Gaussian 09 GINC-KIMIK2027 CBGUSER 000169268 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,11,10,12,6,7,4,8,9,13,5,3,1,2/E:(1,2)(9,10)(14,15)/CRV:5.3,7.3,11.3,12.3/rA:37OOCCC3CC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s5;s4s5;s1;s2s8;s6;s5;s10;s12;s13;s13;s3;s4;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3763.inp" -scrdir="/scratch/" chk=000169268.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000169268 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 3 8 3 9 4 16 7 17 18 6 7 11 10 19 20 21 9 22 23 24 25 12 26 27 28 29 30 13 31 14 15 32 33 34 35 36 37 1.434 1.4274 1.4335 1.4263 1.5165 1.0963 1.5025 1.0945 1.0984 1.5144 1.3476 1.5078 1.5344 1.0974 1.0973 1.0894 1.5041 1.0926 1.0954 1.0927 1.0954 1.5035 1.0968 1.096 1.0947 1.0955 1.0914 1.3464 1.0895 1.5021 1.506 1.0947 1.0946 1.0949 1.0957 1.0916 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 7 7 17 6 6 7 5 5 5 10 10 19 4 4 5 1 1 1 9 9 22 2 2 2 8 8 24 6 6 6 12 12 26 5 5 5 28 28 29 10 10 13 12 12 14 13 13 13 32 32 33 13 13 13 35 35 36 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 2 4 16 4 16 16 7 17 18 17 18 18 7 11 11 10 19 20 19 20 20 5 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 104.7073 104.165 109.947 109.9276 108.059 109.3967 108.2377 111.2429 111.2416 111.043 109.5607 112.6411 107.581 104.4623 124.9683 115.1352 119.8638 114.0448 108.53 109.793 108.7968 109.5093 105.8332 128.1028 114.5717 117.3253 103.4966 110.7705 107.9856 113.4566 111.5383 109.3547 103.097 110.8277 108.1689 113.439 111.6386 109.4227 112.7385 110.5301 109.4763 108.5159 110.638 104.6328 110.3667 109.8648 114.8449 108.2111 106.4672 106.8158 128.1802 114.5371 117.2819 125.4392 120.3187 114.2404 110.4373 110.455 111.5283 108.7185 107.8101 107.7852 109.7705 114.7961 109.8231 106.7709 108.0789 107.3573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 16 16 16 3 3 17 17 18 18 7 7 7 11 11 11 6 6 11 11 6 6 6 7 7 7 5 5 5 19 19 19 20 20 20 1 1 1 22 22 22 23 23 23 6 6 26 26 27 27 10 10 31 31 12 12 12 15 15 15 12 12 12 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 8 8 8 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 2 4 16 9 22 23 1 4 16 8 24 25 7 17 18 7 17 18 7 17 18 5 21 5 21 5 21 10 19 20 10 19 20 4 21 4 21 28 29 30 28 29 30 12 26 27 12 26 27 12 26 27 2 24 25 2 24 25 2 24 25 13 31 13 31 13 31 14 15 14 15 32 33 34 32 33 34 35 36 37 35 36 37 8.8575 -111.6318 126.7956 -28.553 -150.4805 89.7976 15.7615 136.5709 -102.066 -32.6194 -154.3182 85.7281 -59.4284 174.2672 59.3899 179.7504 53.446 -61.4313 60.2223 -66.0821 179.0407 -89.9702 90.1721 35.4481 -144.4096 150.0314 -29.8262 -119.2901 119.2659 4.0235 62.8036 -58.6404 -173.8828 -177.814 2.0403 0.0002 179.8545 -66.2692 52.978 173.393 115.7092 -125.0436 -4.6286 59.4627 -62.1806 -176.9247 -179.2412 59.1156 -55.6285 -64.0046 174.3521 59.608 38.6899 158.6073 -77.2045 158.8021 -81.2804 42.9078 -77.1664 42.7511 166.9392 84.3067 -95.3502 -152.9164 27.4267 -38.66 141.6831 179.9957 -0.5041 -0.3555 179.1447 -120.3413 119.3597 -0.4811 60.1319 -60.1671 179.9921 -123.3104 -3.0577 117.9973 56.243 176.4957 -62.4493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8291 LenP2D= 26820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.69D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00099 0.00121 0.00278 0.00418 0.00519 0.00655 0.00708 0.01062 0.01272 0.01343 0.01403 0.01613 0.01749 0.02723 0.02870 0.04099 0.04285 0.04466 0.04863 0.05121 0.05401 0.05432 0.05526 0.05685 0.05742 0.06200 0.06791 0.06891 0.07105 0.07152 0.07280 0.07300 0.07336 0.09021 0.09339 0.09498 0.09616 0.10264 0.11028 0.11254 0.11912 0.12881 0.13010 0.13170 0.15568 0.15797 0.15952 0.16000 0.16006 0.16038 0.16060 0.16126 0.16155 0.16209 0.16545 0.17212 0.21237 0.21568 0.22031 0.22597 0.22902 0.23154 0.23795 0.24550 0.25687 0.27904 0.29113 0.30365 0.30804 0.31174 0.31484 0.31803 0.31976 0.32107 0.32612 0.33525 0.33901 0.33976 0.34015 0.34054 0.34086 0.34130 0.34175 0.34207 0.34236 0.34242 0.34273 0.34313 0.34356 0.34431 0.34507 0.34570 0.34715 0.34812 0.34901 0.35203 0.35763 0.37311 0.37685 0.39835 0.40381 0.41075 0.56698 0.59664 RFO step: Lambda=-2.89552062D-08. 1 2 3 0.00230418 0.00000225 0.00000000 0.00000176 0.00000005 0.00000005 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 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 2.81159 2.79904 2.78940 2.79703 2.90068 2.09412 2.86245 2.08757 2.09472 2.88643 2.57996 2.87147 2.95238 2.09946 2.09061 2.07956 2.90694 2.08156 2.09337 2.08109 2.09411 2.86534 2.09949 2.09009 2.09314 2.09381 2.08224 2.57862 2.08096 2.87540 2.87131 2.09524 2.09517 2.08604 2.09441 2.08293 2.09520 1.86381 1.86005 1.86313 1.96107 1.84853 1.89648 1.93219 1.96015 1.95440 1.87524 1.86912 1.95828 1.93187 1.87037 2.09557 2.01355 2.17397 2.00068 1.90043 1.91287 1.87884 1.89641 1.87010 2.23319 1.99293 2.05707 1.79175 1.87097 1.93168 1.99408 1.94502 1.92456 1.78772 1.86894 1.92983 1.99842 1.94522 1.92714 1.96917 1.89676 1.89092 1.91894 1.93609 1.84749 1.94028 1.92732 1.97308 1.85952 1.87697 1.88189 2.23315 1.99848 2.05155 2.10814 2.17604 1.99899 1.93996 1.93784 1.95039 1.85933 1.88739 1.88542 1.93132 1.97477 1.92961 1.88636 1.85858 1.87856 0.16833 -1.90894 2.22815 -0.51582 -2.62206 1.56161 0.26752 2.38631 -1.73655 -0.57783 -2.68613 1.49673 -1.13899 2.98632 0.98180 3.08657 0.92869 -1.07583 0.94302 -1.21486 3.06381 -2.17656 0.96424 -0.06608 3.07471 2.02235 -1.12004 -2.05246 2.12548 0.08498 1.10339 -1.00186 -3.04235 -3.12931 0.01310 -0.00336 3.13905 -1.13827 0.92189 3.03188 2.01830 -2.20472 -0.09473 1.11124 -1.02167 -3.02136 -3.05481 1.09546 -0.90423 -1.03508 3.11519 1.11550 0.66859 2.68498 -1.39512 2.68785 -1.57893 0.62415 -1.39947 0.61693 2.82001 2.43670 -0.70196 -1.72609 1.41844 0.31141 -2.82724 -3.13815 0.00953 0.00042 -3.13508 -2.11371 2.10301 -0.00336 1.02238 -1.04409 3.13273 -2.18944 -0.06961 2.03891 0.95790 3.07773 -1.09693 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00006 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00006 -0.00001 -0.00001 0.00004 0.00007 -0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00006 -0.00004 -0.00003 0.00005 -0.00003 0.00005 0.00000 0.00000 -0.00003 0.00002 -0.00007 -0.00007 0.00004 0.00011 0.00006 -0.00006 -0.00003 0.00001 0.00002 0.00004 0.00004 -0.00002 0.00001 -0.00006 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00003 -0.00007 0.00001 0.00016 -0.00010 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00012 -0.00014 0.00002 -0.00011 -0.00001 0.00012 0.00000 0.00021 -0.00001 0.00003 -0.00005 -0.00018 -0.00019 -0.00008 0.00029 0.00000 -0.00012 0.00010 -0.00047 -0.00050 -0.00048 0.00032 0.00028 0.00027 0.00043 0.00048 0.00040 -0.00022 -0.00019 -0.00017 0.00059 0.00068 0.00067 0.00057 0.00066 0.00065 0.00062 0.00071 0.00069 0.00117 0.00110 0.00108 0.00101 0.00110 0.00103 0.00014 0.00009 0.00019 -0.00002 -0.00007 0.00003 -0.00012 -0.00004 0.00005 0.00013 -0.00176 -0.00180 -0.00179 -0.00193 -0.00197 -0.00196 0.00069 0.00085 0.00077 0.00063 0.00080 0.00071 0.00064 0.00081 0.00072 -0.00007 -0.00007 -0.00009 0.00001 0.00001 -0.00002 -0.00005 -0.00005 -0.00007 0.00040 0.00030 0.00029 0.00019 0.00024 0.00013 -0.00023 -0.00052 -0.00013 -0.00041 0.00060 0.00043 0.00053 0.00086 0.00068 0.00078 0.00147 0.00127 0.00155 0.00120 0.00100 0.00129 -0.00010 -0.00003 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00006 0.00003 -0.00003 0.00013 0.00001 -0.00007 -0.00008 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-0.00002 0.00007 -0.00002 0.00001 -0.00004 0.00000 -0.00011 0.00001 0.00019 -0.00006 -0.00009 0.00005 -0.00088 -0.00093 -0.00088 0.00063 0.00059 0.00065 0.00078 0.00082 0.00062 -0.00037 -0.00034 -0.00032 0.00093 0.00109 0.00103 0.00088 0.00103 0.00098 0.00105 0.00121 0.00115 0.00167 0.00154 0.00153 0.00140 0.00156 0.00144 0.00033 0.00042 0.00035 -0.00011 -0.00002 -0.00009 -0.00032 -0.00019 0.00016 0.00029 -0.00236 -0.00234 -0.00230 -0.00282 -0.00280 -0.00276 0.00037 0.00062 0.00060 0.00025 0.00050 0.00048 0.00032 0.00057 0.00055 -0.00016 -0.00012 -0.00019 -0.00004 -0.00001 -0.00007 -0.00015 -0.00011 -0.00017 -0.00010 -0.00036 -0.00032 -0.00058 -0.00033 -0.00060 -0.00060 -0.00053 -0.00033 -0.00026 0.00185 0.00180 0.00176 0.00178 0.00173 0.00169 0.00173 0.00158 0.00179 0.00180 0.00165 0.00186 2.81147 2.79898 2.78941 2.79699 2.90068 2.09415 2.86247 2.08757 2.09471 2.88642 2.57996 2.87153 2.95228 2.09945 2.09062 2.07955 2.90696 2.08157 2.09338 2.08109 2.09412 2.86537 2.09951 2.09009 2.09317 2.09379 2.08225 2.57865 2.08098 2.87538 2.87129 2.09526 2.09515 2.08606 2.09446 2.08291 2.09518 1.86391 1.85995 1.86315 1.96108 1.84869 1.89650 1.93211 1.96002 1.95439 1.87519 1.86918 1.95819 1.93193 1.87041 2.09564 2.01349 2.17396 2.00045 1.90042 1.91299 1.87888 1.89648 1.87011 2.23313 1.99294 2.05712 1.79182 1.87104 1.93163 1.99407 1.94502 1.92449 1.78770 1.86899 1.92984 1.99839 1.94526 1.92708 1.96914 1.89668 1.89105 1.91881 1.93621 1.84749 1.94031 1.92734 1.97307 1.85952 1.87692 1.88191 2.23331 1.99833 2.05154 2.10808 2.17605 1.99904 1.93994 1.93791 1.95036 1.85935 1.88735 1.88542 1.93121 1.97478 1.92980 1.88630 1.85849 1.87861 0.16745 -1.90987 2.22727 -0.51518 -2.62147 1.56226 0.26831 2.38713 -1.73594 -0.57820 -2.68647 1.49641 -1.13806 2.98740 0.98283 3.08745 0.92973 -1.07485 0.94407 -1.21365 3.06496 -2.17489 0.96578 -0.06456 3.07612 2.02391 -1.11860 -2.05213 2.12590 0.08533 1.10328 -1.00188 -3.04244 -3.12963 0.01291 -0.00320 3.13934 -1.14063 0.91955 3.02958 2.01548 -2.20752 -0.09749 1.11161 -1.02105 -3.02076 -3.05456 1.09596 -0.90375 -1.03476 3.11576 1.11605 0.66843 2.68486 -1.39530 2.68781 -1.57894 0.62408 -1.39962 0.61682 2.81984 2.43659 -0.70232 -1.72641 1.41786 0.31108 -2.82784 -3.13875 0.00900 0.00009 -3.13534 -2.11186 2.10481 -0.00160 1.02416 -1.04236 3.13442 -2.18772 -0.06803 2.04070 0.95970 3.07938 -1.09507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.008671 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.352777e-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 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 3 8 3 9 4 16 7 17 18 6 7 11 10 19 20 21 9 22 23 24 25 12 26 27 28 29 30 13 31 14 15 32 33 34 35 36 37 1.4878 1.4812 1.4761 1.4801 1.535 1.1082 1.5147 1.1047 1.1085 1.5274 1.3653 1.5195 1.5623 1.111 1.1063 1.1005 1.5383 1.1015 1.1078 1.1013 1.1082 1.5163 1.111 1.106 1.1076 1.108 1.1019 1.3645 1.1012 1.5216 1.5194 1.1088 1.1087 1.1039 1.1083 1.1022 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 7 7 17 6 6 7 5 5 5 10 10 19 4 4 5 1 1 1 9 9 22 2 2 2 8 8 24 6 6 6 12 12 26 5 5 5 28 28 29 10 10 13 12 12 14 13 13 13 32 32 33 13 13 13 35 35 36 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 2 4 16 4 16 16 7 17 18 17 18 18 7 11 11 10 19 20 19 20 20 5 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 106.7887 106.5729 106.7492 112.3609 105.9128 108.66 110.7064 112.3082 111.9791 107.4435 107.0926 112.2011 110.688 107.1643 120.0671 115.368 124.5594 114.6304 108.8868 109.5992 107.6493 108.6565 107.1489 127.9523 114.1862 117.8614 102.6597 107.1989 110.6769 114.2526 111.4415 110.269 102.4289 107.0821 110.571 114.501 111.4528 110.4167 112.8252 108.6763 108.3419 109.9472 110.9296 105.8536 111.1698 110.4275 113.0494 106.5429 107.5427 107.8242 127.9501 114.5047 117.5449 120.7876 124.6778 114.5338 111.1514 111.0299 111.7489 106.532 108.1395 108.0267 110.6563 113.146 110.5586 108.0803 106.4887 107.6337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 16 16 16 3 3 17 17 18 18 7 7 7 11 11 11 6 6 11 11 6 6 6 7 7 7 5 5 5 19 19 19 20 20 20 1 1 1 22 22 22 23 23 23 6 6 26 26 27 27 10 10 31 31 12 12 12 15 15 15 12 12 12 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 3 3 3 8 8 8 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 2 4 16 9 22 23 1 4 16 8 24 25 7 17 18 7 17 18 7 17 18 5 21 5 21 5 21 10 19 20 10 19 20 4 21 4 21 28 29 30 28 29 30 12 26 27 12 26 27 12 26 27 2 24 25 2 24 25 2 24 25 13 31 13 31 13 31 14 15 14 15 32 33 34 32 33 34 35 36 37 35 36 9.6446 -109.3742 127.6633 -29.554 -150.233 89.4734 15.3281 136.7253 -99.4972 -33.1075 -153.9038 85.7564 -65.2593 171.1035 56.2529 176.8475 53.2102 -61.6404 54.0311 -69.6062 175.5432 -124.7076 55.2468 -3.7863 176.1681 115.8722 -64.1734 -117.5972 121.7809 4.8691 63.2197 -57.4023 -174.314 -179.2963 0.7507 -0.1926 179.8545 -65.2182 52.8202 173.7139 115.6402 -126.3213 -5.4276 63.6693 -58.5375 -173.1112 -175.0279 62.7652 -51.8085 -59.3059 178.4872 63.9135 38.3072 153.8382 -79.9343 154.0027 -90.4662 35.7613 -80.1838 35.3473 161.5748 139.6124 -40.2191 -98.8977 81.2707 17.8426 -161.9889 -179.8028 0.5461 0.0243 -179.6268 -121.1065 120.4933 -0.1924 58.5781 -59.8221 179.4922 -125.4459 -3.9884 116.8212 54.8836 176.3411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:14,15,11,10,12,6,7,4,8,9,13,5,3,1,2/E:(1,2)(9,10)(14,15)/CRV:5.3,7.3,11.3,12.3/rA:37OOCCC3CC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s5;s4s5;s1;s2s8;s6;s5;s10;s12;s13;s13;s3;s4;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348151 0.000000 1.434039 1.433452 0.000000 2.416368 2.408029 1.516540 0.000000 3.908815 4.648662 3.381673 2.563683 0.000000 4.972632 6.075065 4.733366 3.968215 1.514361 0.000000 2.891209 3.743344 2.491703 1.502525 1.347590 2.539384 0.000000 1.427421 2.295386 2.265697 3.277450 5.227550 6.339998 4.095626 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4.393639 5.081887 3.799196 2.966613 3.222614 6.557867 6.641270 7.385731 6.399953 2.703544 3.106120 3.186023 4.368363 4.158611 0.000000 7.168859 8.134265 6.975685 7.348344 6.201427 5.807208 6.501157 8.506917 8.690274 4.625603 6.739593 3.249763 2.182223 1.108753 2.829357 6.014394 7.609032 8.347413 6.723552 5.857021 6.408366 8.652259 9.308220 9.763939 8.321838 4.953519 4.890360 6.063765 7.495105 7.364516 3.455738 0.000000 6.480040 7.918880 6.643790 7.062901 6.043429 5.507331 6.113615 7.804685 8.275318 4.619556 6.947652 3.244958 2.180665 1.108715 2.836877 5.833888 7.570459 7.929131 6.463391 5.220161 5.726571 7.802580 8.563885 9.375947 7.961100 5.304793 4.768445 6.523674 7.693966 7.604324 3.449332 1.777125 0.000000 5.389657 6.444985 5.266611 5.772812 5.039916 4.924935 5.051147 6.716083 6.937746 4.147160 5.763747 2.633189 2.185998 1.103884 3.515356 4.329870 6.141853 6.741998 5.977356 4.867456 4.905882 6.872126 7.528979 8.021559 6.605588 4.639351 4.695905 5.289598 6.653996 6.257643 2.319898 1.791645 1.790335 0.000000 8.013694 9.476527 8.071907 8.014264 6.212423 5.122653 6.721496 9.447761 10.054962 3.967236 7.033484 3.302012 2.173738 2.793364 1.108315 7.406004 8.462464 8.815488 5.733875 4.907346 6.372859 9.585488 9.999734 11.131185 9.954960 4.633810 3.497003 6.596067 7.444060 7.956791 4.186501 3.131523 2.618890 3.815521 0.000000 8.052701 9.260538 7.864437 7.497746 5.305152 4.089829 6.127601 9.530374 10.065415 2.759231 5.900614 2.732238 2.200052 3.524642 1.102239 7.270375 7.795639 8.296190 4.481359 4.176481 5.993568 9.862128 9.964468 11.090039 10.110158 3.227117 2.062629 5.433122 6.122922 6.918222 3.822583 3.860912 3.835824 4.368640 1.789289 0.000000 8.546873 9.616370 8.304657 8.202970 6.281984 5.352523 7.005501 10.004164 10.369913 3.884682 6.737068 3.255491 2.172817 2.852522 1.108733 7.516680 8.428527 9.125244 5.922050 5.499762 6.929537 10.268569 10.601827 11.426841 10.229869 4.130985 3.565772 6.055722 7.135715 7.642390 4.151148 2.675547 3.241316 3.852693 1.776287 1.784554 0.000000 0.8217731 0.2372224 0.2000767 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= 189 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8034 LenP2D= 25710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.58D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.715835148272 -657.832032399704 -0.116197251432 -658.059749152599 -0.227716752895 -658.061418645211 -0.001669492612 -658.067580550150 -0.006161904940 -658.068039314820 -0.000458764669 -658.068076234954 -0.000036920135 -658.068078875875 -0.000002640921 -658.068283838638 -0.000204962763 -658.068284047035 -0.000000208396 -658.068284070822 -0.000000023788 -658.068284160546 -0.000000089723 -658.068284165576 -0.000000005030 -658.068284165743 -0.000000000168 -658.068284165787 -0.000000000044 -658.068284165811 -0.000000000024 -658.068284166 16 6.557218543170e+02 -3.584689441070e+03 1.245188600397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28943597e-01 -4.40479994e-01 1.25214271e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021988926 -0.015119078 -0.004506526 0.015341195 0.021392434 0.002995310 -0.023448803 0.035289304 -0.009129124 -0.003179278 0.007559692 0.009497964 0.004577272 0.011173706 -0.010769593 0.008430791 0.000364910 0.007231826 -0.005552249 -0.005192372 0.014866508 0.012250618 -0.020686151 0.018728077 0.022492304 -0.018027973 -0.009909287 -0.006156722 -0.003379519 -0.003360030 -0.003521552 0.002429238 -0.002654843 0.007806776 0.000706615 -0.016499296 -0.009018972 0.003518002 0.013166291 0.004610933 0.005943052 -0.007119282 -0.001989453 -0.002829705 0.002844754 -0.007894788 -0.000689586 -0.006184664 0.001189511 0.004517321 -0.007749406 0.005790206 -0.004670329 0.002915223 -0.002984976 0.008970919 0.000487239 -0.000139879 -0.005108396 0.004352858 -0.001847206 -0.005489770 0.004543904 -0.003128782 -0.005900414 -0.000606908 0.008154176 -0.000538769 0.008753732 0.005854588 0.002937246 0.001084420 0.000708259 -0.009750321 -0.007126298 0.002104647 0.004831013 -0.004559674 -0.006497696 0.000510845 0.004655748 -0.004630940 -0.000590423 -0.007835813 -0.005220253 0.007351989 -0.002036613 0.007333038 -0.001452705 0.001428484 0.006063812 -0.001628477 -0.005928385 -0.005861748 -0.006577808 0.000020700 0.002753522 -0.005317750 0.005791141 0.004064986 -0.000202813 -0.004996511 0.001405521 -0.005465774 0.006734628 -0.000663612 0.007065088 -0.000440523 -0.007206320 -0.005943240 0.001313970 0.035289304 0.008719832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -658.087922065997 -658.087981121179 -0.000059055182 -658.088184582347 -0.000203461169 -658.088182838015 0.000001744332 -658.088185274723 -0.000002436708 -658.088185279499 -0.000000004776 -658.088185298161 -0.000000018663 -658.088185300709 -0.000000002547 -658.088185300796 -0.000000000087 -658.088185300793 0.000000000003 -658.088185300829 -0.000000000036 -658.088185301 11 6.546432919516e+02 -3.489759250951e+03 1.198406730850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770382 -18.767100 -9.990375 -9.952672 -9.951789 -9.901091 -9.897582 -9.893344 -9.889472 -9.888706 -9.884958 -9.883989 -9.881371 -9.878711 -9.878452 -0.980038 -0.893384 -0.741480 -0.724549 -0.710082 -0.673468 -0.647693 -0.614229 -0.608569 -0.588240 -0.569603 -0.543888 -0.520296 -0.460524 -0.458910 -0.449365 -0.440007 -0.417023 -0.413329 -0.401862 -0.387980 -0.383487 -0.373936 -0.366992 -0.362604 -0.359379 -0.355171 -0.343353 -0.330435 -0.329760 -0.326167 -0.316136 -0.311456 -0.301562 -0.296734 -0.292997 -0.278946 -0.273864 -0.267607 -0.219881 -0.209606 -0.196937 -0.187982 -0.010322 0.005330 0.043257 0.060984 0.087146 0.095451 0.096070 0.101294 0.105135 0.115894 0.117833 0.122057 0.129278 0.131639 0.137087 0.139273 0.145583 0.148731 0.157203 0.161209 0.164586 0.169875 0.173880 0.187324 0.188713 0.194265 0.196824 0.198023 0.204021 0.209483 0.212240 0.221915 0.227521 0.231874 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|37 H 1S|2S 1.13245 0.85930 0.95112 0.90947 1.01187 1.24962 1.13186 0.26542 0.41440 0.35062 1.13244 0.85929 0.94994 0.91888 0.97663 1.18226 1.23738 0.20303 0.37830 0.43847 1.17468 0.81391 0.77120 0.51495 0.80102 0.89222 0.75194 0.03756 0.10647 0.11803 1.17425 0.81413 0.72872 0.63940 0.89684 0.86702 0.92455 0.13860 0.10758 0.17970 1.17448 0.81401 0.75537 0.39110 0.89990 0.80810 0.83326 -0.06087 0.05566 -0.09248 1.17431 0.81417 0.72364 0.67950 0.86208 0.91109 0.88611 0.10630 0.21089 0.17061 1.17442 0.81407 0.74636 0.53134 0.88149 0.84037 0.86931 0.03655 0.21081 0.22262 1.17443 0.81422 0.75102 0.59484 0.70079 0.97005 0.91459 0.06068 0.22476 0.10315 1.17443 0.81419 0.75114 0.60198 0.88231 0.84484 0.85876 0.15786 0.13536 0.08740 1.17428 0.81421 0.72412 0.65237 0.88445 0.87844 0.90160 0.15573 0.12918 0.15807 1.17420 0.81429 0.72195 0.73664 0.93020 0.90147 0.89741 0.25636 0.20798 0.19150 1.17444 0.81406 0.75054 0.49922 0.91336 0.88433 0.78866 0.15183 0.03366 0.26369 1.17448 0.81410 0.75503 0.38098 0.87514 0.89364 0.77255 -0.13855 -0.05647 0.16287 1.17424 0.81431 0.72573 0.72294 0.92029 0.88613 0.91124 0.24028 0.17275 0.21673 1.17422 0.81430 0.72385 0.72646 0.88211 0.92817 0.91302 0.17036 0.24457 0.21519 0.51755 0.25763 0.51100 0.27055 0.50781 0.27615 0.51174 0.28916 0.51379 0.26437 0.51395 0.23689 0.51376 0.25788 0.51461 0.27499 0.51370 0.25481 0.51408 0.27550 0.51151 0.28111 0.51497 0.27873 0.50867 0.25883 0.50819 0.26905 0.51301 0.26056 0.51505 0.25445 0.50801 0.28011 0.50796 0.27682 0.51149 0.25889 0.50805 0.27486 0.51305 0.26115 0.50726 0.27248 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.276139 -0.276631 0.018016 -0.470781 0.421469 -0.538692 -0.327357 -0.308518 -0.308284 -0.472448 -0.831984 -0.273783 0.366224 -0.784649 -0.792246 0.224823 0.218452 0.216036 0.199098 0.221846 0.249157 0.228355 0.210400 0.231495 0.210413 0.207377 0.206300 0.232500 0.222764 0.226427 0.230493 0.211888 0.215221 0.229614 0.217089 0.225798 0.220257 0.00000 2.48376390e-01 -1.75725563e-01 1.07904295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6313 -0.4466 0.2743 0.8205 -77.4412 -88.8582 -95.7050 -6.1721 3.7716 0.6969 9.8936 -1.5234 -8.3702 -6.1721 3.7716 0.6969 71.0094 5.0474 -1.0146 2.2490 -38.0645 27.3526 -3.2099 1.2620 -6.3028 0.7307 -4936.4561 -1523.1248 -420.0355 -214.9359 98.7862 -82.0479 -26.4866 8.9615 -18.0473 -1084.8542 -1001.1118 -322.0335 9.6536 -6.2927 -24.6253 0 -658.0881853 3.212E-9 1.269E-5 7.3556325,-1.1326264,-6.2230061,-4.5887815,2.8040855,0.5180972 C01 [X(C13H22O2)] 0.2483764 -0.1757256 0.1079043 @ 0.000004893 0.000051350 -0.000027920 0.000007238 -0.000001199 -0.000002945 0.000017001 -0.000052483 0.000062570 -0.000005191 -0.000003517 -0.000007646 0.000003363 -0.000007149 0.000019551 -0.000003020 0.000018222 0.000011207 -0.000009395 -0.000008368 -0.000022335 -0.000022453 -0.000004758 -0.000008208 -0.000008894 0.000010171 -0.000004769 0.000023528 -0.000015301 0.000001476 -0.000009108 0.000011802 -0.000002233 -0.000017373 0.000012985 0.000000845 0.000007087 -0.000022855 0.000009212 0.000006905 -0.000003808 0.000010425 0.000010702 0.000000691 -0.000001085 -0.000001796 0.000007006 -0.000020342 -0.000009639 -0.000005000 0.000000735 0.000007430 0.000004319 -0.000002375 -0.000002937 -0.000003052 -0.000010147 -0.000002985 0.000004440 0.000001576 0.000003428 0.000003341 0.000006101 0.000008110 0.000000697 0.000005596 -0.000000555 0.000000050 0.000011041 0.000002411 -0.000008923 0.000002986 0.000003424 -0.000005708 -0.000001823 0.000005564 0.000002462 -0.000010260 -0.000004426 0.000010534 -0.000006151 0.000003220 -0.000007521 -0.000013607 -0.000000139 -0.000003904 -0.000007020 0.000004189 0.000002389 -0.000008064 0.000005953 0.000004789 -0.000000293 0.000001359 0.000001692 -0.000007692 -0.000014955 0.000002907 0.000001760 0.000001738 0.000000948 0.000004936 -0.000002420 0.000001204 0.000007062 -0.000006386 0.000001447 0.000002844 -0.000005869 0.000000100 0.000004994 188.13789999999995 AuxInfo=1/0/N:14,15,11,10,12,6,7,4,8,9,13,5,3,1,2/E:(1,2)(9,10)(14,15)/CRV:5.3,7.3,11.3,12.3/rA:37OOCCC3CC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s5;s4s5;s1;s2s8;s6;s5;s10;s12;s13;s13;s3;s4;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000169268 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,11,10,12,6,7,4,8,9,13,5,3,1,2/E:(1,2)(9,10)(14,15)/CRV:5.3,7.3,11.3,12.3/rA:37OOCCC3CC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s5;s4s5;s1;s2s8;s6;s5;s10;s12;s13;s13;s3;s4;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4830.inp" -scrdir="/scratch/" chk=000169268-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000169268 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000101 0.000027 0.090755 0.028432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.246199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.6210715289 194 448 194 58 58 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 37 37 37 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,11,10,12,6,7,4,8,9,13,5,3,1,2/E:(1,2)(9,10)(14,15)/CRV:5.3,7.3,11.3,12.3/rA:37OOCCC3CC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s5;s4s5;s1;s2s8;s6;s5;s10;s12;s13;s13;s3;s4;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378712 0.000000 1.487831 1.476087 0.000000 2.511465 2.446393 1.534972 0.000000 4.366032 4.881264 3.675367 2.588828 0.000000 5.283916 6.226414 4.893978 3.963330 1.527433 0.000000 3.060448 3.805000 2.528041 1.514741 1.365254 2.507297 0.000000 1.481186 2.353118 2.383406 3.407299 5.641828 6.649545 4.301722 0.000000 2.357739 1.480123 2.369800 3.583410 6.008620 7.217408 4.789777 1.538284 0.000000 6.103657 6.990399 5.648632 4.984741 2.600583 1.562334 3.627941 7.551308 7.989249 0.000000 5.354328 5.222367 4.315309 3.159306 1.519516 2.575018 2.554690 6.503932 6.557472 3.186114 0.000000 5.558008 6.560665 5.201211 4.959368 3.150799 2.564738 3.759783 7.034002 7.416414 1.516274 3.871785 0.000000 6.374929 7.529778 6.181538 6.154584 4.501352 3.789748 4.999279 7.834918 8.242059 2.589570 5.212829 1.364546 0.000000 6.262851 7.429507 6.181271 6.521761 5.401623 4.978622 5.604804 7.634875 7.954189 3.965470 6.132398 2.510533 1.521598 0.000000 7.761785 8.998017 7.622895 7.471767 5.536355 4.506423 6.196327 9.227781 9.714908 3.161994 6.186356 2.555377 1.519431 2.558109 0.000000 2.084646 2.136254 1.108160 2.208058 3.664088 4.777629 2.774107 3.149519 2.969312 5.230551 4.236994 4.559187 5.433980 5.298934 6.924424 0.000000 3.432875 2.601779 2.143153 1.104696 2.773186 4.288279 2.186173 4.183058 3.989560 5.182169 2.762416 5.246299 6.489698 6.896071 7.800150 2.576441 0.000000 2.699157 2.667177 2.141275 1.108480 3.278569 4.551924 2.170144 3.219478 3.579404 5.769624 3.869670 5.871636 7.069318 7.470370 8.332032 3.089408 1.780964 0.000000 6.143564 6.976432 5.724135 4.596104 2.160081 1.110988 3.227952 7.432693 8.017559 2.174327 2.806560 3.494130 4.642670 5.946401 5.109725 5.719656 4.821559 5.025683 0.000000 4.945646 6.284436 4.876644 4.098601 2.165780 1.106301 2.588014 6.305099 7.083686 2.184171 3.509878 2.797935 3.825382 4.903223 4.517956 4.835860 4.677867 4.563490 1.784098 0.000000 2.762771 4.182661 2.803005 2.207107 2.116407 2.667772 1.100457 4.063516 4.869548 3.798218 3.530324 3.788762 4.870330 5.408534 6.018925 3.076414 3.127543 2.594706 3.447489 2.271626 0.000000 2.090961 3.322698 3.277338 4.386984 6.428816 7.287375 5.093111 1.101516 2.229725 8.114316 7.402303 7.471424 8.121217 7.775647 9.483092 3.840494 5.214743 4.236349 8.116333 6.820481 4.675214 0.000000 2.140042 2.785671 2.894054 3.464891 5.748429 6.768354 4.397992 1.107764 2.199841 7.852101 6.599275 7.531077 8.431216 8.390608 9.770068 3.862302 4.247954 2.923209 7.420534 6.408204 4.166532 1.812710 0.000000 3.327614 2.088339 3.276232 4.254587 6.794962 8.070896 5.587804 2.232531 1.101267 8.921377 7.232185 8.430690 9.301910 9.041968 10.772578 3.959491 4.529196 4.046975 8.797523 7.966823 5.726225 2.831820 2.478199 0.000000 2.788537 2.138083 2.847320 4.274166 6.501498 7.643838 5.346447 2.200278 1.108154 8.230566 7.046640 7.470112 8.151192 7.666864 9.646361 3.058924 4.639088 4.477502 8.533287 7.507185 5.388896 2.476346 3.108106 1.814453 0.000000 6.675221 7.213219 5.992250 5.245125 2.834869 2.187892 4.054614 8.086231 8.348040 1.111005 2.843135 2.163984 3.173855 4.492757 3.669567 5.534871 5.207199 6.077461 2.508682 3.094193 4.480374 8.738573 8.383220 9.232515 8.590781 0.000000 6.952220 8.010214 6.632499 5.951644 3.522965 2.179848 4.520984 8.403378 8.951075 1.106030 4.130291 2.172680 2.770235 4.272765 2.786341 6.242663 6.208834 6.656346 2.428706 2.521913 4.531840 8.902626 8.670306 9.893622 9.194302 1.768900 0.000000 5.844782 5.665318 4.755871 3.868868 2.179776 2.898564 3.254774 7.062811 7.004687 2.925430 1.107640 3.461719 4.705962 5.603259 5.654991 4.420407 3.418886 4.733377 3.245169 3.905780 4.158671 7.910499 7.302459 7.739109 7.343622 2.308576 3.901918 0.000000 6.245266 6.140818 5.275760 3.974636 2.170671 2.794228 3.303220 7.352962 7.474771 3.480263 1.107994 4.500341 5.816756 6.901489 6.585267 5.296748 3.581681 4.483251 2.568981 3.782844 4.187041 8.266591 7.327108 8.086968 8.038932 3.028849 4.219240 1.775781 0.000000 5.141208 4.560341 3.922883 2.756160 2.198663 3.535873 2.729490 6.114378 5.975723 4.217200 1.101872 4.705884 6.030392 6.776248 7.120684 3.964488 2.031618 3.412788 3.793056 4.346723 3.819490 7.094183 6.173534 6.538697 6.516549 3.880139 5.201471 1.782339 1.785827 0.000000 4.628820 5.512650 4.184939 4.103247 2.776462 2.743304 3.104393 6.085334 6.369461 2.212873 3.525121 1.101195 2.112909 2.673173 3.528849 3.478352 4.393638 5.081888 3.799196 2.966612 3.222614 6.557867 6.641269 7.385731 6.399953 2.703544 3.106120 3.186022 4.368363 4.158611 0.000000 7.168858 8.134265 6.975685 7.348343 6.201426 5.807207 6.501156 8.506916 8.690274 4.625602 6.739592 3.249763 2.182223 1.108753 2.829357 6.014394 7.609031 8.347413 6.723552 5.857020 6.408366 8.652259 9.308220 9.763938 8.321837 4.953518 4.890359 6.063764 7.495104 7.364516 3.455737 0.000000 6.480040 7.918881 6.643791 7.062901 6.043429 5.507331 6.113615 7.804685 8.275319 4.619555 6.947652 3.244959 2.180665 1.108715 2.836876 5.833889 7.570459 7.929132 6.463391 5.220161 5.726571 7.802581 8.563885 9.375947 7.961100 5.304793 4.768445 6.523674 7.693966 7.604324 3.449333 1.777126 0.000000 5.389657 6.444985 5.266612 5.772813 5.039916 4.924935 5.051146 6.716083 6.937746 4.147160 5.763747 2.633189 2.185999 1.103884 3.515356 4.329870 6.141854 6.741998 5.977357 4.867456 4.905883 6.872127 7.528979 8.021559 6.605588 4.639351 4.695905 5.289598 6.653996 6.257644 2.319898 1.791645 1.790335 0.000000 8.013693 9.476527 8.071908 8.014264 6.212423 5.122653 6.721496 9.447760 10.054962 3.967236 7.033484 3.302013 2.173738 2.793364 1.108315 7.406005 8.462464 8.815489 5.733876 4.907346 6.372860 9.585489 9.999734 11.131184 9.954959 4.633810 3.497003 6.596068 7.444059 7.956792 4.186502 3.131523 2.618890 3.815521 0.000000 8.052700 9.260538 7.864436 7.497745 5.305151 4.089828 6.127600 9.530373 10.065414 2.759230 5.900614 2.732238 2.200052 3.524642 1.102238 7.270375 7.795638 8.296190 4.481359 4.176480 5.993568 9.862128 9.964467 11.090038 10.110157 3.227116 2.062628 5.433123 6.122922 6.918222 3.822583 3.860911 3.835824 4.368639 1.789288 0.000000 8.546873 9.616370 8.304657 8.202970 6.281984 5.352523 7.005501 10.004163 10.369913 3.884682 6.737068 3.255492 2.172817 2.852522 1.108733 7.516680 8.428527 9.125244 5.922051 5.499762 6.929538 10.268570 10.601827 11.426841 10.229869 4.130985 3.565773 6.055722 7.135715 7.642390 4.151148 2.675547 3.241315 3.852693 1.776287 1.784555 0.000000 C13H22O2 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,11,10,12,6,7,4,8,9,13,5,3,1,2/E:(1,2)(9,10)(14,15)/CRV:5.3,7.3,11.3,12.3/rA:37OOCCC3CC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s5;s4s5;s1;s2s8;s6;s5;s10;s12;s13;s13;s3;s4;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8217732 0.2372225 0.2000767 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= 9045 NPrTT= 44932 LenC2= 8034 LenP2D= 25710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.58D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.764051412285 -657.869952789595 -0.105901377310 -658.076827921915 -0.206875132320 -658.080600881128 -0.003772959213 -658.087491666852 -0.006890785725 -658.087923999639 -0.000432332786 -658.087958715188 -0.000034715549 -658.087960912829 -0.000002197642 -658.088185767500 -0.000224854671 -658.088185918141 -0.000000150641 -658.088185982686 -0.000000064545 -658.088186066296 -0.000000083611 -658.088186071379 -0.000000005082 -658.088186071568 -0.000000000189 -658.088186071644 -0.000000000076 -658.088186071646 -0.000000000002 -658.088186072 16 6.546433002799e+02 -3.489759325331e+03 1.198406767451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616168. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 2.05D+02 6.87D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 4.92D+01 2.17D+00. 111 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 8.55D-02 2.67D-02. 111 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 1.21D-05 3.27D-04. 47 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 7.67D-10 2.62D-06. 3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 2.73D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 494 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.637 -3.146 151.121 1.884 -3.254 113.578 275.591 -2.212 243.781 6.594 -15.157 190.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2014.200S Fri Sep 8 02:41:04 2017 -18.77038 -18.76710 -9.99037 -9.95267 -9.95179 -9.90108 -9.89759 -9.89334 -9.88947 -9.88871 -9.88495 -9.88399 -9.88137 -9.87871 -9.87846 -0.98004 -0.89338 -0.74148 -0.72455 -0.71008 -0.67347 -0.64769 -0.61423 -0.60857 -0.58824 -0.56960 -0.54389 -0.52030 -0.46052 -0.45891 -0.44936 -0.44001 -0.41702 -0.41333 -0.40186 -0.38798 -0.38349 -0.37394 -0.36699 -0.36260 -0.35938 -0.35517 -0.34335 -0.33044 -0.32976 -0.32617 -0.31614 -0.31146 -0.30156 -0.29673 -0.29300 -0.27895 -0.27386 -0.26761 -0.21988 -0.20960 -0.19694 -0.18798 -0.01032 0.00533 0.04326 0.06098 0.08715 0.09545 0.09607 0.10130 0.10514 0.11590 0.11783 0.12206 0.12928 0.13164 0.13709 0.13928 0.14558 0.14873 0.15720 0.16121 0.16459 0.16987 0.17388 0.18733 0.18871 0.19427 0.19682 0.19803 0.20402 0.20948 0.21224 0.22192 0.22753 0.23188 0.23539 0.24095 0.24802 0.25665 0.26497 0.27329 0.28257 0.28909 0.29644 0.30476 0.31629 0.31862 0.33153 0.33924 0.34021 0.34871 0.35126 0.36138 0.36522 0.37497 0.38299 0.38554 0.39313 0.40457 0.40545 0.41252 0.43174 0.44251 0.45007 0.45368 0.47354 0.49028 0.50270 0.50845 0.51737 0.52147 0.56050 0.56930 0.58743 0.60950 0.64211 0.66084 0.66714 0.71701 0.74332 0.78048 0.78986 0.81860 0.84824 0.85640 0.87482 0.87921 0.90117 0.90925 0.93681 0.95184 0.96128 0.97323 1.00564 1.01737 1.03083 1.03272 1.04681 1.05646 1.06821 1.07421 1.07883 1.09697 1.11235 1.12312 1.13443 1.15136 1.15803 1.16660 1.18237 1.19603 1.21222 1.23995 1.29427 1.31926 1.32854 1.33462 1.38179 1.42283 1.44048 1.66203 1.79263 22.38360 22.42704 22.46470 22.51048 22.57528 22.60209 22.61842 22.64505 22.65804 22.66012 22.68879 22.76015 22.77869 41.51147 41.55482 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.276163 -0.276647 0.018095 -0.470843 0.421466 -0.538697 -0.327358 -0.308509 -0.308317 -0.472495 -0.831946 -0.273736 0.366214 -0.784633 -0.792255 0.224798 0.218456 0.216049 0.199113 0.221847 0.249157 0.228353 0.210398 0.231501 0.210425 0.207394 0.206307 0.232495 0.222765 0.226425 0.230478 0.211888 0.215218 0.229609 0.217089 0.225800 0.220260 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 O O C C C C C C C C C C C C C -0.276163 -0.276647 0.242893 -0.036338 0.421466 -0.117738 -0.078201 0.130242 0.133610 -0.058794 -0.150261 -0.043258 0.366214 -0.127919 -0.129106 0.00000 2.44734811e-01 -1.79046379e-01 1.10950583e-01 1.86636775e+02 -3.14600255e+00 1.51120812e+02 1.88376521e+00 -3.25391954e+00 1.13578370e+02 -9.4818 0.0005 0.0007 0.0007 6.1160 6.8634 17.0801 24.2881 31.3706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8318 23.6021 30.7563 35.3003 47.3374 53.8963 93.7069 111.4792 122.5776 155.0701 192.7646 193.6792 233.5513 250.6535 274.9603 302.1193 313.7347 366.3998 404.9717 413.3164 448.7312 474.2918 491.1492 528.7972 555.9612 612.1041 663.2674 736.4782 761.3736 782.5292 837.7009 846.5315 856.1382 884.6805 894.5614 920.1529 930.0267 948.0525 962.6658 979.3565 990.0596 995.5097 1009.9595 1029.6899 1036.4581 1045.9844 1081.9076 1087.9376 1108.1041 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