Gaussian 09 GINC-KIMIK2019 CBGUSER 000164964 EM64L-G09RevD.01 11-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 176.12719999999996 0 1 AuxInfo=1/0/N:14,7,13,12,9,10,5,6,3,11,4,8,2,1/CRV:5.3,6.3,12.3,13.1/rA:34OO1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6s9;s1;s11;s11;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3126.inp" -scrdir="/scratch/" chk=000164964.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 000164964 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 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 8 11 8 4 5 7 15 6 8 16 9 17 18 10 19 20 21 22 23 10 24 25 12 13 26 14 27 28 29 30 31 32 33 34 1.3636 1.4311 1.2236 1.5405 1.5401 1.5294 1.1001 1.5376 1.5045 1.0988 1.4996 1.0969 1.0967 1.5019 1.097 1.0974 1.0946 1.095 1.0956 1.3398 1.0861 1.0862 1.5301 1.5228 1.0974 1.523 1.096 1.0971 1.0958 1.0951 1.094 1.0946 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 17 4 4 4 10 10 19 3 3 3 21 21 22 1 1 2 5 5 10 6 6 9 1 1 1 12 12 13 11 11 11 14 14 27 11 11 11 29 29 30 12 12 12 32 32 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 5 7 15 7 15 15 6 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 2 4 4 10 24 24 9 25 25 12 13 26 13 26 26 14 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.4428 111.8462 112.7842 106.8433 110.8442 107.4534 106.7058 111.2082 111.7426 109.7261 109.8507 106.8297 107.2871 112.9903 108.8382 110.8502 108.7981 108.4278 106.7279 114.0273 110.3887 109.0686 108.9617 107.4763 106.619 112.0876 110.9514 110.2368 108.4586 107.291 107.6418 126.4097 109.5297 124.0606 123.2157 117.562 119.2221 123.4436 117.4151 119.1399 109.1391 108.8449 108.9898 111.2179 108.7034 109.912 112.2643 109.9465 109.7551 109.2754 107.9511 107.5147 110.9508 110.8604 112.4433 108.4047 106.8288 107.1439 110.9353 111.4706 110.1034 108.3676 108.0491 107.7923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 8 8 8 16 16 16 3 3 6 6 16 16 3 3 17 17 18 18 4 4 19 19 20 20 5 5 24 24 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 11 11 11 27 27 27 28 28 28 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 4 12 13 26 6 8 16 6 8 16 6 8 16 9 17 18 9 17 18 9 17 18 21 22 23 21 22 23 21 22 23 10 19 20 10 19 20 10 19 20 1 2 1 2 1 2 10 24 10 24 10 24 9 25 9 25 9 25 6 25 6 25 14 27 28 14 27 28 14 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 30.0055 -150.0226 -179.4868 58.9637 -60.9061 56.0138 -67.1403 173.9871 -178.2398 58.6062 -60.2664 -61.3083 175.5377 56.6651 -43.2444 -164.2151 78.6962 -170.049 68.9803 -48.1084 73.7104 -47.2604 -164.3491 -69.1239 52.2933 171.4387 57.1612 178.5785 -62.2762 173.8632 -64.7196 54.4258 -39.544 -162.5844 80.5877 84.6878 -38.3526 -155.1805 -159.2547 77.7049 -39.123 -88.9999 90.9728 147.0791 -32.9482 31.3104 -148.7169 14.7783 -165.0833 135.7718 -44.0898 -108.5133 71.6252 11.324 -168.2519 135.1374 -44.4384 -109.6976 70.7265 1.6178 -178.8133 -178.5228 1.0461 58.2809 -179.8456 -61.7781 178.3804 -59.7462 58.3213 -60.4785 61.3949 179.4624 52.6834 173.194 -66.8917 -67.5901 52.9205 172.8348 171.9796 -67.5098 52.4045 58.3067 -62.5583 177.8631 -63.9485 175.1866 55.608 179.4082 58.5432 -61.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7306 LenP2D= 24378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.97D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00263 0.00381 0.00392 0.00450 0.00492 0.00618 0.01165 0.01269 0.01357 0.01797 0.02298 0.02904 0.03211 0.03561 0.03934 0.04065 0.04143 0.04672 0.04814 0.04869 0.04983 0.05318 0.05334 0.05473 0.05563 0.05580 0.05612 0.05649 0.05699 0.05759 0.05944 0.06166 0.08145 0.08445 0.09387 0.09477 0.09666 0.10083 0.12183 0.13043 0.15417 0.15817 0.15874 0.15981 0.15999 0.16001 0.16004 0.16010 0.16032 0.16039 0.16192 0.16438 0.17586 0.18143 0.19428 0.19772 0.21525 0.21901 0.24076 0.25876 0.27296 0.27812 0.28587 0.28693 0.29450 0.29988 0.30538 0.30996 0.31580 0.32272 0.33697 0.33812 0.33883 0.33952 0.33976 0.33981 0.34022 0.34094 0.34148 0.34153 0.34157 0.34206 0.34228 0.34262 0.34289 0.34292 0.34305 0.34926 0.35218 0.35261 0.37768 0.41286 0.50607 0.54998 0.90446 RFO step: Lambda=-5.55535331D-08. 1 2 0.00140994 0.00000092 0.00000082 0.00000058 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 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 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 2.65131 2.85114 2.37087 2.95569 2.92751 2.91724 2.09868 2.95020 2.88297 2.08804 2.86154 2.09556 2.09702 2.86590 2.09518 2.09842 2.09114 2.09029 2.08977 2.56489 2.07617 2.07661 2.90367 2.89969 2.09192 2.91535 2.09442 2.09250 2.08750 2.08921 2.08505 2.09070 2.08671 2.08802 2.04771 1.95004 1.95687 1.83535 1.94891 1.87340 1.89280 1.93202 1.95015 1.89257 1.93713 1.89518 1.85382 1.96615 1.90200 1.91424 1.92030 1.90045 1.85756 1.98914 1.91918 1.88482 1.91557 1.90823 1.84074 1.93738 1.94637 1.93264 1.88420 1.87641 1.88426 2.14293 1.92430 2.21596 2.14529 2.05040 2.08709 2.15920 2.03271 2.09127 1.84765 1.88714 1.86815 1.99389 1.93859 1.92200 1.97653 1.87930 1.89644 1.91985 1.92315 1.86472 1.93201 1.92220 1.93132 1.89155 1.89994 1.88570 1.93933 1.92969 1.93940 1.88451 1.88212 1.88671 0.02272 -3.11963 -2.57237 1.56705 -0.50317 0.99058 -1.17801 3.06784 -3.08954 1.02506 -1.01227 -1.03618 3.07841 1.04108 -0.80099 -2.93736 1.31873 -3.00841 1.13842 -0.88868 1.20248 -0.93388 -2.96098 -1.13133 0.97043 3.06905 1.07235 -3.10908 -1.01046 3.13306 -1.04836 1.05025 -0.67957 -2.83872 1.44433 1.49644 -0.66271 -2.66284 -2.75525 1.36878 -0.63135 -2.08673 1.05406 2.03073 -1.11166 -0.02607 3.11472 0.31673 -2.85546 2.44277 -0.72943 -1.81081 1.30017 0.20417 -2.93856 2.36527 -0.77746 -1.90674 1.23372 -0.01203 3.13073 -3.12241 0.02036 1.14083 -3.01583 -1.00216 -3.06790 -0.94138 1.07229 -0.88102 1.24551 -3.02401 1.04438 3.13585 -1.06358 -1.00758 1.08389 -3.11553 3.08000 -1.11171 0.97205 1.06157 -1.03074 -3.12586 -1.04210 -3.13441 1.05366 -3.09349 1.09739 -0.99773 0.00008 0.00008 -0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00013 0.00019 -0.00007 0.00012 0.00002 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-0.00002 0.00009 0.00036 0.00034 -0.00186 -0.00190 -0.00183 0.00018 0.00015 0.00019 0.00022 0.00019 0.00024 0.00022 0.00019 0.00024 0.00010 0.00008 0.00008 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00034 -0.00031 -0.00034 -0.00034 -0.00031 -0.00034 -0.00033 -0.00030 -0.00033 -0.00037 -0.00033 -0.00033 -0.00052 -0.00049 -0.00049 -0.00030 -0.00027 -0.00027 0.00021 0.00018 0.00033 0.00030 0.00010 0.00008 -0.00019 -0.00002 -0.00017 -0.00001 -0.00017 -0.00001 0.00030 0.00014 0.00031 0.00015 0.00030 0.00014 0.00002 0.00019 -0.00015 0.00002 -0.00066 -0.00073 -0.00077 -0.00081 -0.00087 -0.00091 -0.00065 -0.00071 -0.00075 -0.00026 -0.00017 -0.00022 -0.00022 -0.00013 -0.00017 -0.00038 -0.00029 -0.00034 -0.00124 -0.00115 -0.00126 -0.00115 -0.00106 -0.00116 -0.00100 -0.00091 -0.00102 2.65157 2.85147 2.37079 2.95590 2.92749 2.91721 2.09868 2.95008 2.88291 2.08802 2.86156 2.09558 2.09700 2.86593 2.09518 2.09843 2.09114 2.09030 2.08979 2.56490 2.07618 2.07661 2.90352 2.89970 2.09191 2.91534 2.09444 2.09252 2.08750 2.08920 2.08507 2.09071 2.08669 2.08802 2.04751 1.94999 1.95694 1.83533 1.94894 1.87339 1.89279 1.93192 1.94999 1.89252 1.93729 1.89527 1.85389 1.96618 1.90199 1.91423 1.92031 1.90043 1.85757 1.98914 1.91922 1.88480 1.91552 1.90827 1.84073 1.93745 1.94642 1.93264 1.88416 1.87637 1.88421 2.14291 1.92427 2.21601 2.14530 2.05036 2.08712 2.15917 2.03268 2.09134 1.84765 1.88698 1.86812 1.99400 1.93863 1.92203 1.97661 1.87921 1.89661 1.91981 1.92309 1.86465 1.93194 1.92228 1.93128 1.89161 1.89996 1.88564 1.93937 1.92969 1.93939 1.88443 1.88210 1.88680 0.02308 -3.11930 -2.57423 1.56515 -0.50500 0.99076 -1.17786 3.06803 -3.08931 1.02525 -1.01204 -1.03596 3.07861 1.04132 -0.80090 -2.93728 1.31881 -3.00838 1.13843 -0.88867 1.20251 -0.93387 -2.96097 -1.13167 0.97012 3.06871 1.07201 -3.10938 -1.01079 3.13273 -1.04867 1.04992 -0.67994 -2.83906 1.44400 1.49592 -0.66320 -2.66333 -2.75555 1.36852 -0.63162 -2.08652 1.05425 2.03106 -1.11136 -0.02597 3.11480 0.31655 -2.85548 2.44259 -0.72944 -1.81099 1.30017 0.20447 -2.93843 2.36558 -0.77731 -1.90644 1.23385 -0.01201 3.13093 -3.12255 0.02039 1.14017 -3.01656 -1.00294 -3.06871 -0.94225 1.07138 -0.88167 1.24480 -3.02477 1.04411 3.13567 -1.06380 -1.00780 1.08377 -3.11570 3.07962 -1.11201 0.97171 1.06033 -1.03189 -3.12712 -1.04325 -3.13547 1.05249 -3.09449 1.09648 -0.99875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.006835 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.322957e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 8 11 8 4 5 7 15 6 8 16 9 17 18 10 19 20 21 22 23 10 24 25 12 13 26 14 27 28 29 30 31 32 33 34 1.403 1.5088 1.2546 1.5641 1.5492 1.5437 1.1106 1.5612 1.5256 1.1049 1.5143 1.1089 1.1097 1.5166 1.1087 1.1104 1.1066 1.1061 1.1059 1.3573 1.0987 1.0989 1.5366 1.5344 1.107 1.5427 1.1083 1.1073 1.1047 1.1056 1.1034 1.1063 1.1042 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 17 4 4 4 10 10 19 3 3 3 21 21 22 1 1 2 5 5 10 6 6 9 1 1 1 12 12 13 11 11 11 14 14 27 11 11 11 29 29 30 12 12 12 32 32 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 5 7 15 7 15 15 6 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 2 4 4 10 24 24 9 25 25 12 13 26 13 26 26 14 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.3249 111.7292 112.1204 105.158 111.6644 107.3377 108.4497 110.6963 111.7354 108.4361 110.9891 108.586 106.2162 112.6522 108.9767 109.6781 110.0253 108.8877 106.4303 113.9694 109.9611 107.9923 109.7539 109.3337 105.4666 111.0038 111.5188 110.7319 107.9565 107.5104 107.9604 122.7807 110.2542 126.965 122.9162 117.4792 119.5816 123.7132 116.4656 119.8212 105.8624 108.1253 107.0372 114.2412 111.073 110.1227 113.2468 107.676 108.6578 109.9991 110.1882 106.8404 110.6961 110.1337 110.6567 108.3776 108.8584 108.0425 111.1156 110.5631 111.1197 107.9747 107.8375 108.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 8 8 8 16 16 16 3 3 6 6 16 16 3 3 17 17 18 18 4 4 19 19 20 20 5 5 24 24 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 11 11 11 27 27 27 28 28 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 4 12 13 26 6 8 16 6 8 16 6 8 16 9 17 18 9 17 18 9 17 18 21 22 23 21 22 23 21 22 23 10 19 20 10 19 20 10 19 20 1 2 1 2 1 2 10 24 10 24 10 24 9 25 9 25 9 25 6 25 6 25 14 27 28 14 27 28 14 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 1.3019 -178.7418 -147.3857 89.7855 -28.8294 56.7561 -67.495 175.7744 -177.0174 58.7316 -57.9991 -59.3688 176.3802 59.6495 -45.8936 -168.2981 75.5577 -172.3691 65.2264 -50.9178 68.8968 -53.5076 -169.6518 -64.8206 55.6013 175.8434 61.4411 -178.137 -57.8949 179.5112 -60.0669 60.1752 -38.9367 -162.647 82.7539 85.7396 -37.9706 -152.5697 -157.8643 78.4254 -36.1737 -119.5606 60.3934 116.3525 -63.6934 -1.4937 178.4603 18.1475 -163.606 139.9602 -41.7934 -103.752 74.4945 11.6979 -168.3673 135.5201 -44.5451 -109.2481 70.6867 -0.6895 179.3777 -178.9006 1.1666 65.3647 -172.7943 -57.4198 -175.7778 -53.9369 61.4377 -50.4786 71.3623 -173.2631 59.8383 179.6708 -60.9385 -57.73 62.1025 -178.5068 176.471 -63.6965 55.6941 60.8235 -59.057 -179.0985 -59.7079 -179.5885 60.3701 -177.2437 62.8758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,7,13,12,9,10,5,6,3,11,4,8,2,1/CRV:5.3,6.3,12.3,13.1/rA:34OO1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6s9;s1;s11;s11;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310182 0.000000 3.168670 3.277804 0.000000 2.343972 2.412970 1.540501 0.000000 4.042249 3.302673 1.540056 2.551583 0.000000 3.609126 2.830709 2.539922 1.537617 2.989200 0.000000 3.042962 3.917756 1.529390 2.556751 2.527252 3.913385 0.000000 1.363553 1.223560 2.520632 1.504454 3.094798 2.489716 3.020713 0.000000 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0.04820 0.14834 0.09631 1.17441 0.81415 0.75131 0.49869 0.86073 0.88636 0.85766 0.15348 0.04683 0.16329 1.17441 0.81417 0.75169 0.49173 0.84752 0.91649 0.83864 0.13514 0.10607 0.10240 1.17438 0.81409 0.74777 0.50352 0.77297 0.85187 0.94844 -0.00285 0.00977 0.12647 1.17425 0.81420 0.72697 0.60341 0.88360 0.87878 0.91985 0.14348 0.07161 0.17714 1.17418 0.81427 0.72587 0.69153 0.93954 0.88282 0.91866 0.24266 0.15424 0.20704 1.17420 0.81434 0.72531 0.67898 0.93169 0.87857 0.91718 0.22601 0.14304 0.20987 0.52060 0.24923 0.51759 0.23735 0.51675 0.27371 0.51446 0.25579 0.51489 0.26787 0.51627 0.26530 0.51538 0.25849 0.51483 0.26588 0.51534 0.27389 0.52181 0.27451 0.52149 0.27510 0.51910 0.25868 0.51679 0.28195 0.51648 0.27661 0.51194 0.26747 0.51277 0.26338 0.51364 0.22404 0.51531 0.27497 0.51337 0.24517 0.51549 0.26721 -1.2854 -0.4531 -1.7426 2.2123 -79.3213 -85.3001 -87.1007 -3.3028 -1.1781 -3.5024 4.5861 -1.3927 -3.1933 -3.3028 -1.1781 -3.5024 -5.1829 13.9783 -1.1463 11.6164 9.8292 10.6119 7.3077 -1.6051 -3.0400 -3.6802 -3024.6673 -1006.6936 -347.5729 -9.8234 31.1748 -10.5372 11.2159 -4.0917 5.1475 -655.7737 -565.2224 -236.5256 9.3797 -2.3203 -2.9772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,7,13,12,9,10,5,6,3,11,4,8,2,1/CRV:5.3,6.3,12.3,13.1/rA:34OO1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6s9;s1;s11;s11;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334214 0.000000 3.527198 3.138785 0.000000 2.403726 2.490669 1.564086 0.000000 4.408230 3.103882 1.549173 2.576901 0.000000 3.488253 3.145732 2.570914 1.561180 3.021957 0.000000 3.604739 3.635176 1.543735 2.578351 2.559063 3.952730 0.000000 1.403013 1.254608 2.557563 1.525603 3.134010 2.543813 3.048870 0.000000 4.920292 3.407460 2.549484 2.930775 1.514261 2.535191 3.909958 3.555724 0.000000 4.568140 3.414642 2.891382 2.580884 2.523675 1.516570 4.395381 3.327874 1.357284 0.000000 1.508758 2.789652 4.827358 3.816441 5.473821 4.774207 4.718894 2.487604 5.979388 5.694825 0.000000 2.429950 4.147268 5.618497 4.763662 6.479028 5.914657 5.145009 3.668937 7.191188 6.961038 1.536554 0.000000 2.464006 3.411695 5.776756 4.507439 6.317919 5.029129 5.973158 3.253369 6.488445 5.951982 1.534449 2.579075 0.000000 2.990501 4.455108 5.334032 4.894092 6.224278 6.291481 4.465520 3.977389 7.219974 7.238304 2.571435 1.542738 3.952966 0.000000 4.323628 4.154375 1.110573 2.141995 2.158407 2.734330 2.168323 3.470321 2.842162 3.054305 5.727445 6.441775 6.603736 6.151988 0.000000 2.334082 3.310254 2.181823 1.104941 3.516254 2.181238 2.789140 2.118931 3.945004 3.479108 3.842727 4.506073 4.553781 4.639544 2.443267 0.000000 5.375832 4.139234 2.178742 3.519796 1.108922 3.953920 2.836535 4.171950 2.161650 3.335646 6.438944 7.335627 7.370899 6.903329 2.433538 4.329574 0.000000 4.203902 2.548657 2.188407 2.950439 1.109694 3.583846 2.733817 2.939168 2.147632 3.128408 5.009585 6.045042 5.906903 5.766241 3.078085 3.929375 1.776867 0.000000 3.359057 3.162938 3.514235 2.201897 3.916766 1.108720 4.759741 2.637309 3.322468 2.160055 4.456489 5.687408 4.384405 6.329214 3.795460 2.645277 4.924637 4.273122 0.000000 4.161841 4.199891 2.983795 2.177459 3.655569 1.110437 4.336890 3.438068 3.179501 2.155953 5.545965 6.534190 5.787362 6.876879 2.726425 2.348973 4.406914 4.411254 1.766061 0.000000 3.241538 3.107406 2.198236 2.879328 2.833641 4.321903 1.106585 2.756454 4.194442 4.723983 4.068151 4.495467 5.418836 3.751269 3.099373 3.211201 3.247296 2.554045 4.959934 4.918416 0.000000 3.522488 4.214413 2.204394 2.813779 3.528547 4.251319 1.106134 3.363205 4.741771 4.996250 4.691937 4.853379 5.963916 4.129528 2.526100 2.570756 3.831938 3.776187 4.983250 4.452399 1.789633 0.000000 4.697175 4.508905 2.194242 3.539759 2.800957 4.757801 1.105861 4.079640 4.248782 4.965799 5.744932 6.107124 7.033482 5.261778 2.514872 3.785171 2.629046 3.028373 5.662250 5.063384 1.784334 1.789092 0.000000 5.918987 4.171815 3.538488 4.023948 2.243961 3.525598 4.788118 4.528121 1.098662 2.126400 6.872866 8.130406 7.328012 8.141523 3.764698 5.043607 2.507161 2.678012 4.209282 4.110855 5.019652 5.696016 4.962346 0.000000 5.393251 4.194338 3.981685 3.567101 3.518947 2.234499 5.493203 4.212161 2.129140 1.098896 6.432672 7.769113 6.467625 8.176979 4.045498 4.380988 4.230034 4.066765 2.502538 2.649414 5.807969 6.072688 6.040991 2.446206 0.000000 2.116718 2.376089 4.793264 4.029586 5.166719 5.011240 4.624735 2.549230 5.739550 5.668109 1.106995 2.193084 2.179159 2.771655 5.809378 4.308404 6.088874 4.506936 4.793661 5.911946 3.792926 4.820566 5.553868 6.526775 6.424858 0.000000 3.389052 4.827742 6.631576 5.764671 7.380002 6.836838 6.151308 4.551380 8.050992 7.824156 2.150241 1.108317 2.756567 2.185854 7.496878 5.568568 8.246497 6.846768 6.512752 7.506510 5.412652 5.911039 7.079660 8.938954 8.577911 2.577371 0.000000 2.621416 4.726954 5.846161 4.857430 6.888416 5.927514 5.451327 4.010061 7.529477 7.144975 2.162347 1.107302 2.830039 2.187516 6.526399 4.371837 7.756211 6.613901 5.651061 6.387383 4.997514 4.974372 6.450025 8.531480 7.919597 3.091727 1.779204 0.000000 2.714257 4.136241 6.072041 4.675648 6.801079 5.101244 6.315872 3.691000 6.916437 6.216734 2.184697 2.831354 1.104660 4.289836 6.763535 4.496673 7.857047 6.544994 4.380576 5.682425 5.912006 6.143716 7.411019 7.820780 6.688922 3.099776 3.082274 2.633745 0.000000 3.434447 4.175489 6.745158 5.551486 7.198429 6.086462 6.836418 4.212619 7.392315 6.920176 2.178227 2.856747 1.105565 4.259065 7.622538 5.622838 8.233075 6.674054 5.422870 6.876147 6.170046 6.845268 7.862610 8.169363 7.399928 2.544117 2.582559 3.233866 1.792380 0.000000 2.722210 2.961170 5.560370 4.263072 5.894815 4.503717 6.006723 3.034956 5.846705 5.252803 2.183219 3.527984 1.103360 4.751067 6.383368 4.522752 6.983047 5.496288 3.763449 5.347850 5.500222 6.155660 7.046537 6.607044 5.650825 2.499492 3.777057 3.821466 1.795997 1.787540 0.000000 3.449968 4.334010 5.476521 5.213796 6.124892 6.611503 4.549844 4.153205 7.178248 7.361597 2.851110 2.198592 4.260131 1.106349 6.399721 5.175844 6.751355 5.498465 6.689007 7.314639 3.640378 4.450166 5.234610 8.004180 8.306383 2.603321 2.539591 3.112285 4.832864 4.433409 4.940254 0.000000 2.650906 4.168021 4.437335 4.133840 5.466260 5.614695 3.492442 3.495780 6.532282 6.581323 2.828024 2.189998 4.283871 1.104238 5.177508 3.809706 6.088788 5.149454 5.805483 6.112608 2.930792 3.050973 4.297441 7.491241 7.572253 3.077226 3.105080 2.553025 4.540876 4.826170 4.942447 1.788116 0.000000 3.962653 5.556742 6.222939 5.831010 7.195916 7.244467 5.231042 5.025789 8.242054 8.253709 3.529085 2.197573 4.769514 1.104932 6.957987 5.446540 7.811373 6.775779 7.286647 7.744103 4.595800 4.744815 5.937994 9.177445 9.201625 3.805629 2.543152 2.525304 4.968739 4.961953 5.668355 1.787119 1.788396 0.000000 1.1705409 0.4114167 0.3477005 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7268 LenP2D= 24158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.27D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.489445564410 -618.535049072169 -0.045603507759 -618.751208907412 -0.216159835244 -617.817696441623 0.933512465789 -618.777457682386 -0.959761240763 -618.878355957761 -0.100898275375 -618.880305033963 -0.001949076202 -618.880570361709 -0.000265327746 -618.880595785072 -0.000025423363 -618.880598395754 -0.000002610682 -618.880710781775 -0.000112386022 -618.880711096628 -0.000000314853 -618.880710951331 0.000000145297 -618.880711177960 -0.000000226628 -618.880711185085 -0.000000007125 -618.880711185348 -0.000000000263 -618.880711185366 -0.000000000018 -618.880711185370 -0.000000000004 -618.880711185 18 6.165919497601e+02 -3.379730865232e+03 1.175419927510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05723528e-01 -1.78257196e-01 -6.85573869e-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 8 8 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 -0.004855496 -0.016327483 -0.016504248 -0.003744024 0.024768199 0.036863583 0.001816675 -0.008248115 0.002731311 0.006891045 0.005589328 -0.008137265 0.001228354 0.003060435 -0.002451128 0.006466523 0.000944598 0.000530844 0.000419406 -0.003706623 -0.001543188 0.025635597 -0.020134261 -0.025101310 0.005326436 -0.006546805 0.004159423 -0.001609973 0.006923447 -0.003039202 -0.034700509 0.016190994 0.011296624 0.006876882 -0.007691746 -0.002418622 0.000540910 0.010152197 -0.001001816 -0.003032166 -0.004826397 0.001178496 0.004667984 0.002056589 -0.005258882 -0.003727398 -0.005661391 -0.002421322 0.002862418 -0.007243595 0.001296774 -0.006183164 -0.002438997 0.006507704 -0.003635930 0.005734346 -0.000688357 0.000577392 0.000452013 -0.009145851 -0.004870492 0.001421254 0.004224281 -0.005309028 -0.000617607 -0.004250025 0.003848673 -0.006156340 0.000792440 0.006341376 -0.000533572 0.005978521 0.003864485 0.007752143 -0.000216470 0.000390622 0.001358345 0.007903815 -0.002677850 0.006486443 0.002352488 0.000243047 0.003536212 -0.007359198 -0.002161184 -0.002263668 -0.006926803 -0.005502803 0.002183412 0.000849377 0.004225514 0.002362098 0.004333361 0.000363261 -0.001399108 0.007630712 0.005188615 -0.002663621 -0.001329539 -0.005765198 -0.004512721 -0.000836526 0.036863583 0.008680810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.900675565725 -618.900695365241 -0.000019799517 -618.900694292230 0.000001073012 -618.900695559182 -0.000001266953 -618.900695583806 -0.000000024623 -618.900695591661 -0.000000007855 -618.900695592827 -0.000000001166 -618.900695592849 -0.000000000022 -618.900695592871 -0.000000000022 -618.900695593 9 6.156679977676e+02 -3.340151588494e+03 1.156288565644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 1.13244 0.85923 0.95077 0.91536 0.98471 1.23096 1.18917 0.16835 0.46263 0.39893 1.13252 0.85915 0.97510 0.85228 1.29715 1.03261 1.04973 0.44725 0.37190 0.22208 1.17435 0.81415 0.72337 0.56846 0.87374 0.84504 0.88507 0.07288 0.03466 0.08456 1.17430 0.81403 0.72085 0.63746 0.86990 0.86907 0.89389 0.06640 0.02992 0.13914 1.17426 0.81421 0.72396 0.65427 0.89821 0.88830 0.89142 0.13567 0.12391 0.15027 1.17428 0.81418 0.72427 0.67135 0.87178 0.89037 0.90534 0.10652 0.14595 0.16342 1.17424 0.81429 0.72257 0.72050 0.89849 0.89064 0.91855 0.18819 0.17807 0.23404 1.17469 0.81381 0.80692 0.28557 0.83069 0.73154 0.85791 0.04757 0.16879 0.07013 1.17446 0.81417 0.75283 0.51328 0.85194 0.86645 0.86093 0.15341 0.06216 0.14216 1.17444 0.81422 0.75065 0.50291 0.83936 0.89795 0.84768 0.13825 0.12869 0.08673 1.17450 0.81404 0.74938 0.53998 0.74828 0.88600 0.89118 0.00476 0.01217 0.11877 1.17429 0.81424 0.72622 0.61648 0.87921 0.86449 0.91872 0.13262 0.06137 0.18475 1.17423 0.81431 0.72613 0.69534 0.92942 0.86170 0.92699 0.23210 0.12828 0.22090 1.17424 0.81437 0.72403 0.69252 0.92623 0.86270 0.91665 0.23039 0.13417 0.22058 0.51622 0.26188 0.51429 0.24526 0.51222 0.28852 0.50579 0.25075 0.51104 0.27123 0.51038 0.26840 0.51078 0.26468 0.51064 0.27612 0.51043 0.27604 0.51605 0.28423 0.51567 0.28541 0.51174 0.26201 0.51161 0.29525 0.51159 0.27865 0.50851 0.27253 0.50810 0.28004 0.50907 0.24566 0.51041 0.28108 0.50993 0.25118 0.51100 0.27344 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 O O 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 -0.292551 -0.239765 -0.076295 -0.214960 -0.454488 -0.467451 -0.739601 0.212391 -0.191787 -0.180884 0.060938 -0.372391 -0.709405 -0.695890 0.221893 0.240452 0.199263 0.243466 0.217724 0.221217 0.224531 0.213235 0.213524 0.199728 0.198915 0.226248 0.193139 0.209757 0.218961 0.211854 0.245268 0.208511 0.238890 0.215566 0.00000 -4.20346710e-01 -1.72604562e-01 -5.63413783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0684 -0.4387 -1.4321 1.8398 -78.8357 -83.5890 -88.0169 -2.4309 -1.9789 -2.3883 4.6448 -0.1085 -4.5363 -2.4309 -1.9789 -2.3883 -5.7091 15.4823 5.9387 10.6008 11.7631 14.8896 9.3156 -0.3768 1.4354 -4.7123 -3139.0826 -1067.0745 -375.4079 74.9041 12.3472 69.6073 8.4406 -23.6140 6.0096 -681.0352 -579.9643 -243.6045 6.2149 -9.1331 22.6389 0 -618.9006956 4.548E-9 2.335E-5 3.4533292,-0.0806679,-3.3726612,-1.8073408,-1.4712665,-1.7756146 C01 [X(C12H20O2)] -0.4203467 -0.1726046 -0.5634138 @ -0.000005684 -0.000044024 -0.000092227 -0.000001346 -0.000004495 -0.000028836 0.000015690 -0.000023997 0.000029803 -0.000011645 0.000076590 -0.000027777 -0.000007500 -0.000020126 0.000001255 0.000003121 -0.000020155 0.000004227 -0.000000767 0.000007693 -0.000008565 0.000077534 -0.000008898 0.000079994 -0.000017340 0.000002600 0.000000507 -0.000002985 0.000000850 0.000028047 -0.000096951 0.000050459 0.000059452 0.000041989 0.000012081 -0.000011754 0.000012625 0.000001436 -0.000000708 -0.000008741 -0.000012674 -0.000028688 -0.000001833 0.000003939 -0.000001279 0.000004166 -0.000003720 0.000008148 -0.000002124 -0.000007229 -0.000005173 0.000000561 -0.000002426 -0.000013999 0.000004898 0.000004397 0.000006359 -0.000000920 0.000009613 0.000004122 0.000006235 -0.000006002 -0.000009917 -0.000001548 -0.000000127 -0.000007937 -0.000003064 -0.000004765 -0.000011538 0.000002666 -0.000011493 0.000001293 -0.000001481 -0.000003958 0.000003015 -0.000001278 -0.000012901 -0.000001281 -0.000007812 0.000001825 -0.000003081 -0.000008256 0.000000825 -0.000000644 0.000005416 0.000000873 0.000011331 0.000007419 -0.000003406 0.000008284 0.000003686 -0.000002902 0.000014274 0.000006611 -0.000002501 -0.000006134 -0.000007093 0.000011498 -0.000000881 -0.000004251 0.000011121 0.000000311 176.12719999999996 AuxInfo=1/0/N:14,7,13,12,9,10,5,6,3,11,4,8,2,1/CRV:5.3,6.3,12.3,13.1/rA:34OO1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6s9;s1;s11;s11;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000164964 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,7,13,12,9,10,5,6,3,11,4,8,2,1/CRV:5.3,6.3,12.3,13.1/rA:34OO1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6s9;s1;s11;s11;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8918.inp" -scrdir="/scratch/" chk=000164964-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 000164964 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 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000056 0.071482 0.029692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.546907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.2943248847 180 416 180 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 34 34 34 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 0 176.12719999999996 AuxInfo=1/0/N:14,7,13,12,9,10,5,6,3,11,4,8,2,1/CRV:5.3,6.3,12.3,13.1/rA:34OO1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6s9;s1;s11;s11;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334214 0.000000 3.527199 3.138786 0.000000 2.403726 2.490669 1.564086 0.000000 4.408230 3.103881 1.549173 2.576901 0.000000 3.488252 3.145731 2.570914 1.561180 3.021956 0.000000 3.604739 3.635176 1.543735 2.578350 2.559063 3.952730 0.000000 1.403013 1.254609 2.557563 1.525603 3.134009 2.543813 3.048870 0.000000 4.920292 3.407460 2.549485 2.930775 1.514261 2.535191 3.909958 3.555724 0.000000 4.568139 3.414641 2.891382 2.580885 2.523675 1.516570 4.395381 3.327873 1.357284 0.000000 1.508758 2.789652 4.827358 3.816441 5.473821 4.774206 4.718893 2.487605 5.979388 5.694825 0.000000 2.429951 4.147269 5.618497 4.763662 6.479028 5.914657 5.145009 3.668937 7.191188 6.961038 1.536554 0.000000 2.464006 3.411695 5.776756 4.507439 6.317919 5.029129 5.973158 3.253370 6.488445 5.951982 1.534449 2.579075 0.000000 2.990501 4.455109 5.334033 4.894092 6.224279 6.291481 4.465520 3.977389 7.219975 7.238304 2.571435 1.542738 3.952966 0.000000 4.323628 4.154374 1.110572 2.141994 2.158407 2.734330 2.168323 3.470320 2.842163 3.054305 5.727445 6.441775 6.603736 6.151988 0.000000 2.334082 3.310254 2.181823 1.104941 3.516254 2.181238 2.789140 2.118930 3.945004 3.479108 3.842727 4.506074 4.553782 4.639545 2.443267 0.000000 5.375832 4.139233 2.178742 3.519796 1.108922 3.953920 2.836536 4.171949 2.161650 3.335646 6.438944 7.335627 7.370899 6.903329 2.433538 4.329574 0.000000 4.203902 2.548657 2.188407 2.950439 1.109694 3.583846 2.733816 2.939168 2.147632 3.128409 5.009584 6.045042 5.906903 5.766241 3.078085 3.929375 1.776866 0.000000 3.359057 3.162937 3.514234 2.201896 3.916765 1.108719 4.759740 2.637308 3.322467 2.160054 4.456489 5.687409 4.384406 6.329215 3.795460 2.645276 4.924636 4.273122 0.000000 4.161841 4.199890 2.983795 2.177459 3.655569 1.110437 4.336890 3.438068 3.179502 2.155953 5.545965 6.534190 5.787363 6.876879 2.726425 2.348972 4.406914 4.411254 1.766061 0.000000 3.241538 3.107407 2.198236 2.879328 2.833641 4.321903 1.106585 2.756454 4.194442 4.723983 4.068151 4.495467 5.418837 3.751269 3.099373 3.211201 3.247296 2.554045 4.959934 4.918416 0.000000 3.522488 4.214413 2.204394 2.813779 3.528548 4.251319 1.106134 3.363204 4.741772 4.996250 4.691937 4.853379 5.963916 4.129528 2.526100 2.570757 3.831938 3.776187 4.983250 4.452399 1.789632 0.000000 4.697175 4.508905 2.194242 3.539759 2.800958 4.757802 1.105861 4.079640 4.248783 4.965800 5.744932 6.107124 7.033483 5.261778 2.514872 3.785172 2.629046 3.028372 5.662250 5.063384 1.784333 1.789092 0.000000 5.918987 4.171815 3.538488 4.023948 2.243961 3.525598 4.788118 4.528122 1.098662 2.126400 6.872866 8.130407 7.328013 8.141524 3.764698 5.043606 2.507161 2.678012 4.209282 4.110855 5.019653 5.696016 4.962346 0.000000 5.393251 4.194338 3.981685 3.567101 3.518947 2.234499 5.493203 4.212161 2.129140 1.098896 6.432672 7.769113 6.467626 8.176980 4.045498 4.380987 4.230034 4.066766 2.502538 2.649415 5.807969 6.072688 6.040992 2.446206 0.000000 2.116718 2.376089 4.793264 4.029586 5.166719 5.011239 4.624735 2.549230 5.739549 5.668109 1.106995 2.193084 2.179159 2.771655 5.809377 4.308404 6.088873 4.506935 4.793661 5.911946 3.792926 4.820565 5.553868 6.526775 6.424858 0.000000 3.389053 4.827743 6.631576 5.764672 7.380003 6.836838 6.151308 4.551381 8.050993 7.824156 2.150241 1.108317 2.756568 2.185854 7.496878 5.568568 8.246497 6.846768 6.512752 7.506510 5.412652 5.911039 7.079660 8.938955 8.577911 2.577372 0.000000 2.621416 4.726954 5.846162 4.857431 6.888416 5.927514 5.451327 4.010062 7.529477 7.144975 2.162348 1.107303 2.830039 2.187517 6.526399 4.371837 7.756211 6.613901 5.651061 6.387382 4.997514 4.974372 6.450025 8.531480 7.919597 3.091728 1.779204 0.000000 2.714257 4.136241 6.072041 4.675647 6.801079 5.101243 6.315872 3.691000 6.916436 6.216733 2.184698 2.831354 1.104660 4.289836 6.763534 4.496673 7.857047 6.544993 4.380576 5.682424 5.912006 6.143715 7.411018 7.820780 6.688922 3.099776 3.082274 2.633745 0.000000 3.434447 4.175489 6.745158 5.551486 7.198429 6.086461 6.836418 4.212619 7.392315 6.920176 2.178227 2.856746 1.105564 4.259065 7.622537 5.622838 8.233074 6.674054 5.422871 6.876146 6.170046 6.845267 7.862610 8.169363 7.399928 2.544118 2.582560 3.233865 1.792380 0.000000 2.722211 2.961171 5.560370 4.263072 5.894815 4.503717 6.006723 3.034957 5.846704 5.252803 2.183219 3.527984 1.103360 4.751067 6.383368 4.522753 6.983047 5.496288 3.763449 5.347850 5.500222 6.155661 7.046537 6.607045 5.650825 2.499493 3.777058 3.821466 1.795997 1.787540 0.000000 3.449968 4.334010 5.476521 5.213796 6.124892 6.611502 4.549844 4.153204 7.178248 7.361597 2.851109 2.198592 4.260131 1.106349 6.399721 5.175845 6.751354 5.498465 6.689006 7.314639 3.640378 4.450166 5.234609 8.004180 8.306382 2.603320 2.539591 3.112285 4.832864 4.433409 4.940254 0.000000 2.650907 4.168022 4.437335 4.133840 5.466260 5.614695 3.492442 3.495780 6.532282 6.581323 2.828024 2.189999 4.283871 1.104239 5.177508 3.809706 6.088787 5.149454 5.805483 6.112607 2.930791 3.050972 4.297440 7.491241 7.572253 3.077227 3.105081 2.553026 4.540876 4.826171 4.942448 1.788117 0.000000 3.962653 5.556742 6.222939 5.831009 7.195916 7.244466 5.231041 5.025789 8.242054 8.253709 3.529085 2.197573 4.769514 1.104932 6.957987 5.446540 7.811372 6.775779 7.286647 7.744102 4.595800 4.744815 5.937994 9.177445 9.201625 3.805629 2.543152 2.525304 4.968739 4.961953 5.668355 1.787120 1.788396 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,7,13,12,9,10,5,6,3,11,4,8,2,1/CRV:5.3,6.3,12.3,13.1/rA:34OO1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6s9;s1;s11;s11;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1705409 0.4114167 0.3477005 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= 7750 NPrTT= 38580 LenC2= 7268 LenP2D= 24158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.27D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.527821967467 -618.530887590321 -0.003065622854 -618.734759351867 -0.203871761546 -618.039174144594 0.695585207273 -618.839796038336 -0.800621893742 -618.897598189702 -0.057802151366 -618.900185980020 -0.002587790318 -618.900384495992 -0.000198515972 -618.900400356478 -0.000015860486 -618.900643814010 -0.000243457532 -618.900643209197 0.000000604813 -618.900644353826 -0.000001144629 -618.900644427115 -0.000000073289 -618.900644509216 -0.000000082101 -618.900644510874 -0.000000001658 -618.900644510978 -0.000000000103 -618.900644510994 -0.000000000016 -618.900644511 17 6.156681891419e+02 -3.340151971810e+03 1.156288813272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664853. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.39D+02 5.28D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 3.34D+01 2.48D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 1.24D-01 2.65D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 3.04D-05 4.81D-04. 45 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 2.19D-09 4.19D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 9.48D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.122 -0.480 130.591 -6.542 -5.692 112.645 216.293 4.365 203.419 -20.714 -14.276 225.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1922S 2017-09-11T19:24:57.000+02:00 -18.79324 -18.74973 -10.01580 -9.95367 -9.91248 -9.90603 -9.90186 -9.89800 -9.88885 -9.88814 -9.88761 -9.88560 -9.88225 -9.88111 -0.99312 -0.91730 -0.76122 -0.72642 -0.68789 -0.67836 -0.65899 -0.61304 -0.58782 -0.56583 -0.53981 -0.51597 -0.48904 -0.46957 -0.43132 -0.42146 -0.40744 -0.39972 -0.39016 -0.38716 -0.37837 -0.37456 -0.36107 -0.35294 -0.34543 -0.34315 -0.33738 -0.32650 -0.32365 -0.32000 -0.30476 -0.30327 -0.29856 -0.28783 -0.27777 -0.27027 -0.26154 -0.24638 -0.21498 -0.19922 -0.03864 -0.00298 0.06181 0.08023 0.08371 0.09634 0.10709 0.11985 0.12248 0.12323 0.12888 0.13058 0.13625 0.14193 0.15155 0.15249 0.15848 0.16375 0.16573 0.17501 0.18085 0.18347 0.19100 0.19332 0.19856 0.20258 0.20914 0.21367 0.21579 0.22125 0.22376 0.22687 0.23630 0.24488 0.26191 0.26575 0.28066 0.29104 0.29752 0.30680 0.31539 0.32078 0.33132 0.34367 0.34595 0.35430 0.35718 0.37173 0.38612 0.38690 0.40099 0.40809 0.41595 0.41968 0.42538 0.44142 0.44240 0.45397 0.46717 0.46935 0.47704 0.49260 0.50765 0.51394 0.54401 0.55937 0.59847 0.60274 0.61249 0.61982 0.66029 0.67621 0.73782 0.77823 0.79400 0.83400 0.85288 0.86889 0.87721 0.88744 0.90113 0.90737 0.94580 0.97650 0.98962 0.99794 1.01861 1.03397 1.04770 1.05111 1.06249 1.07466 1.09052 1.09811 1.10125 1.11841 1.13938 1.15267 1.16332 1.17049 1.19265 1.20707 1.21689 1.23956 1.28111 1.33166 1.34346 1.36496 1.40537 1.49248 1.73844 1.77424 22.38457 22.47035 22.48001 22.57883 22.60330 22.62065 22.63480 22.65205 22.66150 22.67084 22.67742 22.73135 41.53083 41.57965 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 O O 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 -0.292674 -0.239752 -0.076287 -0.214972 -0.454549 -0.467585 -0.739492 0.212456 -0.191718 -0.180799 0.060939 -0.372465 -0.709377 -0.695888 0.221890 0.240498 0.199267 0.243486 0.217752 0.221240 0.224502 0.213210 0.213494 0.199718 0.198900 0.226252 0.193156 0.209773 0.218963 0.211869 0.245233 0.208518 0.238868 0.215575 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 O C C C C C C C C C C C C -0.292674 -0.239752 0.145603 0.025526 -0.011796 -0.028594 -0.088286 0.212456 0.008000 0.018101 0.287191 0.030464 -0.033312 -0.032926 0.00000 -4.14346729e-01 1.90542834e-01 5.62215690e-01 1.52122371e+02 -4.79803475e-01 1.30590807e+02 -6.54162745e+00 -5.69218135e+00 1.12645377e+02 -16.6901 -3.3663 -0.0008 -0.0007 -0.0005 6.0968 10.6417 30.6505 57.4459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2824 30.2861 57.3948 83.7599 108.0275 138.1037 143.9652 174.1378 195.2830 205.1016 210.1230 228.7652 254.2146 304.0442 316.5452 375.4688 379.8023 416.7683 441.3361 452.6661 493.0058 523.4907 646.0791 682.4682 716.2300 737.4735 749.8256 808.8851 828.0181 857.4219 876.5552 893.1292 908.1476 941.3852 966.6834 968.3918 979.6637 992.7014 1001.4583 1035.8346 1060.5100 1064.5400 1088.4650 1103.9108 1115.1525 1128.8177 1132.3200 1172.3631 1179.7297 1202.6638 1224.2133 1258.4385 1261.2154 1288.9108 1295.5758 1301.6270 1327.3096 1334.7107 1352.7827 1358.4428 1376.5667 1380.3307 1384.6051 1386.8390 1389.6214 1448.6593 1452.5383 1457.9906 1465.8275 1469.9054 1475.0644 1476.5370 1478.4340 1489.9663 1629.8226 1683.1677 2959.1464 2964.4473 2968.3397 2970.3902 2980.8320 2983.8920 2988.8699 3005.8774 3013.6745 3015.6718 3032.0535 3040.2772 3064.7912 3068.5505 3075.6361 3084.8155 3088.1774 3094.3020 3097.2888 3126.7768 4.0980 3.8988 3.5571 2.9062 2.2358 2.8709 2.4758 2.7746 2.8767 1.0770 1.0686 1.3037 2.8040 3.1625 3.0458 2.2657 2.9612 2.7765 3.1896 3.2922 2.9924 4.7375 1.5279 2.4214 4.1226 2.4838 3.0214 1.6983 2.8375 2.1775 1.8780 2.9834 2.1081 2.2059 1.2814 1.2761 2.0091 1.4360 1.7174 3.1600 2.0920 2.1480 3.0001 2.1561 2.0305 1.7089 1.8885 1.1279 1.9785 1.1335 1.4190 1.3560 1.2334 1.3658 1.2894 1.3864 1.2407 1.4775 1.6850 1.6622 1.4848 1.6335 1.2297 1.2361 1.2140 1.0939 1.0757 1.0829 1.0558 1.0469 1.0468 1.0444 1.0535 1.0523 8.8608 6.5889 1.0625 1.0681 1.0721 1.0383 1.0385 1.0521 1.0414 1.0973 1.0994 1.0870 1.0852 1.0990 1.0992 1.0994 1.0997 1.0990 1.0997 1.0837 1.1007 1.0996 0.0003 0.0021 0.0069 0.0120 0.0154 0.0323 0.0302 0.0496 0.0646 0.0267 0.0278 0.0402 0.1068 0.1722 0.1798 0.1882 0.2517 0.2841 0.3660 0.3975 0.4285 0.7649 0.3758 0.6645 1.2460 0.7959 1.0009 0.6547 1.1462 0.9432 0.8502 1.4021 1.0244 1.1518 0.7055 0.7051 1.1361 0.8338 1.0148 1.9976 1.3862 1.4342 2.0942 1.5480 1.4877 1.2830 1.4266 0.9134 1.6224 0.9660 1.2530 1.2652 1.1559 1.3369 1.2751 1.3840 1.2878 1.5507 1.8168 1.8072 1.6577 1.8337 1.3890 1.4007 1.3812 1.3526 1.3373 1.3562 1.3366 1.3327 1.3419 1.3416 1.3567 1.3764 13.8677 10.9981 5.4816 5.5302 5.5657 5.3978 5.4365 5.5192 5.4812 5.8413 5.8830 5.8242 5.8783 5.9850 6.0830 6.0990 6.1289 6.1616 6.1792 6.1137 6.2214 6.3338 0.4361 0.9557 0.0509 0.8370 0.1557 0.5534 0.9358 2.1771 1.4015 0.0317 0.1315 0.3661 6.7213 3.1206 1.2683 1.7797 2.7040 1.9081 0.9169 1.4474 3.5177 1.0052 33.5896 27.7541 3.2045 1.3572 2.1569 12.1955 2.9585 10.3136 13.6808 7.2475 8.6829 2.4538 7.3869 2.2974 18.6531 68.7948 7.6146 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