4.259163 3.434054 5.397210 1.093983 5.634335 3.911051 6.543176 2.160636 6.652228 3.430780 2.408931 2.074106 4.350903 4.692160 4.703906 4.223317 2.816300 4.446024 5.402649 5.761863 5.004408 5.589328 3.587378 4.348225 5.723925 0.000000 8.481614 4.734557 5.095992 6.026839 5.498092 7.366387 3.458041 5.002426 6.805940 8.211455 7.793987 2.172477 5.091892 3.912023 5.755648 1.096040 5.900189 3.432659 6.482795 2.181698 6.557482 4.515206 6.095363 6.147405 6.145397 4.788811 5.916833 7.362084 8.094618 6.733391 7.400643 9.182469 8.489939 2.489740 4.875569 5.005793 6.076037 0.000000 8.657104 4.736459 6.004684 5.112017 7.374371 5.729765 4.971503 3.457891 8.038362 7.285567 7.943061 5.094957 2.172718 5.662172 3.913531 5.874722 1.096062 6.372935 3.432657 6.479033 2.181499 6.031247 6.193021 4.430911 6.024152 7.497308 8.125563 5.467394 5.639445 7.852980 9.121131 7.787794 7.708391 4.933197 2.489722 5.958614 5.007083 6.294174 0.000000 8.110572 4.797703 5.649947 4.963646 5.459389 6.470773 3.454595 5.789839 5.834797 7.016844 6.992815 3.906516 5.674429 2.176696 7.121234 3.433167 6.899494 1.096226 8.136727 2.176844 8.050736 5.936047 6.647089 4.840397 4.428458 4.598387 6.362652 7.107001 6.919076 5.085301 6.387027 8.104926 6.700368 5.002944 4.816653 2.474955 7.526417 4.344163 7.106517 0.000000 6.820665 4.800144 4.944223 5.584370 6.455220 5.402950 5.820254 3.453322 7.286353 6.576093 6.754063 5.769172 3.905669 7.118388 2.175735 7.003533 3.433370 8.156372 1.096163 8.116741 2.177189 4.678312 4.511238 5.721128 6.628430 7.058834 6.674320 4.433183 5.736895 7.703392 8.203777 6.727358 7.506544 4.956658 5.002419 7.483152 2.473137 7.246745 4.344345 9.147446 0.000000 9.170720 5.514567 6.138220 6.310563 6.133573 7.830375 3.960805 6.183157 7.040678 8.526127 8.246237 3.443575 6.065655 3.448351 7.299667 2.185298 7.075997 2.181681 8.162384 1.095706 8.073446 5.956748 7.224826 6.275150 6.063818 5.182255 6.777582 8.172104 8.431991 6.611334 7.546955 9.600740 8.475374 4.343078 5.413474 4.333422 7.691177 2.519637 7.274507 2.514952 9.080947 0.000000 8.584048 5.516921 6.287411 6.107459 7.825106 6.243008 6.185004 3.959797 8.598513 7.703745 8.212018 6.124432 3.443043 7.249407 3.448679 7.127445 2.185476 8.117635 2.181275 8.073981 1.095749 6.120145 6.135245 5.775880 7.173563 8.205610 8.310292 5.552984 6.258162 8.721930 9.634567 7.960123 8.416457 5.527892 4.342749 7.603044 4.332952 7.362875 2.519821 9.007315 2.514871 8.934795 0.000000 C20H22O 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 0 256.21339999999987 AuxInfo=1/0/N:20,21,16,18,17,19,5,6,12,14,13,15,9,10,3,4,7,8,11,2,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,21.1/rA:43O1CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s2;s5;s6;s1s9s10;s7;s8;s7;s8;s12;s13;s14;s15;s16s18;s17s19;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3537762 0.2888168 0.1911548 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= 14535 NPrTT= 73660 LenC2= 13303 LenP2D= 43194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.03D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 248 248 248 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -849.013744314449 -849.083790629682 -0.070046315233 -849.273002889864 -0.189212260183 -848.398311397946 0.874691491918 -849.281049004793 -0.882737606848 -849.379813247118 -0.098764242325 -849.380364992369 -0.000551745251 -849.380551185065 -0.000186192696 -849.380560596910 -0.000009411845 -849.380511411464 0.000049185446 -849.380518568590 -0.000007157126 -849.380515843286 0.000002725304 -849.380519016900 -0.000003173614 -849.380519113676 -0.000000096776 -849.380519117974 -0.000000004298 -849.380519118437 -0.000000000464 -849.380519118428 0.000000000009 -849.380519118467 -0.000000000039 -849.380519118 18 8.448249238593e+02 -5.267958925057e+03 1.926281182939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 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= 402652496 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= 840000000 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= 1.34D-14 1.00D-09 XBig12= 3.53D+02 7.92D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 7.12D+01 1.43D+00. 129 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.55D-01 3.88D-02. 129 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.89D-05 4.55D-04. 75 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.83D-08 1.17D-05. 6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.67D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.30D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 600 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.571 -5.046 230.800 3.238 -15.340 171.748 353.356 -18.168 402.885 19.541 -65.506 355.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7446.500S 2018-03-14T02:53:33.000+01:00 -18.75035 -9.98461 -9.92933 -9.91677 -9.91498 -9.90823 -9.90722 -9.90690 -9.90575 -9.90569 -9.90545 -9.90521 -9.90498 -9.90374 -9.90323 -9.90309 -9.90172 -9.90146 -9.90099 -9.89990 -9.89688 -0.94481 -0.79222 -0.77238 -0.75007 -0.71423 -0.70808 -0.67649 -0.67449 -0.67003 -0.65769 -0.62778 -0.60069 -0.55460 -0.55389 -0.53809 -0.53647 -0.52417 -0.49654 -0.46972 -0.46151 -0.45746 -0.42993 -0.42107 -0.41561 -0.41068 -0.40121 -0.39718 -0.39475 -0.38675 -0.38050 -0.37613 -0.37299 -0.37086 -0.36054 -0.34423 -0.33890 -0.32778 -0.32385 -0.32092 -0.31609 -0.31006 -0.30889 -0.30386 -0.30038 -0.29941 -0.29107 -0.27942 -0.27146 -0.26882 -0.22877 -0.22722 -0.22540 -0.21129 -0.19291 -0.06513 -0.04242 -0.04199 -0.03881 -0.03119 0.07001 0.07756 0.08679 0.08892 0.09248 0.09564 0.09673 0.10770 0.10892 0.11909 0.12387 0.12910 0.13243 0.13569 0.13669 0.14128 0.14203 0.14600 0.14805 0.15316 0.16642 0.16800 0.17078 0.18239 0.18675 0.19291 0.19352 0.19927 0.20894 0.21559 0.21738 0.22889 0.23004 0.23431 0.24276 0.24779 0.25668 0.25780 0.26003 0.26623 0.27017 0.27458 0.27547 0.28381 0.28895 0.29826 0.31061 0.31598 0.32404 0.33105 0.33343 0.34646 0.34721 0.35483 0.35872 0.36163 0.36781 0.37148 0.37269 0.37883 0.38856 0.39050 0.39705 0.40597 0.40821 0.41460 0.41856 0.42028 0.42192 0.42633 0.42915 0.43688 0.43940 0.44682 0.45636 0.46682 0.47071 0.47839 0.48665 0.49224 0.50154 0.50802 0.51315 0.51779 0.52694 0.53464 0.54497 0.58238 0.58964 0.59712 0.60082 0.60747 0.61473 0.62153 0.62693 0.63689 0.64244 0.64855 0.65657 0.67653 0.68318 0.70600 0.71462 0.71877 0.73319 0.76528 0.80069 0.82678 0.83349 0.86559 0.89454 0.89847 0.91176 0.91588 0.92529 0.94012 0.95913 0.96243 0.97328 0.98365 0.99041 1.00899 1.01560 1.03878 1.04727 1.05557 1.07072 1.08503 1.10290 1.11382 1.12799 1.13464 1.14652 1.14878 1.16695 1.18069 1.19414 1.21159 1.22082 1.23282 1.24509 1.29512 1.32017 1.32457 1.36437 1.38444 1.41719 1.47472 1.49523 1.52839 1.56694 1.57745 1.72414 22.30755 22.39299 22.44517 22.55518 22.55811 22.56492 22.57519 22.58585 22.60562 22.62975 22.65126 22.66229 22.67362 22.68664 22.68888 22.69791 22.72760 22.77678 22.78485 22.79143 41.55623 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 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 -0.204445 0.126377 -0.489171 -0.483539 -0.424126 -0.425023 0.400186 0.416753 -0.508818 -0.521199 0.196561 -0.374050 -0.387186 -0.420293 -0.418516 -0.248529 -0.246783 -0.250318 -0.252975 -0.248742 -0.248473 0.217527 0.220849 0.238643 0.192142 0.235262 0.216849 0.237989 0.219250 0.210480 0.241561 0.240454 0.214560 0.244573 0.246551 0.231949 0.249236 0.225267 0.224644 0.223268 0.224643 0.228316 0.228294 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 O C C C C C C C C C C C C C C C C C C C C -0.204445 0.126377 -0.050795 -0.052753 0.027984 0.032215 0.400186 0.416753 -0.056776 -0.066186 0.196561 -0.129477 -0.140635 -0.188344 -0.169280 -0.023262 -0.022138 -0.027050 -0.028331 -0.020426 -0.020178 0.00000 8.75012382e-01 -4.19225080e-01 7.53517477e-01 2.11571467e+02 -5.04579642e+00 2.30800403e+02 3.23805426e+00 -1.53397789e+01 1.71747922e+02 -17.0111 -3.9171 -0.0009 -0.0006 0.0000 7.2543 27.8315 40.8790 47.8754 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 26.7977 40.7503 47.8434 67.2665 81.6058 96.6966 127.2508 165.2623 200.8927 218.4485 231.2414 244.1368 279.2490 290.1503 301.6643 342.7160 372.8205 399.8062 403.5706 408.1767 437.9575 460.2513 499.1438 518.5307 536.1350 594.6101 615.1226 617.3625 618.5812 632.6654 677.8053 705.2968 707.3324 749.3547 757.4700 765.7035 786.6366 828.9723 832.8694 844.3934 852.1046 854.3989 869.9005 919.7576 923.0378 939.5547 957.5626 977.4279 979.2736 987.4053 990.2568 991.7527 995.0189 995.3582 1023.1910 1024.5974 1038.2997 1050.8927 1065.3356 1078.8793 1088.9578 1095.0160 1108.3633 1124.8918 1157.0227 1163.6587 1172.9193 1173.5261 1184.8364 1197.0183 1200.0118 1211.2564 1220.5248 1244.1500 1270.6588 1289.3653 1303.7185 1309.4566 1322.8120 1323.6644 1334.8731 1347.9581 1353.4140 1360.1942 1375.4359 1378.3352 1431.1901 1433.4300 1449.5006 1457.5425 1465.8066 1473.5575 1481.8229 1483.6020 1492.3912 1498.1450 1586.0460 1589.3353 1608.2350 1611.3127 1619.0155 2976.3088 2986.5067 2993.3652 2996.0898 3002.4200 3010.6048 3038.1125 3048.4830 3050.5185 3053.2988 3064.6338 3078.6119 3116.0772 3117.7012 3124.2580 3125.3067 3138.0408 3138.2543 3148.7794 3153.4945 3162.9870 3165.3374 3.7359 4.7506 4.8951 4.4114 5.6225 3.7905 4.5972 2.8654 2.9158 3.7611 3.6054 3.4671 3.5683 3.3751 3.5155 2.6381 3.2933 2.8313 2.8435 2.9144 2.8799 2.0748 2.4832 3.3788 2.9793 2.8664 5.2835 5.4737 5.8501 3.4736 4.4985 1.6409 1.6649 1.9547 1.9304 2.0054 1.9751 2.3932 2.3408 2.3862 1.2588 1.2642 2.4546 1.5006 1.4684 2.0007 2.7799 1.3964 1.4064 2.4955 4.8419 3.3366 1.3827 1.3518 2.5129 2.5744 2.0219 2.0891 2.0623 2.2389 1.8299 1.7795 2.6126 1.6575 1.8321 1.8580 1.0797 1.0545 1.7258 1.1670 1.1331 1.5621 1.6456 1.3804 1.2809 1.2500 1.3094 1.3658 1.3536 1.3768 1.3926 1.3767 1.4813 1.3899 4.6509 5.8873 2.2408 2.2382 1.1057 1.0857 1.1082 1.1945 1.7456 1.7476 1.2065 1.0934 5.7483 5.9291 5.9766 5.9714 8.3029 1.0624 1.0598 1.0618 1.0603 1.0618 1.0615 1.0991 1.0986 1.1016 1.1009 1.0999 1.1011 1.0858 1.0854 1.0869 1.0868 1.0926 1.0929 1.0946 1.0946 1.1012 1.0992 0.0016 0.0046 0.0066 0.0118 0.0221 0.0209 0.0439 0.0461 0.0693 0.1057 0.1136 0.1218 0.1639 0.1674 0.1885 0.1826 0.2697 0.2666 0.2729 0.2861 0.3255 0.2590 0.3645 0.5353 0.5046 0.5971 1.1779 1.2292 1.3189 0.8192 1.2177 0.4809 0.4908 0.6467 0.6526 0.6927 0.7201 0.9690 0.9567 1.0024 0.5385 0.5437 1.0944 0.7479 0.7371 1.0406 1.5018 0.7860 0.7946 1.4335 2.7974 1.9336 0.8066 0.7891 1.5501 1.5923 1.2843 1.3593 1.3790 1.5354 1.2785 1.2572 1.8910 1.2357 1.4450 1.4823 0.8752 0.8557 1.4275 0.9852 0.9614 1.3503 1.4443 1.2589 1.2185 1.2244 1.3113 1.3798 1.3955 1.4212 1.4620 1.4738 1.5986 1.5151 5.1840 6.5898 2.7042 2.7096 1.3688 1.3589 1.4028 1.5282 2.2583 2.2664 1.5833 1.4459 8.5196 8.8241 9.1076 9.1346 12.8228 5.5449 5.5691 5.6057 5.6075 5.6395 5.6688 5.9772 6.0151 6.0397 6.0470 6.0866 6.1489 6.2119 6.2159 6.2505 6.2545 6.3393 6.3416 6.3943 6.4133 6.4909 6.4887 0.0274 0.7232 1.1986 0.1836 2.8374 1.0738 1.9866 2.4696 0.3488 1.5675 2.1762 0.3964 0.5261 0.7329 0.3311 0.0545 3.3873 0.3126 0.0352 0.4615 0.6292 0.1180 7.8044 16.4408 2.8433 4.2950 2.7864 4.3125 1.1045 0.1234 3.5806 50.6239 54.9570 30.2587 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