Gaussian 09 GINC-KIMIK2074 CBGUSER 000278217 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,10,12,9,11,8,7,5,4,6,3,2,1/E:(1,2)/CRV:6.3,10.3/rA:36OCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s2;s5s6;s7;s2;s4;s9s11;s3;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32473.inp" -scrdir="/scratch/" chk=000278217.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 000278217 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 6 36 4 5 7 10 4 6 13 14 11 8 15 16 8 17 9 18 19 20 21 12 22 23 24 25 26 12 27 28 29 30 31 32 33 34 35 1.4374 0.9797 1.5288 1.5502 1.5564 1.5418 1.5292 1.5628 1.5425 1.541 1.3418 1.5268 1.1086 1.1061 1.5324 1.1142 1.5303 1.1045 1.1066 1.1056 1.1083 1.5331 1.1076 1.1054 1.0932 1.0995 1.0961 1.4986 1.0926 1.1088 1.1114 1.0978 1.0941 1.0955 1.096 1.0999 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 7 4 4 4 6 6 13 2 2 3 2 2 2 8 8 15 1 1 1 3 3 8 2 2 2 9 9 18 5 5 5 6 6 20 7 7 7 12 12 22 2 2 2 24 24 25 4 4 12 9 9 9 11 11 28 3 3 3 30 30 31 3 3 3 33 33 34 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 5 7 10 7 10 10 6 13 14 13 14 14 3 11 11 8 15 16 15 16 16 3 8 17 8 17 17 9 18 19 18 19 19 6 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 12 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 110.3509 111.8771 110.2757 109.1953 106.6851 109.8079 108.9384 111.678 112.257 109.1314 106.4685 108.9407 108.2462 118.5591 120.8623 120.4881 112.9484 109.6181 109.6063 109.0353 109.8255 105.5387 110.5473 109.3688 101.4814 113.1751 110.4938 111.1596 111.7158 109.8152 109.5849 110.117 109.293 106.1583 110.7105 110.8513 109.7962 110.1891 109.1035 106.0719 110.3104 109.9828 110.2623 109.8948 110.2676 106.0389 111.6516 111.2623 110.9323 107.7986 107.8234 107.1766 125.8494 121.2858 112.8529 113.3197 109.7489 109.7631 109.7124 108.3128 105.6935 111.0516 112.0637 111.2063 108.301 106.5228 107.4541 110.6781 111.5941 111.8142 107.0161 107.4931 108.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 5 5 7 7 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 7 7 7 6 6 13 13 14 14 4 4 4 13 13 13 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 13 13 13 2 2 3 3 2 2 2 15 15 15 16 16 16 1 1 1 3 3 3 17 17 17 2 2 2 18 18 18 19 19 19 7 7 7 22 22 22 23 23 23 4 4 4 27 27 27 1 1 1 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 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 8 17 3 11 3 11 3 11 8 15 16 8 15 16 8 15 16 9 18 19 9 18 19 9 18 19 24 25 26 24 25 26 24 25 26 2 11 2 11 2 11 1 8 17 1 8 17 1 8 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 27 12 27 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 12 22 23 12 22 23 12 22 23 11 28 29 11 28 29 11 28 29 9 28 29 9 28 29 -60.2082 65.0499 -177.4443 -42.0224 141.4202 -160.5882 22.8544 79.7438 -96.8137 49.1085 -72.6898 171.9144 169.7853 47.987 -67.4087 -72.305 165.8968 50.501 -50.7422 -173.2229 70.5347 -172.4387 65.0806 -51.1618 69.0812 -53.3995 -169.6419 177.758 -61.7532 57.4642 -59.2337 61.255 -179.5275 57.2675 177.7563 -63.0263 41.0904 -142.3389 160.5824 -22.8468 -79.4141 97.1567 75.6787 -47.3956 -172.7887 -47.1776 -170.2519 64.3549 -163.7055 73.2202 -52.1729 -61.6963 59.573 179.8655 60.7959 -177.9349 -57.6423 177.7871 -60.9437 59.3489 -59.4201 59.6442 -179.231 178.4114 -62.5243 58.6005 63.0251 -177.9106 -56.7859 -4.0876 177.2584 179.4213 0.7673 -57.2317 65.372 -177.759 64.8942 -172.5022 -55.6332 -179.9155 -57.3119 59.5572 -67.3275 169.6842 53.6113 56.3959 -66.5924 177.3346 -178.5699 58.4418 -57.6311 60.0043 -61.374 -177.9653 -177.6878 60.9339 -55.6574 -61.4417 177.18 60.5888 -39.2534 -162.2795 81.975 82.1771 -40.8489 -156.5944 -161.2808 75.6931 -40.0523 12.2964 135.3426 -109.7445 -168.9519 -45.9057 69.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7991 LenP2D= 27454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.92D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00228 0.00272 0.00323 0.00466 0.00566 0.00662 0.00814 0.00959 0.01651 0.01833 0.02612 0.02852 0.03008 0.03266 0.04157 0.04366 0.04476 0.04768 0.04791 0.04840 0.05191 0.05202 0.05220 0.05236 0.05514 0.05565 0.05620 0.05734 0.05788 0.05844 0.06100 0.06742 0.06915 0.07093 0.07644 0.07796 0.07936 0.08075 0.08174 0.08320 0.08554 0.09553 0.10017 0.10193 0.11819 0.12285 0.13988 0.14440 0.14878 0.15606 0.15948 0.15986 0.16000 0.16002 0.16006 0.16020 0.16072 0.16217 0.16260 0.16758 0.17887 0.18948 0.21485 0.22386 0.24900 0.26161 0.27455 0.27635 0.28179 0.28328 0.28440 0.28701 0.29046 0.29420 0.30916 0.31780 0.32073 0.32417 0.32551 0.32722 0.32766 0.32806 0.32969 0.32974 0.33047 0.33107 0.33178 0.33274 0.33737 0.33982 0.34111 0.34147 0.34173 0.34290 0.34423 0.34428 0.34722 0.34915 0.38530 0.51305 0.55130 RFO step: Lambda=-7.88709579D-08. 1 2 0.00085794 0.00000088 0.00000084 0.00000014 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 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 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 2.79814 1.87580 2.93921 2.95327 2.95046 2.95417 2.94100 2.96263 2.93718 2.95307 2.58260 2.91250 2.09676 2.09373 2.91567 2.08964 2.91108 2.09427 2.09771 2.09164 2.08957 2.91812 2.09134 2.09114 2.09222 2.08400 2.08578 2.86798 2.07386 2.09618 2.10113 2.08343 2.08855 2.08932 2.08804 2.07972 2.09205 1.88276 1.92971 1.90982 1.95441 1.87338 1.90264 1.89173 1.90577 1.97086 1.94374 1.88610 1.90449 1.85076 2.08412 2.09628 2.10278 1.98868 1.90437 1.89802 1.89554 1.92162 1.85051 1.94030 1.91756 1.80568 1.96961 1.89990 1.92379 1.96682 1.89897 1.90113 1.93373 1.89569 1.86448 1.93438 1.93769 1.91666 1.91805 1.89034 1.86486 1.90728 1.91730 1.93146 1.91987 1.92591 1.86173 1.91180 1.96106 1.95151 1.87048 1.88852 1.87728 2.20740 2.07564 2.00014 1.97046 1.93017 1.91723 1.90736 1.89534 1.83830 1.96158 1.94295 1.90490 1.90003 1.87278 1.87849 1.91687 1.98243 1.91492 1.88009 1.88547 1.88126 -0.83852 1.35437 -2.87503 -0.74722 2.39316 -2.80706 0.33332 1.37823 -1.76458 0.81362 -1.30795 2.96417 2.89562 0.77405 -1.23702 -1.34203 2.81958 0.80851 -0.90148 -3.05326 1.20349 -2.99618 1.13522 -0.89121 1.23435 -0.91744 -2.94387 2.87469 -1.33167 0.78135 -1.26759 0.80923 2.92225 0.76627 2.84310 -1.32707 0.78916 -2.35121 2.88784 -0.25253 -1.31520 1.82761 1.26157 -0.90203 -3.04367 -0.88840 -3.05200 1.08955 -2.89341 1.22618 -0.91546 -0.93969 1.19702 -3.01512 1.17022 -2.97626 -0.90521 -3.07287 -0.93616 1.13489 -1.00575 1.10079 -3.07576 -3.11086 -1.00432 1.10232 1.14461 -3.03203 -0.92539 0.03363 -3.10644 -3.10919 0.03392 -0.97875 1.15810 -3.06666 1.14770 -2.99863 -0.94021 -3.11641 -0.97956 1.07886 -1.14916 2.98578 0.95444 1.02691 -1.12133 3.13051 -3.12804 1.00690 -1.02443 1.09552 -1.01226 -3.06344 -3.05534 1.12006 -0.93112 -1.01256 -3.12034 1.11166 -0.67977 -2.82297 1.43847 1.42644 -0.71676 -2.73851 -2.80734 1.33264 -0.68910 0.14596 2.30183 -1.98462 -2.99710 -0.84123 1.15551 -0.00006 0.00001 -0.00003 0.00000 0.00002 -0.00004 -0.00005 0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00013 -0.00017 -0.00030 -0.00023 0.00004 -0.00007 -0.00011 0.00016 0.00005 -0.00005 0.00022 0.00011 0.00015 0.00012 0.00009 -0.00001 -0.00005 -0.00008 0.00017 0.00014 0.00011 0.00205 0.00210 0.00200 0.00200 0.00204 0.00194 0.00194 0.00199 0.00189 0.00003 -0.00021 0.00016 -0.00008 -0.00026 -0.00018 -0.00011 -0.00030 -0.00022 -0.00015 -0.00010 -0.00002 0.00005 0.00041 0.00031 0.00027 0.00007 -0.00002 -0.00006 0.00024 0.00014 0.00010 -0.00014 -0.00012 -0.00010 0.00007 0.00008 0.00011 -0.00007 -0.00006 -0.00003 -0.00011 -0.00004 -0.00005 -0.00003 0.00004 0.00003 -0.00008 -0.00001 -0.00002 0.00021 0.00018 0.00014 0.00044 0.00041 0.00037 -0.00022 0.00001 -0.00009 -0.00009 0.00009 -0.00020 -0.00005 0.00025 0.00008 -0.00013 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00008 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00001 0.00007 -0.00012 0.00006 -0.00003 0.00004 -0.00006 -0.00018 0.00024 -0.00004 0.00021 -0.00017 0.00008 0.00006 -0.00015 -0.00013 0.00008 0.00002 0.00003 -0.00006 0.00008 -0.00017 -0.00006 0.00016 0.00006 0.00007 -0.00005 0.00031 0.00004 -0.00013 -0.00004 -0.00012 -0.00009 -0.00007 0.00002 -0.00002 -0.00005 0.00005 0.00009 0.00005 0.00015 -0.00014 -0.00005 0.00005 -0.00006 -0.00001 0.00026 -0.00030 0.00004 0.00016 -0.00014 0.00007 -0.00009 0.00002 -0.00001 0.00006 0.00003 0.00003 -0.00010 -0.00002 0.00010 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 0.00013 0.00004 -0.00005 -0.00006 -0.00002 -0.00005 0.00097 0.00087 0.00088 -0.00015 -0.00022 -0.00026 -0.00033 -0.00028 -0.00035 0.00039 0.00038 0.00024 0.00051 0.00050 0.00035 0.00057 0.00056 0.00042 0.00066 0.00047 0.00062 0.00060 0.00041 0.00056 0.00058 0.00039 0.00054 0.00262 0.00282 0.00261 0.00250 0.00271 0.00250 0.00258 0.00279 0.00258 -0.00024 -0.00017 -0.00044 -0.00038 -0.00061 -0.00055 0.00011 0.00028 0.00025 0.00039 0.00056 0.00053 0.00050 0.00067 0.00064 0.00007 0.00007 0.00004 -0.00014 -0.00015 -0.00018 0.00000 -0.00001 -0.00004 0.00214 0.00219 0.00212 0.00193 0.00197 0.00190 0.00196 0.00201 0.00193 -0.00032 -0.00035 -0.00038 -0.00042 -0.00035 -0.00045 -0.00035 -0.00032 -0.00042 -0.00031 -0.00024 -0.00034 -0.00024 0.00026 0.00033 0.00022 0.00004 0.00010 -0.00001 0.00013 0.00019 0.00009 -0.00046 -0.00052 -0.00045 -0.00022 -0.00028 -0.00021 -0.00042 -0.00048 -0.00041 -0.00007 -0.00015 -0.00018 0.00011 0.00003 0.00000 0.00004 -0.00004 -0.00007 0.00053 0.00063 0.00057 0.00057 0.00066 0.00061 2.79793 1.87581 2.93912 2.95318 2.95055 2.95397 2.94095 2.96288 2.93726 2.95294 2.58260 2.91246 2.09676 2.09375 2.91568 2.08965 2.91110 2.09428 2.09771 2.09163 2.08954 2.91809 2.09132 2.09114 2.09221 2.08392 2.08579 2.86799 2.07387 2.09615 2.10115 2.08340 2.08859 2.08931 2.08805 2.07973 2.09202 1.88272 1.92970 1.90989 1.95428 1.87345 1.90261 1.89177 1.90571 1.97069 1.94398 1.88606 1.90470 1.85059 2.08420 2.09635 2.10264 1.98855 1.90445 1.89804 1.89557 1.92156 1.85059 1.94013 1.91749 1.80584 1.96966 1.89997 1.92374 1.96713 1.89901 1.90101 1.93369 1.89557 1.86439 1.93430 1.93771 1.91663 1.91800 1.89039 1.86495 1.90734 1.91745 1.93131 1.91982 1.92596 1.86167 1.91179 1.96133 1.95121 1.87052 1.88868 1.87713 2.20747 2.07555 2.00016 1.97045 1.93024 1.91725 1.90739 1.89524 1.83828 1.96168 1.94292 1.90488 1.89998 1.87277 1.87849 1.91700 1.98247 1.91486 1.88003 1.88545 1.88121 -0.83755 1.35524 -2.87415 -0.74737 2.39294 -2.80732 0.33299 1.37795 -1.76492 0.81402 -1.30756 2.96441 2.89612 0.77454 -1.23667 -1.34146 2.82014 0.80894 -0.90081 -3.05279 1.20412 -2.99558 1.13563 -0.89065 1.23493 -0.91705 -2.94333 2.87731 -1.32885 0.78396 -1.26509 0.81194 2.92475 0.76886 2.84589 -1.32449 0.78892 -2.35138 2.88740 -0.25291 -1.31581 1.82706 1.26167 -0.90176 -3.04342 -0.88801 -3.05144 1.09008 -2.89291 1.22685 -0.91482 -0.93961 1.19709 -3.01509 1.17008 -2.97640 -0.90539 -3.07287 -0.93617 1.13484 -1.00361 1.10298 -3.07364 -3.10894 -1.00235 1.10421 1.14657 -3.03002 -0.92346 0.03331 -3.10679 -3.10957 0.03351 -0.97910 1.15764 -3.06701 1.14739 -2.99905 -0.94052 -3.11666 -0.97991 1.07862 -1.14890 2.98611 0.95466 1.02694 -1.12123 3.13051 -3.12791 1.00710 -1.02435 1.09506 -1.01278 -3.06389 -3.05556 1.11978 -0.93133 -1.01298 -3.12082 1.11125 -0.67984 -2.82313 1.43828 1.42655 -0.71673 -2.73851 -2.80730 1.33260 -0.68917 0.14650 2.30246 -1.98405 -2.99653 -0.84056 1.15611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.004954 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.196432e-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 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 6 36 4 5 7 10 4 6 13 14 11 8 15 16 8 17 9 18 19 20 21 12 22 23 24 25 26 12 27 28 29 30 31 32 33 34 35 1.4807 0.9926 1.5554 1.5628 1.5613 1.5633 1.5563 1.5678 1.5543 1.5627 1.3667 1.5412 1.1096 1.108 1.5429 1.1058 1.5405 1.1082 1.1101 1.1068 1.1058 1.5442 1.1067 1.1066 1.1072 1.1028 1.1037 1.5177 1.0974 1.1093 1.1119 1.1025 1.1052 1.1056 1.1049 1.1005 1.1071 -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 = 0.0001|-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 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 6 4 4 4 5 5 7 4 4 4 6 6 13 2 2 3 2 2 2 8 8 15 1 1 1 3 3 8 2 2 2 9 9 18 5 5 5 6 6 20 7 7 7 12 12 22 2 2 2 24 24 25 4 4 12 9 9 9 11 11 28 3 3 3 30 30 31 3 3 3 33 33 34 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 5 7 10 7 10 10 6 13 14 13 14 14 3 11 11 8 15 16 15 16 16 3 8 17 8 17 17 9 18 19 18 19 19 6 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 12 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 107.874 110.5643 109.4246 111.9792 107.337 109.0132 108.3881 109.1925 112.9221 111.368 108.0658 109.1194 106.0408 119.4113 120.108 120.4806 113.9432 109.1126 108.7486 108.6065 110.1006 106.0265 111.1711 109.8679 103.4577 112.8502 108.8564 110.2248 112.6904 108.8029 108.9269 110.7946 108.6149 106.8267 110.8316 111.0216 109.8163 109.8963 108.3088 106.8485 109.2793 109.8534 110.6643 110.0005 110.3463 106.6692 109.5382 112.3607 111.8133 107.1707 108.2041 107.56 126.4747 118.9257 114.5996 112.8993 110.5907 109.849 109.2837 108.595 105.327 112.3903 111.3229 109.1425 108.8636 107.3023 107.6297 109.8288 113.5848 109.7166 107.7212 108.0295 107.7881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 5 5 7 7 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 7 7 7 6 6 13 13 14 14 4 4 4 13 13 13 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 13 13 13 2 2 3 3 2 2 2 15 15 15 16 16 16 1 1 1 3 3 3 17 17 17 2 2 2 18 18 18 19 19 19 7 7 7 22 22 22 23 23 23 4 4 4 27 27 1 1 1 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 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 8 17 3 11 3 11 3 11 8 15 16 8 15 16 8 15 16 9 18 19 9 18 19 9 18 19 24 25 26 24 25 26 24 25 26 2 11 2 11 2 11 1 8 17 1 8 17 1 8 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 27 12 27 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 12 22 23 12 22 23 12 22 23 11 28 29 11 28 29 11 28 29 9 28 29 9 28 -48.0438 77.5995 -164.7268 -42.8126 137.1179 -160.8324 19.098 78.9667 -101.1029 46.6173 -74.9398 169.8347 165.9066 44.3495 -70.876 -76.8929 161.55 46.3245 -51.6507 -174.9392 68.9552 -171.6685 65.043 -51.0626 70.7229 -52.5655 -168.6712 164.7076 -76.2991 44.7679 -72.6277 46.3656 167.4326 43.9041 162.8974 -76.0356 45.2156 -134.7146 165.4612 -14.469 -75.3553 104.7145 72.2825 -51.6827 -174.3893 -50.9015 -174.8668 62.4267 -165.7801 70.2547 -52.4519 -53.84 68.5843 -172.7537 67.0487 -170.5269 -51.8649 -176.0622 -53.6379 65.0241 -57.6255 63.0707 -176.2281 -178.2394 -57.5432 63.158 65.5814 -173.7224 -53.0212 1.9267 -177.986 -178.1436 1.9437 -56.0784 66.3541 -175.7068 65.7586 -171.8088 -53.8698 -178.5574 -56.1248 61.8142 -65.8423 171.0727 54.6856 58.8374 -64.2477 179.3653 -179.2236 57.6913 -58.6958 62.7688 -57.9981 -175.5223 -175.0583 64.1748 -53.3494 -58.0156 -178.7826 63.6933 -38.948 -161.7445 82.418 81.7292 -41.0674 -156.9048 -160.8486 76.3549 -39.4826 8.3631 131.8852 -113.7103 -171.7209 -48.1988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,12,9,11,8,7,5,4,6,3,2,1/E:(1,2)/CRV:6.3,10.3/rA:36OCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s2;s5s6;s7;s2;s4;s9s11;s3;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635101 0.000000 2.466775 2.628899 0.000000 3.132518 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1.768967 0.000000 6.169957 2.811671 4.689784 3.259604 4.246350 5.620473 2.174147 5.350639 1.107584 2.748689 2.975678 2.175538 5.624726 4.987577 4.657490 4.483501 6.604920 2.519560 3.085281 5.437940 6.311009 0.000000 6.399011 3.515361 5.487021 3.958061 4.663863 6.234886 2.176056 5.999355 1.105377 4.051233 3.459544 2.178643 6.220732 6.183510 4.671265 4.891468 7.314038 2.489027 2.508977 6.365421 6.812770 1.767802 0.000000 5.477117 2.194524 4.282234 3.469957 2.783274 4.541467 2.754217 3.570746 3.469524 1.093206 4.297212 4.474277 5.754787 4.216933 3.724968 2.486754 5.347368 2.475472 3.723820 3.238031 4.368134 3.070088 4.236720 0.000000 4.683471 2.194378 3.033407 2.775457 2.796406 3.455581 3.494622 2.849209 4.087411 1.099450 3.803308 4.526423 4.516282 2.563617 3.852332 3.023489 4.059193 3.723586 4.341131 2.256374 3.828875 3.731685 5.098197 1.771632 0.000000 5.511143 2.187681 3.679871 2.734414 3.493789 4.535621 2.791825 4.132140 2.771099 1.096074 3.180527 3.381987 4.940448 3.457193 4.332613 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85950 0.94161 0.90443 1.11004 1.35064 1.00361 0.33606 0.53375 0.26044 1.17432 0.81385 0.71959 0.54361 0.86939 0.86456 0.85752 -0.03381 -0.00990 -0.04871 1.17433 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0.25382 0.51636 0.27808 0.51562 0.28470 0.51519 0.27621 0.51139 0.25862 0.51613 0.27323 0.51597 0.27395 0.51715 0.26261 0.51886 0.27145 0.51557 0.25614 0.52102 0.26064 0.51296 0.27701 0.51059 0.27716 0.51153 0.25149 0.51823 0.27902 0.51529 0.26818 0.51384 0.26085 0.51952 0.27104 0.51626 0.26423 0.49410 0.17304 -1.9772 -0.3513 0.9793 2.2342 -91.9483 -85.7013 -89.0705 -0.4417 6.2309 -0.2011 -3.0416 3.2054 -0.1638 -0.4417 6.2309 -0.2011 -27.0202 5.9228 -15.9314 -6.2182 4.5676 16.0753 -14.4318 1.8661 -2.6025 -0.3328 -1867.7466 -1024.6383 -613.2422 -1.8847 48.7220 -11.3457 9.0309 -2.0573 6.5234 -477.4594 -445.6865 -280.8525 0.3843 -7.7681 -3.0454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,12,9,11,8,7,5,4,6,3,2,1/E:(1,2)/CRV:6.3,10.3/rA:36OCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s2;s5s6;s7;s2;s4;s9s11;s3;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658857 0.000000 2.515381 2.686762 0.000000 3.108927 1.555365 1.556312 0.000000 3.017012 1.562802 3.049148 2.563032 0.000000 1.480714 3.040020 1.567757 2.546406 2.539144 0.000000 4.557902 1.561316 3.979501 2.544028 2.516797 4.340074 0.000000 2.475062 2.602445 2.591728 2.960577 1.541226 1.542906 3.913947 0.000000 5.539679 2.581931 4.505826 2.954409 3.913067 5.292511 1.540477 5.144046 0.000000 4.900986 1.563281 3.409497 2.585162 2.545201 3.916361 2.534057 3.240569 3.137530 0.000000 3.926471 2.533670 2.539215 1.366653 3.722543 3.698394 2.809684 4.285224 2.551810 3.485068 0.000000 5.112861 3.051952 3.989152 2.576251 4.376992 5.011303 2.515647 5.320641 1.544205 3.872487 1.517670 0.000000 2.862919 4.024744 1.554291 2.592720 4.420735 2.526855 5.060150 3.925159 5.325386 4.844854 2.884761 4.382049 0.000000 3.856680 3.362403 1.562699 2.576121 3.832366 2.550447 4.808813 3.155763 5.201318 3.358811 3.510277 4.848924 2.490012 0.000000 2.701814 2.192943 3.474387 2.922218 1.109559 2.812991 2.608505 2.167432 4.045009 3.486331 3.844344 4.391970 4.590647 4.571148 0.000000 4.014797 2.187006 4.052288 3.508081 1.107956 3.502320 2.825195 2.185555 4.283474 2.653250 4.619437 5.059866 5.485990 4.598002 1.771295 0.000000 2.043870 4.062833 2.191172 3.500666 3.501106 1.105790 5.425451 2.187000 6.341343 4.732759 4.597650 5.992663 2.764305 2.707542 3.806491 4.346857 0.000000 5.291264 2.186621 4.833046 3.500132 2.773061 5.014034 1.108241 4.268926 2.193958 2.688001 3.890957 3.489863 6.042253 5.507061 2.935183 2.627062 6.068564 0.000000 4.170619 2.189583 4.173387 2.845162 2.656549 4.322669 1.110060 4.037862 2.167256 3.491107 2.985474 2.718327 5.066080 5.283958 2.267198 3.095198 5.427172 1.781199 0.000000 3.428723 2.922600 2.873424 3.352183 2.196446 2.183584 4.371227 1.106847 5.489480 2.994622 4.718329 5.759531 4.297927 2.845103 3.094937 2.515878 2.510785 4.621128 4.734382 0.000000 2.660820 3.548201 3.530957 3.971924 2.180262 2.162205 4.677243 1.105753 6.025849 4.209004 5.244939 6.241123 4.686076 4.117938 2.459949 2.533338 2.492226 4.909513 4.638647 1.776873 0.000000 6.131787 2.812936 4.711931 3.257401 4.272333 5.630993 2.180779 5.396243 1.106689 2.776899 2.989028 2.185944 5.629008 5.073679 4.656557 4.525775 6.612647 2.559754 3.087984 5.521423 6.352641 0.000000 6.359433 3.540933 5.555586 3.999549 4.704709 6.259093 2.191054 6.051467 1.106583 4.076091 3.481307 2.190289 6.304972 6.305680 4.684049 4.948574 7.332615 2.503539 2.536919 6.450399 6.851797 1.775346 0.000000 5.637071 2.197115 4.441913 3.521490 2.884082 4.755209 2.634766 3.816730 3.323360 1.107155 4.321981 4.412109 5.893496 4.429204 3.755714 2.567124 5.590096 2.315948 3.632095 3.573652 4.622427 2.913845 4.041488 0.000000 4.861191 2.229745 3.309987 3.000436 2.711728 3.647140 3.500158 2.879255 4.201204 1.102805 4.109843 4.771132 4.809403 2.896004 3.792177 2.784212 4.259344 3.632505 4.340714 2.288064 3.813794 3.834715 5.167590 1.778449 0.000000 5.518739 2.223606 3.645468 2.750003 3.514518 4.521495 2.931428 4.132045 2.963810 1.103750 3.306563 3.567344 4.893908 3.403801 4.368474 3.732404 5.295804 3.222250 3.956782 3.847934 5.167276 2.303434 3.922624 1.790972 1.780147 0.000000 4.111587 3.533584 2.713999 2.126725 4.583990 3.990001 3.889680 4.894939 3.530017 4.424852 1.097439 2.212317 2.433705 3.659866 4.647742 5.558399 4.720941 4.980368 3.945063 5.329209 5.819401 3.924293 4.367505 5.336471 4.914143 4.159636 0.000000 6.018546 3.924444 4.607228 3.333327 5.352186 5.821532 3.468200 6.208949 2.195412 4.452004 2.155386 1.109252 4.829879 5.244221 5.459898 6.008893 6.728247 4.342693 3.791192 6.534913 7.184850 2.425005 2.650379 5.003871 5.325817 3.886102 2.485691 0.000000 5.196836 3.717306 4.558162 3.233724 4.804056 5.405310 2.951851 5.793323 2.187870 4.773110 2.148431 1.111869 4.749276 5.638826 4.558164 5.514510 6.400093 3.899276 2.733560 6.394166 6.600017 3.076883 2.411457 5.242293 5.669694 4.603305 2.584998 1.765985 0.000000 2.598853 4.239944 2.221894 2.833366 4.554108 2.851209 5.013527 4.253889 5.283694 5.332544 2.855547 4.219728 1.102505 3.484042 4.456441 5.659786 3.231714 6.043704 4.789992 4.857116 4.899262 5.786483 6.150111 6.305977 5.453906 5.442048 2.319807 4.754617 4.325848 0.000000 3.936640 4.449269 2.210566 2.932997 5.144827 3.503390 5.392225 4.778614 5.353262 5.073294 2.863001 4.266929 1.105214 2.680394 5.397063 6.171690 3.732276 6.405652 5.520215 5.009138 5.637378 5.531426 6.326717 6.152888 5.098979 4.876532 2.159768 4.459498 4.724121 1.795812 0.000000 3.041721 4.833140 2.182944 3.532931 4.982428 2.676618 5.993250 4.163873 6.373833 5.560275 3.979513 5.483022 1.105620 2.745541 5.172193 6.015516 2.451721 6.919425 5.980382 4.458171 4.764077 6.644989 7.367843 6.610781 5.332866 5.680437 3.520964 5.924544 5.833352 1.778476 1.784394 0.000000 4.687117 3.721589 2.198717 2.800090 4.546431 3.515674 4.995279 4.127789 5.056745 3.543625 3.365560 4.591302 2.762369 1.104945 5.276107 5.288887 3.743087 5.739548 5.569134 3.812684 5.145671 4.790350 6.150420 4.627141 3.260352 3.231188 3.396463 4.757395 5.471625 3.761763 2.492437 3.180243 0.000000 4.252403 3.148197 2.242640 2.898121 3.501406 2.817946 4.662731 2.847283 5.203362 2.758676 4.013863 5.176709 3.487264 1.100541 4.428413 4.042141 3.026512 5.162673 5.271710 2.210539 3.804962 4.957328 6.292390 3.729029 2.023685 2.961519 4.406834 5.625969 6.036447 4.395862 3.744603 3.734699 1.781119 0.000000 4.078987 4.361748 2.198847 3.530893 4.589108 2.808410 5.834111 3.599544 6.275853 4.385615 4.416946 5.831798 2.653496 1.107067 5.269628 5.352665 2.508618 6.528439 6.223823 3.243309 4.374931 6.176513 7.376452 5.420662 3.780765 4.472714 4.382721 6.205168 6.553224 3.709321 2.890487 2.443550 1.789891 1.783594 0.000000 0.992631 3.209276 2.590938 2.671268 2.789354 2.019918 3.837739 2.782846 4.762881 4.631010 3.290866 4.316262 2.962613 4.092105 2.274188 3.824701 2.860412 4.639743 3.326322 3.786520 3.128413 5.465713 5.510340 5.318129 4.815774 5.199418 3.570784 5.274959 4.296383 2.495234 3.917708 3.454808 4.771329 4.489430 4.530916 0.000000 0.9717679 0.6085615 0.5218142 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7980 LenP2D= 27332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.58D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -582.606074665223 -582.712760556900 -0.106685891677 -582.970426183862 -0.257665626963 -582.972433641076 -0.002007457213 -582.978196782194 -0.005763141118 -582.978673798251 -0.000477016057 -582.978709760194 -0.000035961943 -582.978712816227 -0.000003056033 -582.978950314105 -0.000237497878 -582.978950999616 -0.000000685511 -582.978950970355 0.000000029260 -582.978951021513 -0.000000051157 -582.978951025339 -0.000000003826 -582.978951025953 -0.000000000614 -582.978951025965 -0.000000000012 -582.978951026 15 5.804071125801e+02 -3.394091295142e+03 1.211242521336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.77877848e-01 -1.38215421e-01 3.85295023e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012008492 0.001018582 -0.023884001 -0.007994791 -0.008367251 -0.007386440 0.011901947 0.004147267 0.002153995 0.011215486 -0.010069964 -0.002055952 -0.000016949 -0.001782409 -0.000137269 0.004830282 -0.001877655 0.009700802 -0.000611846 0.000367293 0.001369972 0.007119078 -0.007743951 0.006197414 -0.008254219 -0.001463471 0.000617937 0.002141641 -0.000797637 0.006055339 -0.011501958 0.016121917 -0.005424992 -0.009546689 0.002899885 -0.000740683 -0.001212230 0.002937019 -0.003020216 -0.000028977 -0.002967805 0.007164323 -0.001035432 0.000162526 -0.001480928 -0.001403543 -0.000242176 0.000392981 -0.006937619 0.000157128 0.004801046 0.000322512 -0.002816880 0.001533674 0.001372599 0.001323977 -0.001740601 -0.000431393 -0.000026208 0.001050132 0.000383157 0.002111819 0.000129273 0.000273030 -0.000027296 -0.000757198 -0.001241448 0.000228364 -0.000427609 -0.003636962 -0.008590629 -0.001005753 -0.003804066 -0.003767657 0.001365283 -0.002024429 0.003435066 0.002875242 0.004540640 0.000769005 -0.001211766 -0.000239964 0.001028387 -0.000976383 -0.000598537 0.000881404 -0.000218758 -0.001114145 0.000784695 -0.002678606 -0.001689745 0.005157037 0.004151079 0.006441486 -0.001251935 0.002976741 -0.003806291 0.004603318 0.001656520 0.004812207 0.002636769 0.002453551 0.008704834 0.000939646 0.000270788 -0.008936157 0.000081821 -0.003768937 0.023884001 0.005192632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.988757769702 -582.988772666188 -0.000014896485 -582.988772187932 0.000000478256 -582.988772859442 -0.000000671510 -582.988772860537 -0.000000001095 -582.988772863555 -0.000000003018 -582.988772863787 -0.000000000232 -582.988772863820 -0.000000000033 -582.988772864 8 5.797959304562e+02 -3.370969501370e+03 1.200067981821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.743843 -9.938172 -9.914212 -9.912921 -9.899572 -9.894632 -9.890028 -9.889147 -9.889097 -9.887541 -9.886009 -9.882179 -9.881021 -9.874820 -0.912674 -0.772148 -0.727597 -0.710453 -0.668618 -0.656290 -0.615176 -0.605299 -0.599990 -0.547513 -0.545948 -0.504126 -0.492233 -0.440356 -0.430973 -0.425565 -0.412792 -0.391694 -0.388233 -0.378903 -0.370955 -0.366530 -0.362144 -0.340790 -0.337918 -0.333772 -0.326727 -0.322613 -0.316400 -0.310323 -0.305088 -0.292342 -0.289816 -0.283481 -0.273283 -0.262317 -0.252973 -0.241710 -0.209671 -0.198140 -0.015176 0.048863 0.078973 0.092288 0.096149 0.099530 0.108647 0.112828 0.115834 0.120150 0.127609 0.134668 0.137850 0.140830 0.144048 0.146814 0.159247 0.163280 0.168537 0.174011 0.180704 0.183135 0.185992 0.196901 0.202228 0.206442 0.208534 0.212359 0.219823 0.222894 0.235034 0.237211 0.239747 0.247047 0.256288 0.259729 0.274160 0.283518 0.289752 0.304263 0.318131 0.326311 0.332542 0.336388 0.350840 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1.394133 1.372144 1.337071 1.466835 1.231456 1.121560 1.075938 0.983064 1.244241 1.093446 1.059691 1.073371 1.068667 1.127096 1.120897 1.194648 1.145971 1.206748 1.124147 1.348172 1.228933 1.223990 1.267044 1.204481 1.319219 1.211229 1.854910 1.489207 1.509295 1.817683 1.635108 1.435638 1.380591 1.135565 1.113985 1.220874 1.242395 1.174057 1.280255 1.162307 1.124563 1.083821 1.180050 1.257842 1.242474 1.182606 1.117778 1.105923 1.190134 1.273265 1.307419 1.200991 1.279955 1.108890 1.275768 1.310197 1.473580 1.098879 1.222013 1.434896 1.427302 1.332908 1.492072 1.407795 1.402082 1.384581 1.427526 1.294163 1.364504 1.579509 1.574707 1.485397 1.576671 1.501940 1.801787 1.688224 1.634991 1.830584 1.868447 1.671005 1.762413 2.377114 2.035094 2.083274 2.184173 2.173078 2.504729 2.143002 2.065415 2.047263 1.955141 2.045604 2.067880 1.967725 2.253750 2.349409 1.939776 1.741000 2.095364 1.927120 2.778011 1.864189 2.082543 2.214006 1.981721 2.221011 1.948853 2.215766 2.128537 2.661040 2.369804 2.857354 2.998524 3.082731 3.012988 2.981744 3.092805 3.078417 3.045520 2.984697 3.083410 2.876337 2.760550 2.698987 2.775160 2.637866 2.798790 2.737726 2.713087 2.793586 2.723223 2.707906 2.692880 2.755886 2.786023 2.714034 2.798111 2.845989 2.698718 2.798805 2.901667 2.974744 2.883466 3.175136 2.862204 3.342863 4.949268 57.415640 57.413884 57.407833 57.400049 57.401257 57.396197 57.398131 57.400355 57.388089 57.379323 57.390385 57.399236 57.399967 105.847224 5.797959304562D+02 PT2502.700S 2018-03-25T16:53:21.000+02:00 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.432373 0.249581 0.128415 0.393075 -0.525518 -0.137537 -0.469705 -0.486462 -0.457721 -0.769696 -0.413686 -0.448735 -0.747503 -0.741249 0.199883 0.223346 0.229121 0.205562 0.199679 0.208596 0.229996 0.210633 0.210079 0.220234 0.209694 0.228284 0.218339 0.210028 0.212248 0.236982 0.202751 0.216531 0.225313 0.209444 0.219513 0.332857 0.00000 -9.89463 -9.89003 -9.88915 -9.88910 -9.88754 -9.88601 -9.88218 -9.88102 -9.87482 -0.91267 -0.77215 -0.72760 -0.71045 -0.66862 -0.65629 -0.61518 -0.60530 -0.59999 -0.54751 -0.54595 -0.50413 -0.49223 -0.44036 -0.43097 -0.42556 -0.41279 -0.39169 -0.38823 -0.37890 -0.37096 -0.36653 -0.36214 -0.34079 -0.33792 -0.33377 -0.32673 -0.32261 -0.31640 -0.31032 -0.30509 -0.29234 -0.28982 -0.28348 -0.27328 -0.26232 -0.25297 -0.24171 -0.20967 -0.19814 -0.01518 0.04886 0.07897 0.09229 0.09615 0.09953 0.10865 0.11283 0.11583 0.12015 0.12761 0.13467 0.13785 0.14083 0.14405 0.14681 0.15925 0.16328 0.16854 0.17401 0.18070 0.18313 0.18599 0.19690 0.20223 0.20644 0.20853 0.21236 0.21982 0.22289 0.23503 0.23721 0.23975 0.24705 0.25629 0.25973 0.27416 0.28352 0.28975 0.30426 0.31813 0.32631 0.33254 0.33639 0.35084 0.35693 0.36976 0.37807 0.38272 0.38475 0.40280 0.41228 0.41299 0.42350 0.43060 0.44424 0.44905 0.44961 0.46358 0.47930 0.48669 0.50048 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74384 -9.93817 -9.91421 -9.91292 -9.89957 -9.89463 -9.89003 -9.88915 -9.88910 -9.88754 -9.88601 -9.88218 -9.88102 -9.87482 -0.91267 -0.77215 -0.72760 -0.71045 -0.66862 -0.65629 -0.61518 -0.60530 -0.59999 -0.54751 -0.54595 -0.50413 -0.49223 -0.44036 -0.43097 -0.42556 -0.41279 -0.39169 -0.38823 -0.37890 -0.37096 -0.36653 -0.36214 -0.34079 -0.33792 -0.33377 -0.32673 -0.32261 -0.31640 -0.31032 -0.30509 -0.29234 -0.28982 -0.28348 -0.27328 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85944 0.94536 0.92165 1.08932 1.34201 1.00145 0.32542 0.53435 0.29862 1.17438 0.81387 0.71916 0.56055 0.86314 0.85270 0.84969 -0.03608 -0.00150 -0.04183 1.17439 0.81388 0.72111 0.55549 0.85206 0.86218 0.85240 0.04624 -0.02401 0.03178 1.17446 0.81381 0.74378 0.46893 0.88024 0.89248 0.77434 -0.10931 -0.17702 0.18530 1.17430 0.81413 0.72063 0.65651 0.86152 0.88937 0.90353 0.07726 0.19529 0.20976 1.17450 0.81396 0.73864 0.59365 0.93785 0.88882 0.69554 0.20582 0.04375 0.02448 1.17432 0.81414 0.72208 0.65222 0.86477 0.89248 0.89334 0.09743 0.17181 0.18904 1.17427 0.81415 0.72189 0.64087 0.87533 0.87829 0.91548 0.11388 0.13041 0.20374 1.17428 0.81423 0.72048 0.64096 0.89207 0.85285 0.91644 0.16430 0.05706 0.21067 1.17427 0.81420 0.72435 0.71792 0.91699 0.91537 0.86767 0.23951 0.24640 0.15215 1.17441 0.81400 0.74146 0.61653 0.89107 0.92965 0.77136 0.05690 0.15584 0.27292 1.17427 0.81421 0.72231 0.64815 0.87190 0.88941 0.91016 0.09754 0.12154 0.19348 1.17425 0.81421 0.72351 0.71330 0.91047 0.87098 0.92215 0.24197 0.15427 0.22386 1.17427 0.81421 0.72379 0.71232 0.91775 0.92639 0.85572 0.22086 0.24261 0.14360 0.51421 0.27696 0.51465 0.27163 0.52013 0.25609 0.51511 0.28069 0.51434 0.28979 0.51455 0.28484 0.51194 0.26018 0.51589 0.26964 0.51502 0.27768 0.51152 0.27178 0.51532 0.27144 0.51201 0.26308 0.51913 0.24632 0.51201 0.27385 0.51046 0.27881 0.51121 0.25775 0.51228 0.28197 0.51127 0.27014 0.51001 0.26911 0.51662 0.26420 0.51086 0.27404 0.48794 0.17792 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.449986 0.245916 0.114484 0.352987 -0.502309 -0.117020 -0.471617 -0.468322 -0.443322 -0.768816 -0.424137 -0.442968 -0.748972 -0.731521 0.208826 0.213723 0.223780 0.204195 0.195876 0.200609 0.227878 0.214462 0.207301 0.216700 0.213239 0.224917 0.234547 0.214136 0.210726 0.231034 0.205759 0.218586 0.220878 0.219185 0.215104 0.334144 0.00000 -7.63287924e-01 -1.71937110e-03 5.09759945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9401 -0.0044 1.2957 2.3330 -90.9665 -85.6958 -90.1208 -0.0693 7.1095 -1.0395 -2.0388 3.2319 -1.1931 -0.0693 7.1095 -1.0395 -23.4254 7.1683 -10.0851 -5.5442 4.8102 16.5796 -16.6234 4.1046 -2.0757 -0.7960 -1875.9056 -1048.8784 -650.3329 -15.1600 35.1853 -23.3018 18.8152 -5.0241 14.3669 -482.9890 -459.6661 -287.6764 3.3857 -10.5995 -6.0607 0 -582.9887729 5.533E-9 1.933E-5 -1.5158162,2.4028318,-0.8870156,-0.0515033,5.2857715,-0.7728317 C01 [X(C13H22O1)] -0.7632879 -0.0017194 0.5097599 @ -0.000001777 -0.000024160 0.000063723 0.000012922 0.000006610 0.000029992 -0.000053445 -0.000036929 0.000048881 0.000022976 -0.000018135 0.000008054 -0.000009088 0.000006010 -0.000019224 0.000030436 -0.000055760 -0.000062368 -0.000007335 0.000011549 0.000023584 0.000003492 -0.000012936 -0.000006615 -0.000004921 0.000017334 -0.000017129 0.000023881 -0.000013048 -0.000037164 0.000007843 0.000004580 -0.000014209 -0.000004655 0.000007174 -0.000001582 0.000023671 0.000005331 -0.000022363 -0.000003579 0.000059028 -0.000029368 -0.000007297 0.000002017 0.000004937 -0.000006870 -0.000004722 0.000014960 0.000001534 -0.000026585 0.000012130 -0.000012302 0.000008956 -0.000010296 -0.000002945 0.000005537 -0.000002130 -0.000010691 -0.000001463 0.000005883 -0.000018527 -0.000009419 0.000011237 -0.000006569 0.000026594 -0.000015666 0.000001821 0.000006652 -0.000003770 0.000002479 0.000008212 0.000000763 -0.000034613 0.000016552 0.000012708 0.000007924 0.000021852 -0.000011915 0.000025860 0.000003092 0.000011116 0.000016964 0.000012348 -0.000014967 0.000009151 0.000009302 -0.000009950 0.000020255 -0.000002953 0.000012212 -0.000004822 0.000003253 0.000002694 -0.000000105 -0.000017350 -0.000003853 0.000000835 -0.000008833 0.000012501 0.000003610 -0.000005349 0.000002978 -0.000016352 -0.000004136 -0.000001034 -0.000009761 -0.000000205 0.000005250 172.13849999999996 AuxInfo=1/0/N:13,14,10,12,9,11,8,7,5,4,6,3,2,1/E:(1,2)/CRV:6.3,10.3/rA:36OCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s2;s5s6;s7;s2;s4;s9s11;s3;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278217 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,10,12,9,11,8,7,5,4,6,3,2,1/E:(1,2)/CRV:6.3,10.3/rA:36OCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s2;s5s6;s7;s2;s4;s9s11;s3;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-691.inp" -scrdir="/scratch/" chk=000278217-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 000278217 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000362 0.000103 0.051703 0.016038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.739998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.1167991228 184 424 184 54 54 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 36 36 36 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,12,9,11,8,7,5,4,6,3,2,1/E:(1,2)/CRV:6.3,10.3/rA:36OCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s2;s5s6;s7;s2;s4;s9s11;s3;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658856 0.000000 2.515381 2.686762 0.000000 3.108927 1.555365 1.556311 0.000000 3.017011 1.562801 3.049147 2.563032 0.000000 1.480714 3.040020 1.567758 2.546406 2.539144 0.000000 4.557902 1.561317 3.979501 2.544029 2.516797 4.340075 0.000000 2.475062 2.602445 2.591729 2.960578 1.541226 1.542906 3.913948 0.000000 5.539679 2.581931 4.505825 2.954409 3.913066 5.292511 1.540476 5.144046 0.000000 4.900986 1.563281 3.409497 2.585163 2.545201 3.916361 2.534058 3.240569 3.137531 0.000000 3.926471 2.533671 2.539214 1.366653 3.722544 3.698394 2.809685 4.285224 2.551811 3.485069 0.000000 5.112861 3.051952 3.989151 2.576251 4.376992 5.011304 2.515646 5.320641 1.544205 3.872488 1.517670 0.000000 2.862919 4.024744 1.554290 2.592720 4.420734 2.526855 5.060150 3.925159 5.325386 4.844854 2.884761 4.382049 0.000000 3.856680 3.362403 1.562699 2.576121 3.832366 2.550447 4.808814 3.155763 5.201319 3.358812 3.510277 4.848924 2.490012 0.000000 2.701814 2.192942 3.474387 2.922218 1.109559 2.812992 2.608505 2.167432 4.045008 3.486331 3.844344 4.391969 4.590647 4.571148 0.000000 4.014797 2.187005 4.052288 3.508081 1.107957 3.502320 2.825196 2.185556 4.283474 2.653250 4.619437 5.059865 5.485990 4.598003 1.771295 0.000000 2.043870 4.062833 2.191172 3.500666 3.501105 1.105790 5.425451 2.187000 6.341342 4.732759 4.597649 5.992662 2.764305 2.707542 3.806491 4.346857 0.000000 5.291264 2.186621 4.833046 3.500132 2.773061 5.014034 1.108241 4.268926 2.193958 2.688001 3.890957 3.489862 6.042252 5.507061 2.935183 2.627062 6.068564 0.000000 4.170618 2.189583 4.173386 2.845161 2.656548 4.322669 1.110059 4.037862 2.167255 3.491107 2.985474 2.718327 5.066080 5.283958 2.267197 3.095198 5.427172 1.781199 0.000000 3.428723 2.922599 2.873425 3.352183 2.196446 2.183584 4.371228 1.106848 5.489479 2.994622 4.718329 5.759531 4.297926 2.845103 3.094937 2.515879 2.510785 4.621128 4.734382 0.000000 2.660820 3.548200 3.530958 3.971925 2.180262 2.162206 4.677244 1.105753 6.025849 4.209004 5.244939 6.241123 4.686076 4.117939 2.459949 2.533338 2.492227 4.909513 4.638646 1.776874 0.000000 6.131788 2.812937 4.711931 3.257401 4.272333 5.630994 2.180779 5.396244 1.106689 2.776900 2.989029 2.185944 5.629008 5.073680 4.656557 4.525775 6.612647 2.559754 3.087983 5.521424 6.352642 0.000000 6.359433 3.540933 5.555586 3.999549 4.704709 6.259093 2.191053 6.051468 1.106583 4.076091 3.481307 2.190290 6.304972 6.305680 4.684049 4.948574 7.332615 2.503539 2.536919 6.450399 6.851797 1.775346 0.000000 5.637071 2.197114 4.441913 3.521490 2.884082 4.755209 2.634766 3.816730 3.323360 1.107154 4.321981 4.412109 5.893496 4.429204 3.755713 2.567124 5.590096 2.315948 3.632095 3.573652 4.622427 2.913845 4.041488 0.000000 4.861191 2.229745 3.309987 3.000436 2.711728 3.647140 3.500158 2.879255 4.201203 1.102805 4.109843 4.771131 4.809402 2.896005 3.792176 2.784212 4.259344 3.632505 4.340713 2.288063 3.813794 3.834716 5.167589 1.778449 0.000000 5.518739 2.223606 3.645468 2.750003 3.514518 4.521496 2.931429 4.132045 2.963810 1.103750 3.306563 3.567344 4.893908 3.403802 4.368474 3.732404 5.295804 3.222250 3.956782 3.847934 5.167276 2.303435 3.922624 1.790972 1.780147 0.000000 4.111587 3.533584 2.713999 2.126725 4.583990 3.990001 3.889680 4.894939 3.530016 4.424853 1.097438 2.212316 2.433705 3.659866 4.647742 5.558399 4.720941 4.980368 3.945062 5.329209 5.819401 3.924292 4.367504 5.336471 4.914143 4.159636 0.000000 6.018546 3.924444 4.607228 3.333327 5.352186 5.821533 3.468200 6.208949 2.195412 4.452004 2.155386 1.109252 4.829879 5.244222 5.459897 6.008893 6.728247 4.342692 3.791191 6.534913 7.184850 2.425004 2.650379 5.003871 5.325817 3.886101 2.485691 0.000000 5.196837 3.717307 4.558161 3.233725 4.804056 5.405311 2.951851 5.793324 2.187870 4.773111 2.148431 1.111869 4.749276 5.638827 4.558164 5.514510 6.400093 3.899276 2.733560 6.394166 6.600017 3.076883 2.411457 5.242293 5.669694 4.603306 2.584998 1.765985 0.000000 2.598853 4.239944 2.221893 2.833365 4.554108 2.851209 5.013526 4.253889 5.283693 5.332544 2.855547 4.219727 1.102504 3.484042 4.456441 5.659786 3.231713 6.043703 4.789991 4.857115 4.899263 5.786482 6.150111 6.305977 5.453905 5.442048 2.319806 4.754617 4.325848 0.000000 3.936640 4.449270 2.210565 2.932996 5.144826 3.503390 5.392226 4.778614 5.353262 5.073294 2.863001 4.266929 1.105214 2.680394 5.397063 6.171690 3.732276 6.405652 5.520215 5.009138 5.637378 5.531426 6.326717 6.152888 5.098979 4.876532 2.159768 4.459498 4.724121 1.795812 0.000000 3.041721 4.833140 2.182944 3.532931 4.982428 2.676618 5.993250 4.163874 6.373833 5.560275 3.979512 5.483022 1.105620 2.745541 5.172194 6.015516 2.451721 6.919424 5.980381 4.458171 4.764078 6.644989 7.367843 6.610781 5.332865 5.680437 3.520964 5.924544 5.833352 1.778476 1.784393 0.000000 4.687117 3.721589 2.198717 2.800090 4.546431 3.515674 4.995279 4.127789 5.056745 3.543625 3.365560 4.591301 2.762370 1.104945 5.276107 5.288887 3.743088 5.739547 5.569134 3.812684 5.145671 4.790351 6.150420 4.627140 3.260352 3.231188 3.396463 4.757395 5.471625 3.761763 2.492438 3.180243 0.000000 4.252403 3.148196 2.242641 2.898121 3.501405 2.817946 4.662731 2.847283 5.203362 2.758675 4.013863 5.176709 3.487264 1.100542 4.428413 4.042141 3.026512 5.162672 5.271710 2.210539 3.804962 4.957328 6.292390 3.729028 2.023685 2.961518 4.406835 5.625969 6.036448 4.395862 3.744603 3.734699 1.781119 0.000000 4.078988 4.361748 2.198847 3.530893 4.589108 2.808410 5.834112 3.599544 6.275852 4.385615 4.416946 5.831797 2.653495 1.107066 5.269628 5.352665 2.508618 6.528438 6.223822 3.243309 4.374932 6.176513 7.376452 5.420662 3.780765 4.472714 4.382721 6.205168 6.553224 3.709320 2.890486 2.443550 1.789891 1.783595 0.000000 0.992630 3.209277 2.590938 2.671269 2.789354 2.019918 3.837740 2.782846 4.762881 4.631011 3.290866 4.316262 2.962613 4.092105 2.274189 3.824701 2.860412 4.639743 3.326322 3.786520 3.128413 5.465714 5.510340 5.318130 4.815774 5.199418 3.570784 5.274960 4.296383 2.495234 3.917708 3.454808 4.771329 4.489430 4.530916 0.000000 C13H22O 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,12,9,11,8,7,5,4,6,3,2,1/E:(1,2)/CRV:6.3,10.3/rA:36OCCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s2;s5s6;s7;s2;s4;s9s11;s3;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9717678 0.6085615 0.5218142 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= 8256 NPrTT= 40830 LenC2= 7980 LenP2D= 27332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.58D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -582.633716356139 -582.735519840522 -0.101803484383 -582.980863828507 -0.245343987985 -582.982927209400 -0.002063380893 -582.988245728269 -0.005318518869 -582.988495583194 -0.000249854925 -582.988544311401 -0.000048728207 -582.988547761448 -0.000003450047 -582.988780279831 -0.000232518383 -582.988781215480 -0.000000935649 -582.988781200074 0.000000015406 -582.988781237800 -0.000000037726 -582.988781241101 -0.000000003301 -582.988781241781 -0.000000000680 -582.988781241819 -0.000000000038 -582.988781241808 0.000000000011 -582.988781242 16 5.797960221850e+02 -3.370969645262e+03 1.200068042712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024835. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.02D-15 1.00D-09 XBig12= 1.47D+02 5.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.02D-15 1.00D-09 XBig12= 1.79D+01 1.17D+00. 108 vectors produced by pass 2 Test12= 7.02D-15 1.00D-09 XBig12= 3.38D-02 1.27D-02. 108 vectors produced by pass 3 Test12= 7.02D-15 1.00D-09 XBig12= 7.86D-06 2.00D-04. 46 vectors produced by pass 4 Test12= 7.02D-15 1.00D-09 XBig12= 4.16D-10 1.53D-06. 3 vectors produced by pass 5 Test12= 7.02D-15 1.00D-09 XBig12= 1.88D-14 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.803 -5.926 138.799 5.478 -3.517 118.954 235.336 -22.560 236.244 9.748 -11.803 208.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2306.700S 2018-03-25T17:03:09.000+02:00 -18.74386 -9.93819 -9.91422 -9.91291 -9.89956 -9.89463 -9.89003 -9.88915 -9.88909 -9.88752 -9.88601 -9.88218 -9.88100 -9.87482 -0.91268 -0.77214 -0.72760 -0.71045 -0.66862 -0.65629 -0.61517 -0.60530 -0.59999 -0.54751 -0.54595 -0.50412 -0.49223 -0.44035 -0.43097 -0.42557 -0.41280 -0.39169 -0.38823 -0.37890 -0.37095 -0.36653 -0.36214 -0.34079 -0.33792 -0.33377 -0.32673 -0.32261 -0.31639 -0.31032 -0.30509 -0.29234 -0.28982 -0.28348 -0.27328 -0.26232 -0.25297 -0.24171 -0.20967 -0.19814 -0.01517 0.04886 0.07897 0.09230 0.09616 0.09955 0.10865 0.11282 0.11584 0.12016 0.12761 0.13469 0.13786 0.14083 0.14405 0.14682 0.15925 0.16329 0.16854 0.17402 0.18070 0.18313 0.18600 0.19691 0.20224 0.20645 0.20854 0.21236 0.21983 0.22290 0.23503 0.23722 0.23975 0.24706 0.25629 0.25974 0.27417 0.28352 0.28976 0.30426 0.31816 0.32632 0.33252 0.33640 0.35084 0.35694 0.36977 0.37809 0.38274 0.38475 0.40281 0.41228 0.41299 0.42350 0.43060 0.44426 0.44905 0.44961 0.46359 0.47926 0.48667 0.50050 0.52006 0.53317 0.54221 0.56079 0.56935 0.57652 0.58836 0.60448 0.62241 0.66719 0.68355 0.69051 0.72150 0.72986 0.76556 0.79946 0.86515 0.87471 0.89374 0.91767 0.92379 0.94009 0.95462 0.97201 0.98242 1.01279 1.01842 1.03114 1.05190 1.07679 1.08017 1.09849 1.10706 1.11504 1.12076 1.13729 1.14816 1.16937 1.17043 1.17932 1.19458 1.19984 1.22515 1.25726 1.26301 1.28608 1.29737 1.36546 1.39495 1.45011 1.46953 1.48302 1.50020 1.75885 22.41758 22.56107 22.58842 22.60580 22.61851 22.64736 22.65750 22.67080 22.68652 22.69774 22.71169 22.76287 22.78039 41.54475 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.449862 0.246546 0.115109 0.352389 -0.502529 -0.118023 -0.471599 -0.467822 -0.443233 -0.768854 -0.424168 -0.442898 -0.748877 -0.731549 0.208874 0.213694 0.223903 0.204168 0.195836 0.200568 0.227880 0.214415 0.207283 0.216695 0.213167 0.224868 0.234560 0.214118 0.210704 0.231014 0.205725 0.218557 0.220872 0.219146 0.215110 0.334213 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 O C C C C C C C C C C C C C -0.115648 0.246546 0.115109 0.352389 -0.079961 0.105880 -0.071596 -0.039374 -0.021535 -0.114124 -0.189607 -0.018076 -0.093581 -0.076422 0.00000 -7.49785953e-01 -2.35133668e-02 5.28542779e-01 1.50802550e+02 -5.92551986e+00 1.38799431e+02 5.47840111e+00 -3.51726930e+00 1.18954481e+02 -23.2689 -0.0006 0.0003 0.0004 2.3976 24.6010 66.2094 89.4287 141.7572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.3887 89.3820 141.7117 163.7625 180.2142 219.3304 245.3776 254.4622 268.8157 279.4501 288.6150 300.1078 324.1206 337.6479 348.1087 363.6056 403.3840 425.9375 454.8947 474.8027 482.5941 520.0835 568.7090 626.2660 661.5725 677.0581 768.5138 792.7385 813.4915 845.1942 863.8219 881.5713 899.7311 912.6989 933.0121 939.6578 946.2726 971.2058 983.6492 1000.8692 1007.7937 1027.3558 1041.1560 1073.2805 1099.4034 1107.0486 1132.4795 1146.4893 1152.0770 1167.9018 1178.2161 1194.5901 1207.6378 1231.6026 1242.2674 1258.0061 1279.0415 1309.6723 1323.3415 1329.2468 1339.2403 1342.4960 1350.5632 1358.1818 1364.9864 1376.9029 1383.8033 1395.8933 1453.0177 1454.5574 1457.0666 1461.6571 1465.4954 1473.1335 1477.4914 1480.6007 1483.8314 1487.9952 1501.7291 1649.3610 2944.9512 2958.5217 2968.1780 2977.3326 2978.8363 2983.9131 2984.4428 2994.1541 2998.2454 3018.2431 3023.8511 3029.0576 3045.4839 3051.8207 3064.8120 3069.6345 3072.9723 3093.1632 3095.6824 3108.1295 3117.2795 3530.5181 3.4328 2.9567 1.1810 1.7403 2.3549 1.6520 2.4324 2.2742 1.5296 1.7989 1.7506 2.4003 1.5146 2.3489 2.7007 1.6743 2.4701 2.7956 2.7453 2.8075 2.9811 3.0486 2.5657 3.7407 3.2240 2.5431 2.2004 1.9231 1.4521 3.0692 2.1836 1.6365 2.0152 2.2609 1.6349 1.8761 1.6675 2.0308 1.6585 1.7670 1.5777 1.9846 2.1607 1.6701 1.5381 1.6426 2.1636 1.3370 2.2703 1.5051 2.6283 2.2426 1.9538 1.5842 1.6658 1.4986 1.5901 1.4621 1.6772 1.4870 1.4906 1.4440 1.4858 1.4138 1.1688 1.2220 1.2117 1.1967 1.0835 1.0823 1.0683 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