Gaussian 09 GINC-KIMIK2022 CBGUSER 000228205 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:14,16,11,10,8,9,6,7,13,12,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,11.3,14.1/rA:35OOO1NCCCCCCC2CCC2C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s5;s1;s2s12;s11;s2s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7382.inp" -scrdir="/scratch/" chk=000228205.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228205 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 16 16 16 5 12 13 15 15 15 16 32 6 7 11 8 17 18 9 19 20 10 21 22 10 23 24 25 26 14 13 27 28 29 30 31 33 34 35 1.4597 1.4358 1.4578 1.3905 1.2131 1.3916 1.4786 1.0179 1.5454 1.5444 1.4591 1.531 1.1061 1.1095 1.5321 1.1086 1.1051 1.5346 1.1082 1.1064 1.5347 1.1063 1.1081 1.1071 1.1058 1.2044 1.5322 1.1083 1.1024 1.1031 1.1064 1.0331 1.1086 1.1025 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 15 15 16 1 1 1 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 1 13 13 27 2 2 2 12 12 29 2 2 3 4 4 4 33 33 34 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 12 15 16 32 32 6 7 11 7 11 11 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 3 4 4 33 34 35 34 35 35 118.1948 116.2318 118.5967 119.0298 116.8374 100.6407 108.3688 111.1749 112.4088 112.0331 111.6584 111.3566 109.7782 108.2359 110.8857 110.7839 105.6104 111.3264 108.129 110.5303 110.3986 110.2675 106.0346 111.4859 109.698 109.576 109.7984 110.0434 106.0946 111.3956 109.6775 109.6855 110.0263 109.7927 106.1251 111.0523 109.8272 109.9487 109.8416 109.9522 106.0987 107.6571 103.3372 112.5299 111.9074 111.5328 109.6121 109.4243 109.3844 101.6221 112.7276 112.4192 110.6643 123.7543 107.8974 128.2539 110.4957 112.4196 109.0185 107.9179 107.7593 109.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 5 11 5 11 11 14 11 14 14 31 14 31 2 2 2 2 -1 -1 -2 -2 180.8752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6598 179.9912 179.9598 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 12 12 12 5 5 5 15 15 15 13 13 16 16 32 32 15 15 15 32 32 32 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 5 5 12 12 12 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 6 7 11 13 27 28 12 29 30 3 4 2 3 2 3 33 34 35 33 34 35 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 2 29 30 2 29 30 2 29 30 -170.4918 71.4029 -51.6676 101.5933 -139.8601 -21.7087 -76.5806 47.3619 164.3815 -3.9848 172.739 164.7626 -18.7064 11.8121 -171.6569 26.7925 -93.8393 145.0398 -179.6709 59.6973 -61.4236 -167.6582 69.1534 -45.6536 -52.5513 -175.7397 69.4533 74.1432 -49.0452 -163.8522 162.9825 41.5468 -74.1093 52.6556 -68.7801 175.5637 -74.2398 164.3245 48.6684 54.3694 -67.4709 176.4359 176.9228 55.0824 -61.0108 -66.1479 172.0118 55.9186 -54.5719 -176.6262 67.1927 65.5315 -56.5228 -172.7039 -177.6306 60.315 -55.866 -56.6807 65.0143 -178.5975 65.1015 -173.2034 -56.8153 -178.477 -56.7819 59.6062 56.7531 -64.9335 178.6679 178.6056 56.919 -59.4796 -64.9492 173.3642 56.9655 -153.0908 84.9529 -40.9699 94.0207 -27.9357 -153.8584 -29.1815 -151.1379 82.9393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 45543 LenC2= 7983 LenP2D= 25994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.71D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00171 0.00356 0.00493 0.00526 0.00603 0.00670 0.00835 0.01001 0.01705 0.01836 0.01867 0.02062 0.03013 0.03406 0.03682 0.03898 0.04126 0.04685 0.04790 0.04984 0.05031 0.05342 0.05486 0.05618 0.05701 0.05868 0.06055 0.06251 0.07111 0.07252 0.07477 0.07618 0.07723 0.08049 0.08101 0.08118 0.08157 0.08197 0.08260 0.08449 0.09078 0.10484 0.11334 0.11851 0.12044 0.12171 0.13165 0.13635 0.14398 0.15420 0.15762 0.15970 0.16557 0.17944 0.18593 0.21198 0.21845 0.22483 0.22818 0.24621 0.25738 0.26560 0.27537 0.27684 0.27939 0.28689 0.28739 0.29054 0.30023 0.31144 0.32670 0.32709 0.32765 0.32799 0.32869 0.32882 0.32919 0.32980 0.33007 0.33041 0.33134 0.33171 0.33255 0.33342 0.33415 0.33423 0.33592 0.34308 0.35928 0.36981 0.39662 0.41817 0.43405 0.44693 0.44809 0.47982 0.88009 1.01573 RFO step: Lambda=-7.76753477D-08. 1 2 3 0.00185292 0.00000297 0.00000000 0.00000161 0.00000007 0.00000007 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 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 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 2.82058 2.78096 2.80114 2.67311 2.37790 2.59993 2.76692 1.92764 2.93293 2.94205 2.80588 2.92034 2.08700 2.09247 2.92593 2.09371 2.08926 2.92314 2.09423 2.09133 2.92432 2.09169 2.09449 2.09711 2.09169 2.33102 2.89807 2.09247 2.09482 2.08464 2.08000 2.03074 2.08171 2.09014 2.08973 2.02780 2.01762 2.13172 2.04543 2.10592 1.80476 1.93819 1.92105 1.91989 1.93691 1.93903 1.95863 1.90108 1.86089 1.94063 1.92271 1.87641 1.95183 1.86472 1.92635 1.91990 1.91834 1.88072 1.94294 1.91164 1.90574 1.91193 1.92551 1.86438 1.94561 1.90544 1.90756 1.92783 1.91070 1.86484 1.93814 1.90689 1.92358 1.90632 1.92104 1.86634 1.82451 1.94380 1.93135 1.92460 1.92419 1.91399 1.92576 1.91595 1.83062 1.93117 1.92817 1.92986 2.17400 1.89756 2.21162 1.88225 1.94441 1.94330 1.89512 1.89736 1.90023 3.12077 3.14881 3.15255 3.14459 -3.07175 1.15306 -1.00158 3.02427 -1.18082 0.95297 -1.49930 0.63353 2.70723 0.01825 -3.11907 3.13720 0.00000 0.01219 -3.12501 0.02677 -2.05129 2.10691 -3.13196 1.07316 -1.05182 -3.03048 1.09616 -0.92387 -0.95938 -3.11592 1.14723 1.19357 -0.96298 -2.98301 2.94354 0.84191 -1.19824 0.95637 -1.14526 3.09777 -1.19534 2.98622 0.94607 0.97126 -1.14581 3.10142 3.10551 0.98843 -1.04753 -1.09925 3.06686 1.03090 -0.97004 -3.10467 1.14448 1.09909 -1.03554 -3.06958 -3.11600 1.03256 -1.00148 -0.95914 1.14468 -3.09264 1.15776 -3.02160 -0.97573 -3.07781 -0.97398 1.07188 0.96153 -1.14263 3.09650 3.08322 0.97905 -1.06500 -1.15116 3.02787 0.98381 -2.99662 1.16273 -0.98036 1.19553 -0.92831 -3.07140 -0.92046 -3.04430 1.09579 0.00002 0.00001 -0.00003 0.00004 0.00007 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00005 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00006 -0.00001 0.00004 0.00010 -0.00005 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00001 0.00007 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00009 0.00010 0.00004 0.00000 0.00004 -0.00008 0.00007 -0.00006 0.00002 0.00002 -0.00001 -0.00004 -0.00007 0.00005 0.00011 0.00001 -0.00012 0.00004 -0.00012 0.00003 0.00000 0.00006 0.00002 0.00002 0.00012 -0.00004 -0.00005 -0.00004 0.00004 -0.00004 0.00006 -0.00007 0.00004 0.00003 -0.00004 -0.00003 0.00008 -0.00004 -0.00005 -0.00005 0.00012 -0.00006 -0.00006 0.00001 -0.00007 -0.00005 0.00013 0.00003 -0.00005 0.00000 0.00004 0.00004 0.00007 -0.00009 -0.00004 0.00005 -0.00003 0.00000 -0.00007 -0.00007 -0.00003 -0.00002 -0.00001 -0.00001 0.00104 0.00101 0.00088 0.00008 -0.00001 0.00000 -0.00034 -0.00015 -0.00062 -0.00043 -0.00005 0.00014 0.00167 0.00165 0.00170 0.00108 0.00106 0.00111 -0.00021 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-0.00168 -0.00172 -0.00218 -0.00143 -0.00149 -0.00154 -0.00065 -0.00056 -0.00151 -0.00141 0.00008 0.00017 0.00423 0.00414 0.00429 0.00259 0.00251 0.00265 0.00019 0.00008 0.00025 0.00023 0.00013 0.00029 0.00016 0.00006 0.00022 -0.00038 -0.00031 -0.00050 -0.00037 -0.00030 -0.00050 -0.00049 -0.00042 -0.00061 -0.00012 -0.00006 -0.00014 -0.00009 -0.00003 -0.00011 -0.00020 -0.00013 -0.00021 0.00004 0.00001 0.00007 0.00006 0.00002 0.00008 0.00013 0.00010 0.00016 -0.00017 -0.00021 -0.00023 -0.00022 -0.00025 -0.00028 -0.00010 -0.00013 -0.00016 0.00036 0.00044 0.00049 0.00033 0.00042 0.00047 0.00032 0.00040 0.00045 -0.00085 -0.00083 -0.00080 -0.00062 -0.00059 -0.00057 -0.00062 -0.00060 -0.00057 2.82060 2.78095 2.80109 2.67323 2.37801 2.59983 2.76693 1.92765 2.93298 2.94204 2.80581 2.92034 2.08701 2.09247 2.92607 2.09367 2.08926 2.92315 2.09420 2.09132 2.92428 2.09170 2.09448 2.09710 2.09170 2.33099 2.89802 2.09249 2.09484 2.08465 2.08003 2.03071 2.08167 2.09020 2.08968 2.02786 2.01767 2.13176 2.04545 2.10583 1.80467 1.93820 1.92107 1.92005 1.93703 1.93883 1.95883 1.90097 1.86087 1.94066 1.92267 1.87632 1.95170 1.86482 1.92638 1.91985 1.91830 1.88082 1.94274 1.91170 1.90574 1.91196 1.92560 1.86442 1.94566 1.90538 1.90757 1.92786 1.91069 1.86482 1.93816 1.90681 1.92368 1.90632 1.92103 1.86631 1.82469 1.94351 1.93130 1.92459 1.92455 1.91382 1.92579 1.91594 1.83061 1.93111 1.92825 1.92983 2.17398 1.89752 2.21167 1.88245 1.94455 1.94303 1.89502 1.89744 1.90019 3.12097 3.14884 3.15228 3.14458 -3.07129 1.15337 -1.00103 3.02259 -1.18254 0.95079 -1.50073 0.63204 2.70569 0.01760 -3.11963 3.13570 -0.00141 0.01226 -3.12484 0.03099 -2.04715 2.11120 -3.12938 1.07567 -1.04917 -3.03029 1.09624 -0.92363 -0.95915 -3.11580 1.14752 1.19373 -0.96292 -2.98279 2.94316 0.84160 -1.19874 0.95600 -1.14556 3.09728 -1.19583 2.98580 0.94545 0.97114 -1.14587 3.10128 3.10542 0.98840 -1.04763 -1.09945 3.06672 1.03069 -0.96999 -3.10465 1.14455 1.09914 -1.03552 -3.06950 -3.11587 1.03266 -1.00132 -0.95932 1.14447 -3.09288 1.15755 -3.02185 -0.97601 -3.07790 -0.97411 1.07172 0.96189 -1.14219 3.09699 3.08355 0.97947 -1.06453 -1.15084 3.02826 0.98426 -2.99747 1.16190 -0.98116 1.19491 -0.92890 -3.07196 -0.92109 -3.04491 1.09522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.008692 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726678e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 16 16 16 5 12 13 15 15 15 16 32 6 7 11 8 17 18 9 19 20 10 21 22 10 23 24 25 26 14 13 27 28 29 30 31 33 34 35 1.4926 1.4716 1.4823 1.4145 1.2583 1.3758 1.4642 1.0201 1.552 1.5569 1.4848 1.5454 1.1044 1.1073 1.5483 1.1079 1.1056 1.5469 1.1082 1.1067 1.5475 1.1069 1.1084 1.1097 1.1069 1.2335 1.5336 1.1073 1.1085 1.1031 1.1007 1.0746 1.1016 1.1061 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 13 15 15 16 1 1 1 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 1 13 13 27 2 2 2 12 12 29 2 2 3 4 4 4 33 33 34 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 16 16 16 12 15 16 32 32 6 7 11 7 11 11 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 3 4 4 33 34 35 34 35 35 116.1841 115.6011 122.1385 117.1943 120.6603 103.4049 111.0499 110.0683 110.0017 110.9769 111.0981 112.2215 108.9236 106.6213 111.1897 110.1631 107.5101 111.8316 106.8408 110.372 110.002 109.9125 107.7571 111.3225 109.5291 109.1906 109.5457 110.3237 106.8211 111.4751 109.1739 109.2953 110.4566 109.4751 106.8475 111.0475 109.2567 110.213 109.2241 110.0677 106.9336 104.5366 111.3714 110.6583 110.2713 110.248 109.6637 110.3381 109.7756 104.8867 110.6478 110.4759 110.5731 124.5612 108.7219 126.7164 107.8449 111.4065 111.3429 108.5825 108.7107 108.8753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 5 11 5 11 14 11 14 31 14 2 2 2 -1 -1 -2 178.807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4135 180.6281 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 12 12 12 5 5 5 15 15 15 13 13 16 16 32 32 15 15 15 32 32 32 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 5 5 5 12 12 12 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 6 7 11 13 27 28 12 29 30 3 4 2 3 2 3 33 34 35 33 34 35 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 2 29 30 2 29 30 2 29 -175.9982 66.0653 -57.3865 173.2777 -67.656 54.6011 -85.9034 36.2986 155.1128 1.0456 -178.7094 179.7485 0.0002 0.6982 -179.0501 1.5337 -117.5304 120.7172 -179.4484 61.4875 -60.2648 -173.6336 62.8053 -52.934 -54.9683 -178.5293 65.7314 68.3865 -55.1746 -170.9139 168.6525 48.2378 -68.6543 54.7961 -65.6186 177.4894 -68.4877 171.0976 54.2056 55.6492 -65.6504 177.698 177.9324 56.6328 -60.0189 -62.9824 175.718 59.0664 -55.579 -177.8842 65.574 62.9731 -59.3321 -175.8739 -178.5336 59.1612 -57.3805 -54.9549 65.5854 -177.1953 66.3349 -173.1247 -55.9054 -176.3453 -55.8049 61.4144 55.0917 -65.4679 177.4165 176.6554 56.0957 -61.0199 -65.9564 173.4839 56.3683 -171.6935 66.6195 -56.1703 68.4988 -53.1882 -175.978 -52.7388 -174.4257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:14,16,11,10,8,9,6,7,13,12,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,11.3,14.1/rA:35OOO1NCCCCCCC2CCC2C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s5;s1;s2s12;s11;s2s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.623694 0.000000 4.462595 2.297800 0.000000 5.582265 2.249298 2.344922 0.000000 1.459672 4.350931 5.615731 6.302258 0.000000 2.313434 5.563925 6.737540 7.647365 1.545404 0.000000 2.436521 5.073961 6.089808 6.668609 1.544402 2.567713 0.000000 3.703566 6.771802 8.100419 8.792643 2.540788 1.531024 2.973413 0.000000 3.781317 6.380975 7.578647 7.968555 2.540352 2.973913 1.532055 2.530291 0.000000 4.162676 7.251812 8.419461 9.055791 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3.886501 4.120951 4.889931 4.631242 6.355651 6.159620 6.693453 4.922386 2.182189 1.103147 5.779077 2.579794 4.992159 4.991677 4.587503 4.313172 4.582797 6.857856 6.990412 6.687465 6.661978 6.572314 7.792772 2.485605 3.098877 0.000000 2.586874 2.060835 3.792670 4.299617 3.976965 4.690642 4.987799 6.186381 6.415758 6.873750 4.325909 2.178163 1.100691 4.923861 3.296617 5.678064 4.436560 4.715436 5.018202 4.989102 6.452701 6.808967 7.164899 6.678623 6.989715 7.929013 3.095065 2.542531 1.811578 0.000000 4.512789 6.243556 7.667405 7.892731 3.792735 4.586082 4.600334 4.819639 4.830688 5.476556 2.308126 4.586302 5.731479 1.074620 7.225748 9.102924 4.476383 5.612853 5.627053 4.508979 4.065289 5.696147 5.709718 4.073657 6.407298 5.931719 5.118634 3.731771 6.627249 5.620608 0.000000 5.960043 2.336433 3.225084 1.020064 7.082438 8.322123 7.446853 9.638176 8.893293 9.900890 7.099326 4.594940 3.816471 7.322345 2.053332 2.169716 8.336299 8.400087 7.530841 6.809232 9.779447 10.490075 9.300048 9.000992 10.063295 10.896693 4.642174 4.510916 4.277835 4.263908 7.681986 0.000000 6.759189 3.915449 2.447693 2.084683 7.795710 9.042974 7.605396 10.257429 9.014879 10.107871 8.222095 5.482623 4.933405 8.737450 2.536502 1.101591 9.377258 8.857572 7.374540 6.891040 10.625690 11.113443 9.091006 9.360982 10.028269 11.089043 4.942988 5.829151 4.803662 5.814596 9.303990 3.016792 0.000000 7.707146 4.284006 3.655186 2.132926 8.866692 10.079779 8.921486 11.390660 10.379540 11.425843 9.151491 6.396409 5.561981 9.538440 3.207094 1.106056 10.245731 9.945369 8.763107 8.240401 11.692359 12.221659 10.574237 10.651313 11.401102 12.434754 6.113297 6.599326 5.557836 6.202922 9.995392 2.582737 1.792600 0.000000 7.437548 4.295182 3.686493 2.131974 8.369742 9.742861 8.266900 10.909562 9.613345 10.824046 8.486733 6.013980 5.590691 8.758266 3.224353 1.105838 10.005202 9.746563 8.261989 7.426929 11.107850 11.840745 9.735952 9.762434 10.913777 11.757343 5.582186 6.031808 5.791873 6.353498 9.132641 2.575130 1.793862 1.799339 0.000000 1.2139510 0.1875403 0.1820101 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 45543 LenC2= 7865 LenP2D= 25445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.85D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.699818918003 -747.705076503054 -0.005257585051 -747.949623845619 -0.244547342564 -747.837304221080 0.112319624539 -748.028006384545 -0.190702163465 -748.051832694919 -0.023826310374 -748.052229502515 -0.000396807596 -748.052416668325 -0.000187165810 -748.052440284889 -0.000023616564 -748.052444001732 -0.000003716843 -748.052628549718 -0.000184547986 -748.052629309858 -0.000000760140 -748.052629143565 0.000000166293 -748.052629439720 -0.000000296155 -748.052629453081 -0.000000013362 -748.052629454818 -0.000000001736 -748.052629454953 -0.000000000136 -748.052629454978 -0.000000000025 -748.052629454968 0.000000000010 -748.052629455 19 7.450717570419e+02 -3.991728304202e+03 1.376076609313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.32734364e-02 8.03748665e-01 -9.27804416e-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 8 8 8 7 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 -0.003860266 -0.008804508 0.017018809 0.003489054 0.016384004 -0.007812374 0.017539834 -0.053750156 0.032063392 0.018417131 -0.009518765 0.010790629 -0.001473913 -0.011197515 0.008872283 -0.005982998 0.001710320 0.003061684 -0.001103696 -0.004032877 -0.004280238 -0.007396241 0.003888531 0.005061038 -0.003465057 -0.001025530 -0.009214456 -0.006721066 -0.000207040 -0.001775925 -0.014582149 -0.037474201 0.011056644 0.006386470 -0.009615397 0.007489114 0.001377046 0.008329432 0.000058637 0.004330852 0.020888213 -0.007223819 -0.009871458 0.048621602 -0.040598862 -0.003581976 -0.005070551 -0.006782732 0.001604995 0.000732153 -0.002172302 0.000828193 -0.000061996 -0.004792814 -0.001716729 0.001795748 0.003186514 0.000705007 0.001684818 -0.000710336 0.000230093 0.000136655 -0.001173352 -0.000222093 0.000023367 0.000684417 0.000365786 -0.000611878 -0.000731799 -0.000253688 0.000809606 0.000714793 0.001281761 -0.001563288 0.000945339 -0.000825885 0.000555840 -0.000615494 0.005899361 0.004627966 -0.004594204 0.002520650 0.002879176 -0.002387795 -0.002202177 -0.002098880 0.000966657 -0.002751272 -0.008314363 0.001729581 0.007924539 0.031974243 -0.010518473 -0.006214736 0.000974459 0.000784376 -0.004415599 0.004693308 -0.000429655 0.001883483 0.002469827 0.001560394 0.001856747 0.000167679 -0.000229672 0.053750156 0.011658292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.071395971950 -748.071434236562 -0.000038264611 -748.071433497910 0.000000738651 -748.071434464489 -0.000000966579 -748.071434480206 -0.000000015717 -748.071434489235 -0.000000009029 -748.071434489963 -0.000000000727 -748.071434489983 -0.000000000020 -748.071434490006 -0.000000000022 -748.071434490 9 7.443417948027e+02 -3.932672565566e+03 1.347019644500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13241 0.85929 0.94205 0.94876 0.92624 1.35122 1.12213 0.16812 0.47565 0.37642 1.13237 0.85936 0.94693 0.89071 1.06744 1.15349 1.20183 0.28942 0.36522 0.39873 1.13252 0.85921 0.97239 0.85151 1.21620 1.03663 1.13206 0.42475 0.24562 0.42344 1.15908 0.83131 0.81953 0.68921 1.00677 0.98467 1.13776 0.19054 0.17445 0.38473 1.17450 0.81385 0.74733 0.50895 0.76128 0.87048 0.87823 -0.06179 0.03574 0.00700 1.17429 0.81413 0.72403 0.65640 0.85697 0.93729 0.86662 0.07429 0.24103 0.14398 1.17429 0.81418 0.72410 0.64826 0.88764 0.87282 0.90093 0.12222 0.15142 0.17005 1.17429 0.81426 0.72158 0.63272 0.86753 0.89256 0.89873 0.12032 0.14312 0.13778 1.17429 0.81423 0.72116 0.64111 0.84530 0.92480 0.88654 0.05841 0.20044 0.13876 1.17430 0.81428 0.72294 0.62881 0.89898 0.88387 0.87026 0.15037 0.14708 0.09673 1.17458 0.81384 0.76331 0.27762 0.79549 0.91778 0.82005 0.17717 -0.06371 0.10709 1.17439 0.81415 0.74595 0.62074 0.75470 0.97181 0.86943 0.01482 0.17839 0.11404 1.17442 0.81411 0.74914 0.62663 0.72740 0.98109 0.87298 0.04173 0.20527 0.12722 1.17453 0.81405 0.74134 0.57049 0.77771 0.93680 0.84049 0.24768 0.18438 0.25038 1.17454 0.81441 0.80145 0.12767 0.82958 0.83980 0.79400 0.07669 0.08885 0.13509 1.17424 0.81446 0.73179 0.69638 0.87332 0.90936 0.90780 0.14716 0.17859 0.17466 0.51280 0.26010 0.51068 0.27274 0.51032 0.27359 0.51492 0.27017 0.51272 0.27007 0.51470 0.28305 0.51415 0.28495 0.51241 0.27116 0.51317 0.29804 0.51498 0.28071 0.51468 0.26023 0.51183 0.27704 0.50911 0.24919 0.51385 0.25198 0.49945 0.21567 0.49072 0.18230 0.50459 0.22463 0.51139 0.25976 0.51150 0.26107 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 O O O N 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 -0.302303 -0.305501 -0.294329 -0.378044 0.264446 -0.489031 -0.465930 -0.402892 -0.405031 -0.387629 0.216790 -0.258412 -0.319999 -0.537862 0.317921 -0.607759 0.227101 0.216582 0.216086 0.214911 0.217203 0.202258 0.200895 0.216430 0.188788 0.204315 0.225085 0.211122 0.241700 0.234174 0.284884 0.326974 0.270779 0.228849 0.227427 0.00000 2.46944637e-01 6.54354825e-01 -6.82356514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6277 1.6632 -1.7344 2.4836 -74.5679 -95.4578 -94.9550 8.2264 -5.7107 -2.1866 13.7590 -7.1309 -6.6281 8.2264 -5.7107 -2.1866 158.0996 -5.7269 -39.3034 -5.1956 15.0838 -47.6372 17.0874 -8.9483 -26.0200 4.6603 -5742.4639 -679.0373 -614.3586 112.2852 -12.8082 -32.6350 -76.1777 207.3793 -23.3397 -1231.4463 -1168.8421 -212.2954 -24.3021 91.0356 -11.8479 0 -748.0714345 5.681E-9 2.413E-5 10.2294792,-5.3016483,-4.9278309,6.1160993,-4.2457399,-1.6256907 C01 [X(C12H19N1O3)] 0.2469446 0.6543548 -0.6823565 @ -0.000012882 -0.000023234 -0.000018899 -0.000027034 0.000036937 0.000038226 -0.000020371 -0.000065719 0.000012094 -0.000055106 0.000006153 -0.000009995 -0.000011270 0.000037341 -0.000013290 -0.000019497 0.000004064 -0.000006453 0.000063596 -0.000013030 0.000018013 -0.000020161 0.000024978 0.000026823 -0.000034702 -0.000001197 0.000005041 0.000009019 0.000011369 0.000020202 0.000002294 -0.000016026 -0.000014744 0.000081297 0.000039473 0.000062356 0.000036174 -0.000013174 -0.000054925 0.000001162 -0.000015371 -0.000011151 0.000069241 0.000024436 -0.000050668 -0.000016860 -0.000039577 0.000013015 0.000011758 0.000018104 -0.000003015 0.000005017 0.000018285 0.000011825 -0.000013112 0.000008592 0.000005646 -0.000005734 0.000001276 0.000001841 0.000002309 -0.000000225 -0.000000527 0.000005244 0.000019608 0.000010138 0.000000042 -0.000006012 0.000015765 -0.000009439 -0.000009253 0.000008075 0.000003207 0.000011941 0.000020909 -0.000003141 -0.000006892 0.000013312 -0.000027273 -0.000000736 0.000006109 -0.000044516 -0.000012012 -0.000045821 -0.000001264 0.000007977 0.000004341 0.000008117 0.000010710 -0.000005747 -0.000001273 -0.000012973 -0.000020814 0.000006653 -0.000004835 -0.000020484 0.000019393 -0.000014135 -0.000010923 0.000007722 -0.000013597 -0.000007372 -0.000008608 -0.000013246 0.000001098 206.1332999999999 AuxInfo=1/0/N:14,16,11,10,8,9,6,7,13,12,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,11.3,14.1/rA:35OOO1NCCCCCCC2CCC2C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s5;s1;s2s12;s11;s2s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000228205 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:14,16,11,10,8,9,6,7,13,12,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,11.3,14.1/rA:35OOO1NCCCCCCC2CCC2C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s5;s1;s2s12;s11;s2s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8662.inp" -scrdir="/scratch/" chk=000228205-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 000228205 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000563 0.000110 0.097922 0.029207 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.971051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.2396673644 198 460 198 61 61 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 35 35 35 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 0 206.1332999999999 AuxInfo=1/0/N:14,16,11,10,8,9,6,7,13,12,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,11.3,14.1/rA:35OOO1NCCCCCCC2CCC2C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s5;s1;s2s12;s11;s2s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.704964 0.000000 4.439980 2.367245 0.000000 5.735703 2.267856 2.355067 0.000000 1.492587 4.961732 5.571923 6.865266 0.000000 2.389713 6.078107 6.698726 8.114830 1.552038 0.000000 2.514148 5.506499 5.507866 7.058093 1.556864 2.546692 0.000000 3.800810 7.465675 7.974971 9.418657 2.571218 1.545376 2.984570 0.000000 3.880010 7.008394 7.004136 8.524817 2.571775 2.978314 1.548333 2.550857 0.000000 4.305181 7.831513 7.925903 9.552888 3.011021 2.553312 2.558594 1.546860 1.547485 0.000000 2.439962 5.193394 6.213337 7.058489 1.484810 2.502688 2.508528 3.102574 3.104542 3.705121 0.000000 1.471621 2.475737 3.336664 4.369931 2.516336 3.776243 3.097486 5.062243 4.577536 5.371598 2.955318 0.000000 2.377079 1.482298 2.785229 3.633309 3.777990 4.724393 4.475101 6.173904 5.985806 6.618148 4.271626 1.533590 0.000000 3.510013 5.658906 6.929625 7.423096 2.718148 3.583559 3.593405 3.948728 3.955020 4.595140 1.233522 3.736330 4.969527 0.000000 4.500198 1.414547 1.258331 1.375822 5.688173 6.875071 5.881923 8.203612 7.390992 8.332990 6.070719 3.214306 2.451571 6.609558 0.000000 6.920474 3.668724 2.916199 1.464191 7.988543 9.269117 7.963824 10.520185 9.389859 10.494579 8.248083 5.561577 4.924378 8.634906 2.485961 0.000000 2.627473 6.079168 7.035875 8.244742 2.177217 1.104394 3.500608 2.200381 3.985153 3.519607 2.705805 3.999484 4.726923 3.578295 7.053561 9.498998 0.000000 2.506416 6.107376 6.447181 8.094055 2.148970 1.107288 2.785004 2.189506 3.365312 2.827318 3.422646 3.934120 4.676283 4.579830 6.780251 9.181126 1.783716 0.000000 2.631429 5.538700 5.191899 7.029251 2.156577 2.788653 1.107942 3.371594 2.190532 2.830962 3.430074 3.287591 4.427145 4.590297 5.766379 7.853562 3.784673 2.567885 0.000000 2.846628 5.098480 5.001420 6.404444 2.201029 3.512149 1.105586 3.991207 2.187623 3.514863 2.728617 2.870290 4.325982 3.605075 5.336861 7.229967 4.348366 3.792999 1.788020 0.000000 4.195705 7.697325 8.427884 9.652666 2.860376 2.182048 3.410736 1.108218 2.843121 2.183566 2.819951 5.317563 6.506355 3.351562 8.523081 10.798602 2.515457 3.100823 4.067617 4.243125 0.000000 4.561365 8.254582 8.769420 10.272877 3.519695 2.176530 3.982223 1.106681 3.512769 2.192413 4.092035 5.925780 6.892758 4.882668 9.024144 11.392785 2.530923 2.510739 4.184801 5.032541 1.778403 0.000000 4.676576 7.540849 7.218450 8.841328 3.522173 3.978586 2.179052 3.514032 1.106876 2.194807 4.094197 5.211062 6.605954 4.889717 7.734704 9.559864 5.028257 4.182374 2.512878 2.509225 3.856058 4.358940 0.000000 4.265731 7.225302 7.460545 8.729830 2.854884 3.398948 2.181725 2.839069 1.108357 2.183307 2.815490 4.827459 6.313219 3.353212 7.696176 9.635399 4.231604 4.056988 3.100190 2.500350 2.682838 3.853163 1.778976 0.000000 4.457994 7.951885 7.803060 9.629594 3.425253 2.836857 2.840656 2.180961 2.181086 1.109743 4.436576 5.572499 6.681162 5.458799 8.348857 10.507214 3.846664 2.660515 2.662930 3.842064 3.094460 2.495949 2.499993 3.094361 0.000000 5.370494 8.871476 8.962346 10.559614 4.012812 3.513487 3.517187 2.191143 2.189833 1.106877 4.472549 6.400498 7.688717 5.178806 9.367846 11.479246 4.364457 3.844053 3.845620 4.353489 2.498742 2.545086 2.543007 2.498953 1.781081 0.000000 2.139947 2.805183 2.851970 4.213857 2.868281 4.224072 2.851534 5.355213 4.353349 5.344490 3.447950 1.107287 2.180520 4.264570 3.041233 5.188154 4.686269 4.272108 2.913913 2.361199 5.683201 6.272302 4.769554 4.691969 5.464457 6.351143 0.000000 2.132035 2.679504 3.985750 4.485494 2.759969 4.118157 3.462553 5.268659 4.772617 5.664149 2.594820 1.108533 2.181160 3.038025 3.581126 5.737002 4.223442 4.537276 3.951443 3.091618 5.292051 6.194874 5.466086 4.765127 6.060544 6.608276 1.811355 0.000000 2.679707 2.126177 2.476357 3.886501 4.120952 4.889932 4.631243 6.355651 6.159620 6.693454 4.922386 2.182189 1.103146 5.779077 2.579793 4.992159 4.991677 4.587504 4.313172 4.582797 6.857856 6.990412 6.687466 6.661979 6.572315 7.792772 2.485605 3.098877 0.000000 2.586874 2.060836 3.792670 4.299617 3.976965 4.690643 4.987799 6.186381 6.415758 6.873750 4.325910 2.178163 1.100691 4.923861 3.296616 5.678064 4.436560 4.715436 5.018202 4.989102 6.452701 6.808967 7.164899 6.678623 6.989715 7.929013 3.095066 2.542532 1.811577 0.000000 4.512789 6.243556 7.667405 7.892731 3.792735 4.586082 4.600334 4.819639 4.830687 5.476556 2.308125 4.586301 5.731479 1.074620 7.225748 9.102924 4.476383 5.612852 5.627053 4.508979 4.065288 5.696146 5.709717 4.073657 6.407298 5.931719 5.118634 3.731771 6.627249 5.620609 0.000000 5.960043 2.336432 3.225085 1.020065 7.082438 8.322123 7.446853 9.638176 8.893293 9.900890 7.099325 4.594940 3.816471 7.322344 2.053333 2.169717 8.336298 8.400087 7.530842 6.809232 9.779446 10.490074 9.300047 9.000992 10.063296 10.896693 4.642174 4.510915 4.277835 4.263908 7.681986 0.000000 6.759189 3.915449 2.447693 2.084682 7.795710 9.042974 7.605396 10.257429 9.014879 10.107871 8.222096 5.482623 4.933405 8.737450 2.536503 1.101592 9.377258 8.857571 7.374540 6.891040 10.625690 11.113442 9.091006 9.360982 10.028269 11.089044 4.942988 5.829151 4.803662 5.814596 9.303990 3.016793 0.000000 7.707147 4.284007 3.655186 2.132927 8.866693 10.079780 8.921487 11.390661 10.379541 11.425843 9.151492 6.396410 5.561981 9.538440 3.207095 1.106056 10.245731 9.945369 8.763108 8.240402 11.692360 12.221659 10.574238 10.651313 11.401103 12.434755 6.113298 6.599327 5.557837 6.202922 9.995393 2.582738 1.792600 0.000000 7.437549 4.295181 3.686493 2.131974 8.369742 9.742861 8.266900 10.909562 9.613345 10.824046 8.486734 6.013980 5.590692 8.758265 3.224354 1.105838 10.005202 9.746563 8.261989 7.426930 11.107850 11.840745 9.735952 9.762434 10.913777 11.757344 5.582187 6.031808 5.791873 6.353498 9.132641 2.575130 1.793862 1.799339 0.000000 C12H19NO3 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 0 206.1332999999999 AuxInfo=1/0/N:14,16,11,10,8,9,6,7,13,12,15,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.2,3.2,11.3,14.1/rA:35OOO1NCCCCCCC2CCC2C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s5;s1;s2s12;s11;s2s3s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2139510 0.1875402 0.1820101 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= 45543 LenC2= 7865 LenP2D= 25445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.85D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.726762375868 -747.677622068380 0.049140307488 -747.935177568606 -0.257555500226 -747.915907238336 0.019270330269 -748.035052058154 -0.119144819818 -748.070431608427 -0.035379550273 -748.070602897185 -0.000171288758 -748.071133226032 -0.000530328847 -748.071165540335 -0.000032314303 -748.071167409381 -0.000001869046 -748.071414020165 -0.000246610784 -748.071414423307 -0.000000403142 -748.071414350533 0.000000072773 -748.071414472213 -0.000000121680 -748.071414475750 -0.000000003537 -748.071414477106 -0.000000001356 -748.071414477183 -0.000000000076 -748.071414477210 -0.000000000027 -748.071414477192 0.000000000018 -748.071414477 19 7.443418178918e+02 -3.932672540016e+03 1.347019640282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025054. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 1.62D+02 5.16D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 7.85D+01 1.70D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 6.39D-01 1.09D-01. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 1.84D-04 1.93D-03. 55 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 2.68D-08 2.05D-05. 4 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 1.89D-12 1.85D-07. 1 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 5.27D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.343 0.258 133.584 -8.566 10.700 122.116 225.881 -2.243 246.599 -13.031 42.658 215.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1985.100S Sun Jan 7 01:02:04 2018 -18.79365 -18.76123 -18.73996 -14.03013 -10.03932 -9.97687 -9.94548 -9.93478 -9.93182 -9.91258 -9.90695 -9.89539 -9.89201 -9.89147 -9.88939 -9.88886 -0.99916 -0.92929 -0.91847 -0.85019 -0.75942 -0.70146 -0.68351 -0.67098 -0.65754 -0.63392 -0.57336 -0.55531 -0.54735 -0.53171 -0.51081 -0.48766 -0.46761 -0.44523 -0.43769 -0.42992 -0.41518 -0.40534 -0.39735 -0.39478 -0.38338 -0.38112 -0.36489 -0.35520 -0.35336 -0.34176 -0.33357 -0.32992 -0.32699 -0.30161 -0.29422 -0.28225 -0.27903 -0.27141 -0.26498 -0.24711 -0.24130 -0.23556 -0.22447 -0.21723 -0.20629 -0.01565 0.00042 0.00660 0.04026 0.06968 0.08392 0.09179 0.09819 0.10307 0.11202 0.11332 0.11429 0.12075 0.12278 0.12898 0.14027 0.14385 0.14582 0.15486 0.15587 0.16577 0.17068 0.17320 0.18151 0.18504 0.18661 0.18847 0.19942 0.20276 0.20417 0.21249 0.21883 0.22274 0.23120 0.23644 0.24464 0.24644 0.25331 0.27287 0.27991 0.28379 0.29409 0.30544 0.31096 0.31692 0.32283 0.32583 0.32735 0.34479 0.35419 0.35691 0.36360 0.36941 0.37819 0.39433 0.41473 0.41962 0.42953 0.43600 0.44125 0.44799 0.47299 0.47950 0.48734 0.49579 0.52537 0.53409 0.54819 0.55771 0.58137 0.58625 0.59651 0.61525 0.62484 0.65569 0.70201 0.71726 0.74557 0.75555 0.79759 0.80636 0.83555 0.84321 0.86085 0.87967 0.88826 0.90181 0.93354 0.93960 0.95089 0.95729 0.97024 0.98180 0.98907 1.00981 1.03194 1.04939 1.05488 1.05835 1.07036 1.09595 1.10269 1.11815 1.12093 1.15595 1.16306 1.17618 1.19005 1.21033 1.22440 1.23771 1.26695 1.27520 1.32112 1.33006 1.40161 1.41027 1.46818 1.65993 1.72161 1.84126 22.35412 22.38363 22.50518 22.52688 22.54189 22.60725 22.61494 22.62068 22.66855 22.67276 22.68846 22.76596 31.46665 41.51694 41.53901 41.59634 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 O O O N 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 -0.302413 -0.305464 -0.294283 -0.378086 0.264641 -0.488883 -0.466356 -0.403151 -0.404728 -0.387635 0.216874 -0.258314 -0.319956 -0.537946 0.317824 -0.607693 0.227073 0.216565 0.216167 0.214962 0.217263 0.202318 0.200843 0.216369 0.188802 0.204312 0.225071 0.211086 0.241681 0.234160 0.284900 0.326979 0.270763 0.228841 0.227414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.302413 -0.305464 -0.294283 -0.051107 0.264641 -0.045245 -0.035227 0.016430 0.012483 0.005479 0.216874 0.177844 0.155886 -0.253046 0.317824 0.119324 0.00000 -3.00217266e-01 4.65601964e-01 8.04790954e-01 1.74343307e+02 2.58300226e-01 1.33584359e+02 -8.56583493e+00 1.06996466e+01 1.22115754e+02 -15.4646 -1.0187 -0.0007 -0.0005 -0.0003 7.5939 16.2708 25.8604 39.3690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9238 25.5585 39.3023 52.4553 95.0818 102.3505 104.5997 118.4984 130.9834 158.7060 197.2599 215.5185 226.3342 239.3274 275.1514 311.6776 328.1523 378.9320 398.1806 417.6264 445.2045 504.4920 532.0566 547.8372 576.9135 628.4336 630.1321 635.7242 662.6803 670.3261 697.7520 788.4830 816.7383 821.5226 842.7267 854.8518 893.4042 913.6975 939.4584 942.3626 974.8050 997.4489 1022.0144 1048.1114 1067.0763 1081.3824 1097.2184 1113.6263 1122.1099 1126.6589 1135.4109 1145.9473 1164.0636 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