Gaussian 09 GINC-KIMIK2068 CBGUSER 000294330 EM64L-G09RevD.01 23-Apr-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 222.1326999999999 0 1 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:36OOO1O1NCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s10;s1s3s11;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20128.inp" -scrdir="/scratch/" chk=000294330.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 8 9 10 7 8 18 19 9 20 21 22 23 24 25 11 26 12 13 16 27 28 17 29 30 31 32 33 34 35 36 1.3741 1.4623 1.3759 1.4605 1.2205 1.2204 1.4894 1.4973 1.3461 1.5398 1.5358 1.1059 1.1039 1.5369 1.1057 1.1037 1.1116 1.1215 1.1121 1.1101 1.3895 1.1192 1.4617 1.454 1.5156 1.1049 1.1044 1.5165 1.1052 1.1043 1.0974 1.095 1.1008 1.0953 1.0972 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 12 13 8 8 9 7 7 7 8 8 18 6 6 6 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 5 5 11 10 10 12 1 1 3 2 2 4 1 1 1 16 16 27 2 2 2 17 17 29 14 14 14 31 31 32 15 15 15 34 34 35 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 9 10 10 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 26 26 12 13 13 3 11 11 4 11 11 16 27 28 27 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.3286 117.8008 111.5359 127.3547 121.1081 106.9383 110.7216 111.2858 110.5357 111.1938 106.2223 106.4905 110.5917 111.329 110.7537 111.3087 106.4323 106.0456 109.7165 110.0322 112.3575 112.2245 106.4884 105.5446 109.6364 110.5406 111.4429 111.889 107.7934 129.5887 115.2694 115.1262 114.705 126.1247 119.1651 121.3109 112.3228 126.346 120.4021 110.7355 128.8574 109.8732 100.587 108.7507 113.3053 112.602 110.9907 109.9258 100.6885 108.82 113.2064 112.5912 110.8988 111.3848 111.6017 110.7946 108.0598 107.0958 107.7093 111.4758 111.2926 110.8139 107.9613 107.731 107.3879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 26 26 10 10 13 13 10 10 12 12 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 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 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 11 16 27 28 4 11 17 29 30 6 22 23 6 22 23 7 24 25 7 24 25 11 26 11 26 9 20 21 9 20 21 9 20 21 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 12 13 12 13 1 3 1 3 2 4 2 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 0.5054 178.9654 -78.6395 161.6558 45.0214 4.8178 -175.9247 -80.1298 160.2032 43.5975 1.087 -120.482 122.673 -178.5009 59.9301 -56.9149 10.366 -109.7751 131.5281 -170.0166 69.8423 -48.8545 -0.8571 -179.3271 179.5906 1.1206 18.513 -101.8845 140.009 -101.9694 137.6332 19.5267 140.13 19.7326 -98.3739 -12.1579 107.7012 -132.327 108.443 -131.6979 -11.726 -133.833 -13.9739 105.9979 -17.556 101.3909 -137.8373 102.7371 -138.316 -17.5443 -139.065 -20.118 100.6537 -176.9388 3.9037 1.533 -177.6245 -169.7842 8.5822 9.4364 -172.1971 -142.4066 36.771 38.47 -142.3524 -49.9591 -170.8321 69.146 61.6597 -59.2132 -179.2352 -171.3398 67.7873 -52.2347 -170.3485 -49.7519 69.673 -58.629 61.9676 -178.6075 68.1524 -171.251 -51.8261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8828 LenP2D= 28289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.20D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00291 0.00546 0.00558 0.00863 0.00879 0.00935 0.01196 0.01583 0.01674 0.02011 0.02063 0.02320 0.02379 0.02413 0.02756 0.02962 0.04738 0.04794 0.05063 0.05097 0.05121 0.05483 0.05573 0.05632 0.05686 0.05739 0.05757 0.05807 0.05820 0.05892 0.05988 0.06153 0.06603 0.06742 0.06978 0.08192 0.08488 0.08824 0.09726 0.11258 0.11595 0.11743 0.13776 0.13831 0.15734 0.15983 0.15996 0.16000 0.16010 0.16028 0.16068 0.20804 0.21662 0.22047 0.22294 0.23485 0.23961 0.24684 0.24846 0.25018 0.25228 0.25318 0.27233 0.27336 0.27704 0.29275 0.30723 0.30787 0.31371 0.31683 0.31753 0.32192 0.32491 0.32639 0.32958 0.33028 0.33087 0.33142 0.33148 0.33204 0.33245 0.33321 0.33352 0.33555 0.33665 0.33869 0.33986 0.34070 0.34216 0.34313 0.36284 0.36787 0.37873 0.39274 0.45295 0.49866 0.52865 0.53532 0.63738 0.85053 0.95349 RFO step: Lambda=-6.20315641D-08. 1 2 3 0.00141112 0.00000118 0.00000000 0.00000080 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.64563 2.81668 2.64167 2.81746 2.39297 2.39404 2.81859 2.82295 2.56250 2.93089 2.92453 2.08887 2.08336 2.91447 2.08862 2.08374 2.09511 2.08421 2.09465 2.08613 2.64780 2.07682 2.79790 2.79375 2.89614 2.08312 2.08694 2.89590 2.08300 2.08682 2.08622 2.09072 2.08358 2.09054 2.08627 2.08452 2.02338 2.03208 1.94066 2.22592 2.11361 1.81845 1.92127 1.96969 1.91934 1.95249 1.88250 1.79290 1.92690 1.97150 1.92199 1.95903 1.89055 1.81878 1.89724 1.92916 1.95536 1.98708 1.87499 1.80830 1.92070 1.92418 1.93615 1.98237 1.89116 2.30463 1.99172 1.98556 1.98214 2.17269 2.12484 2.12995 1.96951 2.18183 2.12706 1.96215 2.19376 1.93610 1.80818 1.89884 1.95372 1.93809 1.92432 1.93359 1.80963 1.89903 1.95272 1.93974 1.92449 1.93393 1.91796 1.92755 1.88999 1.90235 1.89112 1.91825 1.93334 1.93023 1.88880 1.88946 1.90271 0.04371 3.12232 -1.48972 2.69432 0.64710 0.13314 -3.02954 -1.56676 2.61889 0.57065 0.07431 -2.01350 2.21585 3.13274 1.04493 -1.00891 0.33024 -1.74080 2.45730 -2.73435 1.47779 -0.60729 0.11682 -2.96631 -3.11534 0.08471 0.64759 -1.40153 2.76190 -1.40968 2.82439 0.70464 2.76936 0.72024 -1.39952 -0.44800 1.60004 -2.55112 1.61059 -2.62456 -0.49253 -2.58114 -0.53310 1.59892 -0.59387 1.46649 -2.68155 1.45873 -2.76410 -0.62896 -2.71669 -0.65633 1.47881 -3.04045 0.19003 0.04284 -3.00986 -2.82873 0.24767 0.22671 -2.98008 -2.43876 0.68078 0.79866 -2.36498 -0.96125 -3.04927 1.14850 1.04906 -1.03896 -3.12438 -3.07510 1.12006 -0.96535 -3.04075 -0.95439 1.15721 -1.03083 1.05553 -3.11605 1.12891 -3.06791 -0.95631 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00008 -0.00004 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 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0.00043 -0.00045 -0.00046 -0.00050 0.00154 0.00167 0.00142 0.00202 0.00215 0.00190 -0.00140 -0.00172 -0.00173 -0.00186 -0.00219 -0.00219 -0.00035 -0.00028 0.00019 0.00026 0.00026 0.00025 0.00028 0.00044 0.00044 0.00047 0.00034 0.00033 0.00037 -0.00104 -0.00112 -0.00093 -0.00124 -0.00131 -0.00113 -0.00102 -0.00110 -0.00092 0.00067 0.00079 0.00078 0.00065 0.00076 0.00076 0.00071 0.00083 0.00083 0.00000 0.00005 -0.00006 -0.00001 0.00049 0.00076 0.00042 0.00070 -0.00086 -0.00047 -0.00079 -0.00040 -0.00005 0.00002 0.00003 -0.00006 0.00001 0.00001 0.00001 0.00008 0.00009 0.00016 0.00010 0.00013 0.00017 0.00011 0.00014 0.00019 0.00013 0.00016 2.64555 2.81670 2.64169 2.81742 2.39298 2.39413 2.81855 2.82309 2.56248 2.93096 2.92448 2.08881 2.08338 2.91447 2.08855 2.08378 2.09509 2.08422 2.09455 2.08622 2.64779 2.07687 2.79777 2.79360 2.89610 2.08313 2.08693 2.89589 2.08302 2.08681 2.08621 2.09072 2.08356 2.09054 2.08626 2.08450 2.02342 2.03205 1.94076 2.22612 2.11335 1.81834 1.92117 1.96967 1.91927 1.95262 1.88264 1.79298 1.92684 1.97142 1.92198 1.95905 1.89060 1.81869 1.89725 1.92914 1.95528 1.98703 1.87520 1.80836 1.92067 1.92419 1.93641 1.98206 1.89118 2.30467 1.99171 1.98554 1.98205 2.17266 2.12496 2.12996 1.96965 2.18170 2.12696 1.96231 2.19370 1.93607 1.80816 1.89882 1.95375 1.93807 1.92437 1.93360 1.80963 1.89903 1.95273 1.93970 1.92453 1.93393 1.91790 1.92754 1.88996 1.90241 1.89115 1.91823 1.93329 1.93021 1.88878 1.88951 1.90277 0.04396 3.12283 -1.49008 2.69395 0.64669 0.13320 -3.02911 -1.56721 2.61843 0.57015 0.07585 -2.01183 2.21726 3.13476 1.04708 -1.00701 0.32885 -1.74252 2.45557 -2.73621 1.47561 -0.60948 0.11648 -2.96659 -3.11515 0.08497 0.64785 -1.40128 2.76218 -1.40923 2.82483 0.70510 2.76970 0.72057 -1.39915 -0.44904 1.59892 -2.55205 1.60935 -2.62587 -0.49366 -2.58216 -0.53420 1.59801 -0.59319 1.46728 -2.68077 1.45938 -2.76334 -0.62820 -2.71597 -0.65550 1.47964 -3.04045 0.19009 0.04278 -3.00987 -2.82825 0.24843 0.22713 -2.97938 -2.43962 0.68031 0.79787 -2.36538 -0.96129 -3.04924 1.14853 1.04899 -1.03896 -3.12437 -3.07509 1.12014 -0.96527 -3.04059 -0.95429 1.15734 -1.03066 1.05564 -3.11592 1.12911 -3.06778 -0.95615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.005350 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.274632e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 8 9 10 7 8 18 19 9 20 21 22 23 24 25 11 26 12 13 16 27 28 17 29 30 31 32 33 34 35 36 1.4 1.4905 1.3979 1.4909 1.2663 1.2669 1.4915 1.4938 1.356 1.551 1.5476 1.1054 1.1025 1.5423 1.1053 1.1027 1.1087 1.1029 1.1084 1.1039 1.4012 1.099 1.4806 1.4784 1.5326 1.1023 1.1044 1.5324 1.1023 1.1043 1.104 1.1064 1.1026 1.1063 1.104 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 12 13 8 8 9 7 7 7 8 8 18 6 6 6 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 5 5 11 10 10 12 1 1 3 2 2 4 1 1 1 16 16 27 2 2 2 17 17 29 14 14 14 31 31 32 15 15 15 34 34 35 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 9 10 10 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 11 26 26 12 13 13 3 11 11 4 11 11 16 27 28 27 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.931 116.4297 111.1917 127.536 121.1012 104.1892 110.0804 112.8548 109.9701 111.8695 107.8591 102.7257 110.4031 112.9589 110.1221 112.2444 108.3206 104.2083 108.7038 110.5327 112.034 113.8514 107.4288 103.6081 110.0482 110.2472 110.933 113.5817 108.3556 132.0457 114.1174 113.7644 113.5682 124.4861 121.7445 122.0374 112.8446 125.0097 121.8717 112.4227 125.6933 110.9301 103.6011 108.7954 111.94 111.0443 110.2553 110.7867 103.684 108.8066 111.8823 111.1391 110.2654 110.8058 109.891 110.4403 108.2882 108.9968 108.3533 109.9079 110.772 110.5941 108.2202 108.258 109.0173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 26 26 10 10 13 13 10 10 12 12 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 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 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 11 16 27 28 4 11 17 29 30 6 22 23 6 22 23 7 24 25 7 24 25 11 26 11 26 9 20 21 9 20 21 9 20 21 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 12 13 12 13 1 3 1 3 2 4 2 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 2.5042 178.8955 -85.3548 154.3729 37.0761 7.6281 -173.58 -89.7686 150.0512 32.6956 4.2579 -115.3652 126.9587 179.4931 59.87 -57.8061 18.9216 -99.7407 140.7929 -156.6665 84.6713 -34.7952 6.6936 -169.9569 -178.4959 4.8536 37.1041 -80.3019 158.2451 -80.7684 161.8255 40.3726 158.6726 41.2666 -80.1863 -25.6686 91.6754 -146.1685 92.2799 -150.3762 -28.2201 -147.8885 -30.5445 91.6116 -34.0261 84.0236 -153.6418 83.5792 -158.3712 -36.0365 -155.6547 -37.6051 84.7296 -174.2051 10.8881 2.4546 -172.4522 -162.0744 14.1905 12.9893 -170.7457 -139.7308 39.006 45.76 -135.5033 -55.0754 -174.7102 65.8044 60.1065 -59.5283 -179.0137 -176.1904 64.1749 -55.3106 -174.2222 -54.6825 66.3033 -59.0623 60.4774 -178.5368 64.6821 -175.7783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:36OOO1O1NCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s10;s1s3s11;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467482 0.000000 2.262976 3.936828 0.000000 3.754368 2.254313 4.731346 0.000000 4.815246 4.275916 4.115922 3.242666 0.000000 6.907233 5.723207 6.512036 4.135430 2.416903 0.000000 7.226621 6.442739 6.336408 5.137909 2.416081 1.539773 0.000000 5.414470 4.212770 5.249059 2.713317 1.489382 1.535799 2.471335 0.000000 6.073012 5.743554 4.941046 4.689680 1.497292 2.465069 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13234 0.85929 0.94869 0.88742 0.97837 1.21389 1.25146 0.14701 0.37727 0.46075 1.13235 0.85929 0.95043 0.88285 1.21103 1.01904 1.21081 0.36929 0.19236 0.40671 1.13241 0.85928 0.96578 0.83915 1.29290 1.07381 1.05587 0.43850 0.24504 0.37175 1.13240 0.85926 0.96348 0.85810 1.09243 1.25951 1.07421 0.32714 0.39398 0.31483 1.15920 0.83105 0.82752 0.67625 0.97399 0.95243 1.14574 0.07024 0.08077 0.38811 1.17426 0.81423 0.72293 0.63341 0.87565 0.87155 0.92709 0.12003 0.11357 0.22914 1.17427 0.81425 0.72437 0.62575 0.88061 0.86329 0.92853 0.12367 0.09602 0.23327 1.17433 0.81422 0.73387 0.64519 0.85899 0.80578 0.96668 0.05407 0.06598 0.24513 1.17435 0.81423 0.73627 0.63019 0.82366 0.84531 0.95565 0.05811 0.10378 0.22432 1.17440 0.81398 0.76346 0.49238 0.86271 0.97186 0.75155 0.00225 0.14624 0.19956 1.17409 0.81399 0.73339 0.43013 0.89042 0.88219 0.92047 0.00263 -0.08020 0.25135 1.17449 0.81381 0.80148 0.19666 0.88809 0.84366 0.76949 0.04990 0.09016 0.15900 1.17448 0.81375 0.79916 0.22796 0.79041 0.91566 0.79720 0.09401 0.05000 0.11595 1.17442 0.81419 0.75223 0.58796 0.70179 0.94123 0.94438 0.06681 0.14841 0.12574 1.17441 0.81421 0.75258 0.58551 0.93911 0.68462 0.96578 0.13748 0.04064 0.15793 1.17420 0.81437 0.72838 0.66721 0.92606 0.91758 0.88972 0.21834 0.20130 0.15578 1.17420 0.81437 0.72870 0.66668 0.89898 0.91388 0.91973 0.17368 0.19737 0.20329 0.51519 0.24970 0.51461 0.25095 0.51505 0.24875 0.51412 0.25139 0.51242 0.25640 0.49664 0.20183 0.51295 0.25236 0.51295 0.24550 0.49953 0.23567 0.51635 0.27217 0.51154 0.26566 0.51592 0.26901 0.51175 0.26732 0.51107 0.26286 0.51249 0.27259 0.50861 0.23274 0.51231 0.27051 0.51128 0.26192 0.50989 0.24071 3.5624 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5.264001 2.386269 1.550959 0.000000 5.562715 4.209295 5.266035 2.924947 1.491536 1.547596 2.444843 0.000000 6.095520 5.786552 4.890779 4.703762 1.493839 2.416178 1.542271 2.463152 0.000000 3.625724 3.626135 2.792919 3.100172 1.356018 3.729623 3.651077 2.554992 2.482553 0.000000 2.400336 2.390894 2.438632 2.444605 2.519316 4.649293 4.869399 3.208907 3.844526 1.401155 0.000000 1.400006 2.961801 1.266303 3.670308 3.740650 6.023568 6.029173 4.641030 4.837993 2.411289 1.480582 0.000000 2.816905 1.397910 3.760317 1.266871 3.160486 4.707349 5.362620 3.172198 4.641075 2.548450 1.478388 2.584769 0.000000 1.490523 4.097153 2.737093 5.319954 6.167455 8.412508 8.477281 6.975268 7.246621 4.841747 3.770265 2.450856 4.303602 0.000000 3.906416 1.490935 5.576998 2.747366 5.421319 6.441241 7.351997 4.988895 6.912232 4.935737 3.764214 4.367186 2.456091 5.099287 0.000000 2.490480 5.225887 3.276265 5.941979 6.664097 8.956187 8.956317 7.610154 7.587634 5.351088 4.487330 3.219620 5.124458 1.532571 6.179212 0.000000 5.218219 2.488567 6.552198 3.323247 5.646362 6.143854 7.186622 4.866093 7.070165 5.479765 4.564696 5.415716 3.265694 6.453960 1.532447 7.599130 0.000000 7.425614 6.245892 6.993265 4.478626 2.922184 1.105380 2.191935 2.187560 2.827328 4.207213 5.108083 6.487336 5.089311 8.813482 6.845072 9.209190 6.626853 0.000000 7.743733 6.132045 7.295348 4.858544 3.323573 1.102468 2.224666 2.209428 3.394092 4.598517 5.386504 6.785703 5.268215 9.146956 6.673776 9.805092 6.121669 1.784591 0.000000 7.410557 6.472934 6.249639 5.697507 2.831780 2.195968 1.105252 2.857053 2.184724 3.939548 5.086588 6.167817 5.617042 8.604424 7.459148 9.224676 7.184201 3.091518 2.472620 0.000000 8.201513 7.462774 7.058936 6.182952 3.345332 2.226104 1.102668 3.418098 2.209533 4.584380 5.858019 6.976999 6.371961 9.410820 8.385952 9.786622 8.205876 2.464753 2.741520 1.789869 0.000000 5.509090 3.803071 5.291912 3.099396 2.124719 2.216218 2.983361 1.108685 3.161329 2.876031 3.261369 4.637541 3.094934 6.907733 4.555144 7.745931 4.228456 3.077713 2.434876 2.991803 4.029780 0.000000 5.363694 3.882654 5.489809 2.119389 2.143613 2.234252 3.381283 1.102918 3.253485 2.890352 3.194941 4.668269 2.763174 6.829427 4.442995 7.403709 4.407392 2.423252 2.811182 3.923845 4.235266 1.782726 0.000000 6.411219 6.328371 5.275772 4.952880 2.143707 2.869243 2.197450 3.054635 1.108444 2.972331 4.288262 5.224549 5.057928 7.528905 7.402194 7.659785 7.669280 2.850961 3.928883 3.085755 2.447174 3.959956 3.570593 0.000000 6.107738 6.122560 4.528011 5.389629 2.142811 3.385793 2.226996 3.327360 1.103934 2.661439 4.041152 4.752714 5.091757 7.100029 7.383451 7.435806 7.612377 3.899764 4.253420 2.447787 2.764407 3.800716 4.175873 1.793880 0.000000 3.812057 4.443022 2.315748 4.118874 2.065061 4.421476 3.977230 3.479402 2.593243 1.099008 2.100506 2.461729 3.480667 4.766602 5.834739 5.116720 6.466809 4.878858 5.338058 4.215488 4.787156 3.813466 3.914869 2.987348 2.352828 0.000000 2.051728 4.152045 3.741462 5.623405 6.917578 9.053876 9.248549 7.560300 8.099880 5.640086 4.426030 3.277894 4.645152 1.102341 4.886686 2.196903 6.283827 9.461344 9.715886 9.351473 10.220926 7.404606 7.328415 8.415308 8.018570 5.701917 0.000000 2.121786 4.503921 2.428780 5.892097 6.260545 8.552188 8.453579 7.162082 7.234153 4.921839 4.006043 2.573380 4.759287 1.104362 5.642792 2.187217 6.862844 9.056613 9.265319 8.461810 9.387606 7.012850 7.181966 7.613980 6.933608 4.691650 1.810441 0.000000 3.943712 2.053158 5.816934 3.740458 6.305431 7.472073 8.302749 5.994474 7.793400 5.666490 4.384831 4.661495 3.266917 4.880094 1.102276 6.049622 2.196025 7.910816 7.706473 8.351125 9.356782 5.510172 5.503227 8.302896 8.169352 6.459897 4.447136 5.416571 0.000000 4.096983 2.122241 5.896865 2.423633 5.534327 6.484415 7.496248 5.078283 7.009225 5.098137 3.967107 4.635706 2.560071 5.315688 1.104299 6.168743 2.188255 6.711823 6.785545 7.758619 8.469538 4.863800 4.329408 7.345366 7.583169 6.020759 5.122752 6.023097 1.810448 0.000000 2.719520 5.207841 3.953547 5.654264 6.786687 8.965221 9.116402 7.616904 7.771702 5.552766 4.631761 3.614005 5.030206 2.183920 5.975066 1.103982 7.452482 9.107226 9.819869 9.488547 9.928167 7.831678 7.257704 7.745518 7.765909 5.466511 2.553100 3.104565 5.880273 5.776772 0.000000 3.444638 6.153842 4.089241 7.015481 7.710894 10.027427 9.974244 8.684174 8.588606 6.382578 5.534999 4.197957 6.171335 2.174071 7.049745 1.106360 8.484156 10.297337 10.872862 10.205592 10.795627 8.785784 8.500146 8.663129 8.364073 6.073379 2.536802 2.554611 6.794576 7.073689 1.791467 0.000000 2.798119 5.515267 2.788608 5.971027 6.178078 8.519130 8.370639 7.278706 6.931348 4.883045 4.283523 3.034408 5.178229 2.178237 6.625132 1.102583 7.965319 8.752333 9.430410 8.667739 9.133080 7.509664 7.167827 6.940693 6.702876 4.467535 3.106770 2.504626 6.648817 6.612678 1.796363 1.791069 0.000000 6.060374 3.443101 7.566216 4.137690 6.671808 6.999782 8.138422 5.805002 8.085158 6.538507 5.597936 6.401557 4.237853 7.222291 2.174108 8.343829 1.106267 7.408402 6.897254 8.156782 9.125423 5.201754 5.257806 8.643531 8.672991 7.535928 6.924941 7.694993 2.533069 2.559402 8.114901 9.186756 8.796198 0.000000 5.386646 2.713404 6.500433 3.997909 5.784218 6.319523 7.216139 5.069575 7.157197 5.594369 4.729562 5.480812 3.662766 6.538062 2.183403 7.818211 1.104008 6.959011 6.225965 7.045637 8.267103 4.241737 4.841851 7.884831 7.581771 6.511824 6.374768 6.778369 2.553922 3.104804 7.821322 8.656264 8.166518 1.790643 0.000000 5.523990 2.802255 6.622781 2.858226 5.020767 5.209570 6.367534 4.042426 6.383507 5.094175 4.406947 5.504978 3.104933 6.885021 2.180451 7.925085 1.103080 5.644347 5.138901 6.431784 7.341116 3.468763 3.538386 6.951681 7.034495 6.149080 6.865846 7.295857 3.107892 2.505417 7.750703 8.886781 8.162205 1.790319 1.797018 0.000000 0.5536134 0.2931895 0.2046739 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8782 LenP2D= 27976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.31D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.877865075069 -822.818441304376 0.059423770693 -823.113377141073 -0.294935836697 -823.100633953810 0.012743187263 -823.231329238694 -0.130695284884 -823.265604395485 -0.034275156790 -823.266751956973 -0.001147561488 -823.267304959296 -0.000553002323 -823.267322700487 -0.000017741191 -823.267490798569 -0.000168098082 -823.267488184283 0.000002614286 -823.267491460484 -0.000003276201 -823.267491470088 -0.000000009604 -823.267491489555 -0.000000019467 -823.267491493441 -0.000000003886 -823.267491493605 -0.000000000164 -823.267491493647 -0.000000000042 -823.267491493647 0.000000000000 -823.267491494 18 8.201733023738e+02 -4.482060690415e+03 1.560063526427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40154357e+00 -7.01617859e-02 -7.20312748e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 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 -0.003319247 -0.011597797 0.009908014 -0.004566748 0.001745065 -0.017576519 -0.006886050 0.064223205 -0.023305805 0.036666944 -0.026366342 0.051085809 0.016518551 0.003768618 0.000117665 0.006726252 -0.005466483 0.004624125 0.008794814 0.005501541 -0.006002512 -0.004808711 -0.007905567 0.006724729 -0.005508221 0.005498102 0.002624187 -0.003157446 0.011252271 -0.000491698 0.000383700 0.007663089 -0.000613281 0.007832132 -0.040243093 0.011441900 -0.028562425 0.013325895 -0.030299201 -0.002809546 -0.007179984 -0.003559243 -0.008982748 -0.000288729 -0.000199283 -0.001019709 0.008964964 0.004772531 0.007948752 -0.004450876 -0.000609685 -0.001910240 0.000750170 -0.000376417 -0.000316831 0.000118624 0.000091018 -0.002104336 -0.000141170 0.000021554 -0.000459218 0.000712679 -0.000414330 0.000554617 0.003333021 0.001979374 0.003421349 0.004344030 -0.012395900 -0.000101738 -0.001625972 -0.001986713 -0.001147932 -0.001807557 0.002827412 0.002897007 -0.012476259 0.001521198 -0.005708705 0.004687203 -0.001279576 -0.002852122 0.001049142 0.000265526 0.001884650 -0.006673852 0.002671205 0.000224183 -0.003062440 0.000179057 -0.000105265 -0.004691292 0.003085496 -0.007243923 0.000704389 -0.001077316 0.000819953 0.001247628 -0.001930457 -0.001944995 -0.006831049 0.000561639 -0.002421366 0.001315208 -0.004915590 0.001264618 0.000603615 0.002531084 0.064223205 0.012031614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.289130612620 -823.289147862899 -0.000017250279 -823.289147532828 0.000000330071 -823.289147946618 -0.000000413790 -823.289147959291 -0.000000012673 -823.289147964940 -0.000000005649 -823.289147965830 -0.000000000889 -823.289147965813 0.000000000017 -823.289147965833 -0.000000000020 -823.289147966 9 8.193725038786e+02 -4.435543042016e+03 1.537211605906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783143 -18.779090 -18.740301 -18.730289 -14.050093 -10.013654 -10.006760 -9.953847 -9.949708 -9.942062 -9.938513 -9.934501 -9.917221 -9.913854 -9.908148 -9.885390 -9.878853 -0.986846 -0.977791 -0.907161 -0.900156 -0.892438 -0.754349 -0.712508 -0.684705 -0.683893 -0.674229 -0.613725 -0.582399 -0.567885 -0.552681 -0.525579 -0.508542 -0.484942 -0.472549 -0.457738 -0.439662 -0.421706 -0.402526 -0.399623 -0.396252 -0.391447 -0.387788 -0.380427 -0.378625 -0.373898 -0.364263 -0.349329 -0.342014 -0.339116 -0.332858 -0.326865 -0.323916 -0.318939 -0.309229 -0.307041 -0.303968 -0.281161 -0.277439 -0.270344 -0.236395 -0.227620 -0.219471 -0.204634 -0.181024 -0.059729 -0.034163 0.047616 0.063430 0.068257 0.075084 0.081130 0.085466 0.089936 0.100604 0.106035 0.113109 0.117266 0.121188 0.126689 0.136590 0.151414 0.157674 0.162315 0.169483 0.170568 0.171646 0.176633 0.177040 0.184382 0.187851 0.194259 0.197689 0.205807 0.208312 0.210867 0.221177 0.223604 0.231889 0.238327 0.251558 0.255382 0.265690 0.266867 0.269618 0.278825 0.281625 0.285482 0.291287 0.293513 0.310065 0.314189 0.320645 0.322249 0.336618 0.337251 0.343663 0.369026 0.373348 0.373901 0.380300 0.387584 0.408782 0.409802 0.412468 0.421264 0.427862 0.437762 0.446125 0.451073 0.470374 0.483946 0.487658 0.508677 0.521639 0.539048 0.552496 0.572481 0.586562 0.616774 0.655571 0.689085 0.710501 0.719366 0.754147 0.780137 0.810445 0.831707 0.836498 0.854076 0.864789 0.869416 0.887032 0.891895 0.897380 0.917241 0.920264 0.930405 0.942354 0.958234 0.965840 0.979875 1.004098 1.010177 1.020322 1.033492 1.056242 1.068585 1.082495 1.087671 1.094976 1.097730 1.103014 1.111898 1.125524 1.132457 1.145219 1.191703 1.241107 1.245889 1.259785 1.273793 1.291770 1.298393 1.352416 1.392279 1.539911 1.694936 1.719745 1.764794 1.780753 22.328680 22.486068 22.499582 22.506175 22.555600 22.569439 22.601898 22.608213 22.624279 22.630117 22.653594 22.735317 31.508548 41.527531 41.538073 41.582848 41.589869 29.115596 29.115664 29.117035 29.117465 22.046266 15.956451 15.956807 15.954723 15.958278 15.959713 15.959754 15.957853 15.957640 15.957493 15.953240 15.956951 15.956890 2.444733 2.491456 2.740374 2.770791 1.907367 1.523286 1.622809 1.484019 1.535803 1.569466 1.637489 1.670173 1.583447 1.356447 1.500852 1.516013 1.503197 1.330346 1.224213 1.448792 1.261538 1.460649 1.442674 1.153983 1.377885 1.647887 1.278999 1.584802 1.857989 1.438808 1.523424 1.383139 1.460682 1.303855 1.278414 1.328065 1.337753 1.444838 1.369329 1.185635 1.697717 1.587116 2.055420 2.330534 2.393898 2.397694 2.344973 1.899657 1.911256 2.302125 2.063882 1.592857 1.489934 1.583350 1.621531 1.827520 1.307195 1.298945 1.140825 1.219573 1.117526 1.270951 1.194914 1.378725 1.168823 1.664922 1.329509 1.100566 0.974520 1.132089 1.175013 1.268894 1.383596 1.355680 1.268031 1.359278 1.667787 1.339382 1.607583 2.033352 1.549527 1.495911 1.640310 1.688790 1.572565 1.252335 1.324974 1.470937 1.769534 1.435734 1.533913 1.497139 1.698945 1.925013 1.808279 1.346348 2.003160 2.017811 1.753703 1.571771 1.507280 1.607206 1.878052 1.748469 1.731072 1.979327 2.548218 2.395175 2.112606 2.002930 2.176613 2.396092 2.383117 2.549004 2.783603 1.858379 1.958498 2.507006 1.941265 2.155580 2.757347 1.833021 2.341578 2.325625 2.594427 2.390302 2.623342 2.469611 2.565105 2.706235 2.660133 2.781094 2.648598 2.949065 2.890646 2.797829 2.926576 2.820565 2.904465 2.829535 2.765369 2.905063 2.916770 2.657486 3.002714 2.910097 2.868313 2.883136 2.742625 2.613807 2.663725 2.671842 2.655940 2.600527 2.662196 2.584598 2.608693 2.694412 2.677758 2.692826 2.720331 3.081787 2.853938 2.990818 2.936787 2.763656 3.151629 2.871044 2.757126 3.913306 5.050429 5.057453 5.388240 5.366997 57.408152 57.412021 57.407195 57.406523 57.409369 57.399375 57.392709 57.394881 57.382175 57.381078 57.371916 57.393671 80.071118 105.849890 105.849224 105.839924 105.840612 8.193725038786D+02 PT3156.400S 2018-04-23T03:49:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 -0.256500 -0.234167 -0.274503 -0.275349 -0.105302 -0.481867 -0.464018 -0.364254 -0.365886 -0.178379 -0.018466 0.213254 0.221414 -0.257155 -0.252276 -0.692949 -0.690884 0.235115 0.234437 0.236202 0.234493 0.231186 0.301526 0.234698 0.241542 0.264792 0.211480 0.222805 0.215061 0.220935 0.226067 0.214911 0.258648 0.217186 0.226801 0.249403 0.00000 -10.01365 -10.00676 -9.95385 -9.94971 -9.94206 -9.93851 -9.93450 -9.91722 -9.91385 -9.90815 -9.88539 -9.87885 -0.98685 -0.97779 -0.90716 -0.90016 -0.89244 -0.75435 -0.71251 -0.68471 -0.68389 -0.67423 -0.61373 -0.58240 -0.56788 -0.55268 -0.52558 -0.50854 -0.48494 -0.47255 -0.45774 -0.43966 -0.42171 -0.40253 -0.39962 -0.39625 -0.39145 -0.38779 -0.38043 -0.37863 -0.37390 -0.36426 -0.34933 -0.34201 -0.33912 -0.33286 -0.32686 -0.32392 -0.31894 -0.30923 -0.30704 -0.30397 -0.28116 -0.27744 -0.27034 -0.23639 -0.22762 -0.21947 -0.20463 -0.18102 -0.05973 -0.03416 0.04762 0.06343 0.06826 0.07508 0.08113 0.08547 0.08994 0.10060 0.10603 0.11311 0.11727 0.12119 0.12669 0.13659 0.15141 0.15767 0.16232 0.16948 0.17057 0.17165 0.17663 0.17704 0.18438 0.18785 0.19426 0.19769 0.20581 0.20831 0.21087 0.22118 0.22360 0.23189 0.23833 0.25156 0.25538 0.26569 0.26687 0.26962 0.27882 0.28162 0.28548 0.29129 0.29351 0.31007 0.31419 0.32064 0.32225 0.33662 0.33725 0.34366 0.36903 0.37335 0.37390 0.38030 0.38758 0.40878 0.40980 0.41247 0.42126 0.42786 0.43776 0.44613 0.45107 0.47037 0.48395 0.48766 0.50868 0.52164 0.53905 0.55250 0.57248 0.58656 0.61677 0.65557 0.68908 0.71050 0.71937 0.75415 0.78014 0.81044 0.83171 0.83650 0.85408 0.86479 0.86942 0.88703 0.89190 0.89738 0.91724 0.92026 0.93041 0.94235 0.95823 0.96584 0.97987 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85927 0.95128 0.90155 0.96713 1.20193 1.24464 0.15794 0.39223 0.45953 1.13242 0.85925 0.95330 0.89994 1.22090 1.00391 1.18563 0.39956 0.19797 0.39328 1.13251 0.85920 0.96994 0.86076 1.29327 1.03888 1.05063 0.45757 0.25754 0.38086 1.13251 0.85919 0.96864 0.87634 1.05589 1.27108 1.05464 0.35449 0.42157 0.30630 1.15921 0.83105 0.82746 0.67688 0.97192 0.94594 1.15068 0.06236 0.07521 0.38775 1.17428 0.81424 0.72346 0.63864 0.87283 0.86837 0.92290 0.12276 0.11169 0.20971 1.17429 0.81426 0.72479 0.63206 0.88178 0.86166 0.92028 0.12726 0.10287 0.20567 1.17432 0.81423 0.73433 0.65033 0.84950 0.81431 0.97227 0.05962 0.07903 0.23834 1.17435 0.81423 0.73706 0.63107 0.83309 0.83977 0.95445 0.06108 0.10074 0.22501 1.17440 0.81400 0.76588 0.47594 0.85918 0.98099 0.74347 0.00633 0.16044 0.19514 1.17415 0.81404 0.73319 0.44759 0.87778 0.87073 0.91413 -0.01236 -0.10401 0.24804 1.17461 0.81383 0.80030 0.25796 0.86142 0.82972 0.75646 0.05575 0.08595 0.16765 1.17460 0.81378 0.79798 0.28979 0.76472 0.89247 0.78998 0.11847 0.05633 0.10289 1.17444 0.81420 0.75068 0.60017 0.71224 0.92389 0.93752 0.07173 0.14570 0.12604 1.17444 0.81422 0.75077 0.60089 0.93663 0.67694 0.96225 0.14107 0.04101 0.15618 1.17424 0.81439 0.72802 0.67333 0.91897 0.91087 0.88581 0.21087 0.19841 0.15646 1.17424 0.81439 0.72827 0.67260 0.89358 0.90296 0.91818 0.17337 0.18386 0.20764 0.51394 0.25850 0.51348 0.25178 0.51352 0.25815 0.51302 0.25439 0.51227 0.26025 0.50446 0.18783 0.51346 0.25331 0.51450 0.24460 0.50821 0.22598 0.51673 0.26719 0.51041 0.25982 0.51636 0.26311 0.51032 0.25985 0.50886 0.26654 0.50785 0.28237 0.50828 0.23987 0.50771 0.27942 0.50889 0.26539 0.50902 0.24990 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 -0.267917 -0.246153 -0.301161 -0.300638 -0.088451 -0.458880 -0.444923 -0.386273 -0.370843 -0.175782 0.036715 0.196343 0.198993 -0.256618 -0.254388 -0.671385 -0.669086 0.227555 0.234740 0.228327 0.232586 0.227483 0.307709 0.233231 0.240902 0.265809 0.216084 0.229769 0.220527 0.229825 0.224601 0.209780 0.251853 0.212867 0.225721 0.241080 0.00000 1.37561383e+00 -1.06828987e-01 -9.89529121e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4965 -0.2715 -0.2515 3.5160 -77.8179 -95.3515 -106.3880 8.8411 -2.6160 6.0937 15.3679 -2.1657 -13.2022 8.8411 -2.6160 6.0937 1.0990 18.3369 29.0415 9.2040 35.0361 9.9603 4.5645 22.9549 10.0036 -1.5143 -3974.3773 -2172.5516 -335.5074 -60.4326 12.2613 47.0991 -28.2171 -21.5458 -59.1239 -1096.1411 -792.2676 -463.1556 -8.5891 -21.1189 -11.4733 0 -823.289148 6.423E-9 2.553E-5 11.4256804,-1.6101666,-9.8155138,6.5731778,-1.9449265,4.5305408 C01 [X(C12H19N1O4)] 1.3756138 -0.106829 -0.0989529 @ -0.000010988 0.000021182 0.000004474 0.000015481 -0.000001266 0.000030928 0.000001362 -0.000003669 -0.000024753 0.000035733 -0.000020398 0.000066856 0.000025780 -0.000108945 -0.000025899 0.000030222 -0.000050039 0.000014203 -0.000000284 0.000041922 -0.000031609 -0.000069231 0.000015034 -0.000019709 0.000006481 0.000037181 0.000054753 -0.000035993 0.000018439 0.000027301 -0.000019316 0.000020550 -0.000025717 0.000042234 -0.000031513 0.000059335 -0.000037814 0.000023776 -0.000112432 -0.000013797 -0.000009832 -0.000012466 0.000008787 -0.000001419 0.000006702 0.000008407 -0.000000795 -0.000002544 0.000017317 -0.000001470 0.000010522 -0.000017944 0.000019923 -0.000012197 0.000008812 0.000008404 -0.000003942 -0.000015811 -0.000003481 0.000016128 0.000012832 -0.000001945 0.000003067 0.000012428 0.000018286 0.000010402 0.000014708 0.000006220 0.000013943 -0.000021085 -0.000003878 -0.000033420 0.000007880 0.000011672 -0.000033450 0.000000901 0.000011519 -0.000000894 0.000003305 -0.000006704 -0.000000059 0.000003445 0.000003474 0.000005033 -0.000001669 0.000001246 0.000002120 0.000009344 0.000002412 0.000003914 -0.000003468 0.000001001 -0.000005511 -0.000003127 -0.000004620 0.000000110 -0.000001912 -0.000006793 -0.000009813 -0.000000535 0.000000203 0.000005669 -0.000005015 -0.000006250 0.000010315 -0.000007471 0.000000571 0.000008642 222.1326999999999 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:36OOO1O1NCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s10;s1s3s11;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000294330 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:36OOO1O1NCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s10;s1s3s11;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20872.inp" -scrdir="/scratch/" chk=000294330-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 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 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 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 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| 0.000182 0.000048 0.093923 0.028759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.150265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.6698422943 208 484 208 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:36OOO1O1NCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s10;s1s3s11;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.775234 0.000000 2.333327 4.137092 0.000000 3.846873 2.330092 4.810293 0.000000 4.884454 4.310980 4.113427 3.288523 0.000000 7.033868 5.743786 6.487288 4.322953 2.398513 0.000000 7.237860 6.401751 6.186419 5.264000 2.386269 1.550959 0.000000 5.562715 4.209295 5.266036 2.924947 1.491537 1.547595 2.444842 0.000000 6.095519 5.786552 4.890778 4.703761 1.493839 2.416178 1.542271 2.463152 0.000000 3.625723 3.626135 2.792918 3.100172 1.356018 3.729623 3.651077 2.554992 2.482553 0.000000 2.400336 2.390894 2.438631 2.444605 2.519316 4.649293 4.869399 3.208908 3.844526 1.401154 0.000000 1.400005 2.961801 1.266303 3.670308 3.740650 6.023568 6.029172 4.641030 4.837993 2.411289 1.480583 0.000000 2.816905 1.397910 3.760317 1.266871 3.160486 4.707349 5.362619 3.172198 4.641075 2.548450 1.478388 2.584769 0.000000 1.490523 4.097153 2.737093 5.319954 6.167454 8.412507 8.477280 6.975269 7.246620 4.841746 3.770264 2.450855 4.303602 0.000000 3.906416 1.490934 5.576997 2.747366 5.421319 6.441241 7.351996 4.988895 6.912232 4.935737 3.764213 4.367186 2.456091 5.099286 0.000000 2.490480 5.225886 3.276265 5.941979 6.664097 8.956187 8.956317 7.610154 7.587634 5.351087 4.487330 3.219619 5.124458 1.532571 6.179211 0.000000 5.218219 2.488567 6.552198 3.323247 5.646362 6.143853 7.186621 4.866093 7.070165 5.479765 4.564695 5.415716 3.265693 6.453959 1.532447 7.599130 0.000000 7.425613 6.245892 6.993265 4.478625 2.922184 1.105380 2.191935 2.187559 2.827327 4.207213 5.108083 6.487336 5.089311 8.813481 6.845071 9.209189 6.626853 0.000000 7.743733 6.132045 7.295347 4.858543 3.323572 1.102468 2.224665 2.209427 3.394091 4.598517 5.386504 6.785703 5.268215 9.146955 6.673775 9.805091 6.121669 1.784591 0.000000 7.410556 6.472934 6.249638 5.697506 2.831780 2.195969 1.105252 2.857053 2.184724 3.939548 5.086587 6.167817 5.617041 8.604423 7.459148 9.224676 7.184201 3.091518 2.472620 0.000000 8.201513 7.462775 7.058936 6.182952 3.345333 2.226105 1.102669 3.418099 2.209533 4.584381 5.858020 6.977000 6.371962 9.410821 8.385952 9.786622 8.205877 2.464754 2.741520 1.789869 0.000000 5.509090 3.803071 5.291911 3.099395 2.124718 2.216218 2.983360 1.108685 3.161328 2.876031 3.261369 4.637542 3.094934 6.907732 4.555144 7.745931 4.228457 3.077713 2.434876 2.991803 4.029780 0.000000 5.363694 3.882654 5.489808 2.119389 2.143614 2.234251 3.381282 1.102917 3.253485 2.890353 3.194941 4.668269 2.763174 6.829426 4.442995 7.403709 4.407392 2.423252 2.811182 3.923845 4.235267 1.782725 0.000000 6.411219 6.328371 5.275771 4.952880 2.143708 2.869243 2.197450 3.054635 1.108444 2.972332 4.288262 5.224549 5.057928 7.528904 7.402194 7.659785 7.669280 2.850961 3.928882 3.085755 2.447174 3.959956 3.570593 0.000000 6.107738 6.122561 4.528011 5.389629 2.142811 3.385793 2.226996 3.327361 1.103934 2.661439 4.041152 4.752714 5.091757 7.100029 7.383451 7.435806 7.612377 3.899764 4.253420 2.447788 2.764407 3.800717 4.175873 1.793879 0.000000 3.812056 4.443022 2.315747 4.118874 2.065061 4.421475 3.977230 3.479402 2.593243 1.099007 2.100506 2.461729 3.480666 4.766602 5.834738 5.116720 6.466809 4.878857 5.338057 4.215488 4.787156 3.813465 3.914869 2.987348 2.352829 0.000000 2.051728 4.152045 3.741462 5.623405 6.917577 9.053876 9.248549 7.560300 8.099879 5.640085 4.426030 3.277894 4.645152 1.102340 4.886686 2.196902 6.283826 9.461343 9.715885 9.351472 10.220926 7.404606 7.328415 8.415308 8.018570 5.701917 0.000000 2.121786 4.503921 2.428780 5.892097 6.260545 8.552188 8.453578 7.162083 7.234153 4.921838 4.006043 2.573380 4.759287 1.104362 5.642792 2.187217 6.862844 9.056613 9.265318 8.461809 9.387606 7.012850 7.181966 7.613980 6.933608 4.691650 1.810441 0.000000 3.943712 2.053157 5.816935 3.740458 6.305431 7.472072 8.302748 5.994474 7.793400 5.666489 4.384830 4.661495 3.266917 4.880094 1.102276 6.049622 2.196024 7.910816 7.706472 8.351124 9.356782 5.510172 5.503227 8.302896 8.169352 6.459896 4.447136 5.416572 0.000000 4.096984 2.122240 5.896864 2.423632 5.534327 6.484414 7.496247 5.078282 7.009224 5.098137 3.967106 4.635706 2.560071 5.315687 1.104299 6.168743 2.188254 6.711822 6.785544 7.758618 8.469538 4.863800 4.329408 7.345365 7.583169 6.020758 5.122752 6.023098 1.810448 0.000000 2.719520 5.207841 3.953547 5.654264 6.786686 8.965220 9.116402 7.616904 7.771702 5.552765 4.631761 3.614005 5.030206 2.183920 5.975065 1.103982 7.452482 9.107225 9.819869 9.488546 9.928167 7.831678 7.257704 7.745517 7.765909 5.466510 2.553100 3.104565 5.880273 5.776772 0.000000 3.444638 6.153842 4.089241 7.015481 7.710894 10.027427 9.974244 8.684174 8.588605 6.382578 5.534999 4.197957 6.171336 2.174072 7.049744 1.106360 8.484156 10.297337 10.872861 10.205591 10.795628 8.785784 8.500146 8.663129 8.364073 6.073378 2.536802 2.554611 6.794576 7.073689 1.791468 0.000000 2.798119 5.515268 2.788608 5.971027 6.178078 8.519130 8.370638 7.278707 6.931348 4.883045 4.283524 3.034408 5.178230 2.178237 6.625132 1.102584 7.965319 8.752332 9.430410 8.667738 9.133081 7.509664 7.167827 6.940693 6.702876 4.467534 3.106770 2.504626 6.648818 6.612678 1.796363 1.791069 0.000000 6.060374 3.443101 7.566216 4.137690 6.671808 6.999782 8.138422 5.805003 8.085158 6.538506 5.597935 6.401557 4.237852 7.222290 2.174109 8.343829 1.106267 7.408402 6.897254 8.156782 9.125424 5.201754 5.257806 8.643531 8.672991 7.535927 6.924941 7.694992 2.533068 2.559403 8.114901 9.186755 8.796198 0.000000 5.386646 2.713404 6.500433 3.997908 5.784218 6.319522 7.216138 5.069575 7.157196 5.594369 4.729561 5.480812 3.662765 6.538061 2.183404 7.818210 1.104009 6.959011 6.225965 7.045637 8.267103 4.241736 4.841850 7.884831 7.581771 6.511823 6.374768 6.778369 2.553922 3.104804 7.821322 8.656264 8.166518 1.790643 0.000000 5.523990 2.802255 6.622781 2.858226 5.020766 5.209569 6.367533 4.042426 6.383506 5.094175 4.406947 5.504978 3.104933 6.885020 2.180452 7.925085 1.103080 5.644347 5.138900 6.431783 7.341116 3.468763 3.538385 6.951681 7.034495 6.149079 6.865846 7.295857 3.107892 2.505417 7.750703 8.886781 8.162206 1.790320 1.797018 0.000000 C12H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:16,17,14,15,6,7,8,9,10,11,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:36OOO1O1NCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s10;s1s3s11;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5536135 0.2931895 0.2046739 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= 9870 NPrTT= 49869 LenC2= 8782 LenP2D= 27976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.31D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -822.902940786701 -822.754880558865 0.148060227837 -823.093179757558 -0.338299198694 -823.103171191020 -0.009991433461 -823.232544613956 -0.129373422936 -823.286756467330 -0.054211853374 -823.288187136541 -0.001430669211 -823.289002137141 -0.000815000600 -823.289035832017 -0.000033694876 -823.289040666623 -0.000004834606 -823.289082086086 -0.000041419463 -823.289081758761 0.000000327325 -823.289082357337 -0.000000598577 -823.289082422067 -0.000000064730 -823.289082469164 -0.000000047096 -823.289082470376 -0.000000001212 -823.289082470619 -0.000000000243 -823.289082470622 -0.000000000003 -823.289082470612 0.000000000010 -823.289082471 19 8.193727281403e+02 -4.435543502027e+03 1.537211849122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812848. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 3.78D+02 1.37D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 1.36D+02 3.05D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 2.84D-01 3.94D-02. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 8.02D-05 4.69D-04. 57 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 5.52D-09 7.03D-06. 4 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 6.00D-13 7.66D-08. 1 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 2.30D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.930 8.672 163.512 -5.254 4.389 106.476 342.501 26.010 270.815 -27.407 27.274 195.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2127.100S 2018-04-23T03:58:34.000+02:00 -18.78315 -18.77909 -18.74030 -18.73029 -14.05009 -10.01365 -10.00675 -9.95384 -9.94970 -9.94206 -9.93851 -9.93450 -9.91721 -9.91385 -9.90813 -9.88539 -9.87886 -0.98684 -0.97779 -0.90716 -0.90015 -0.89243 -0.75434 -0.71250 -0.68470 -0.68389 -0.67423 -0.61373 -0.58240 -0.56788 -0.55268 -0.52558 -0.50854 -0.48494 -0.47255 -0.45774 -0.43966 -0.42170 -0.40253 -0.39962 -0.39625 -0.39145 -0.38779 -0.38043 -0.37862 -0.37390 -0.36426 -0.34933 -0.34201 -0.33911 -0.33286 -0.32686 -0.32392 -0.31894 -0.30923 -0.30704 -0.30397 -0.28116 -0.27744 -0.27034 -0.23640 -0.22762 -0.21947 -0.20463 -0.18102 -0.05972 -0.03416 0.04762 0.06343 0.06826 0.07508 0.08113 0.08547 0.08993 0.10059 0.10603 0.11311 0.11727 0.12119 0.12669 0.13660 0.15141 0.15767 0.16232 0.16948 0.17058 0.17164 0.17664 0.17704 0.18438 0.18785 0.19426 0.19769 0.20581 0.20832 0.21087 0.22118 0.22360 0.23190 0.23835 0.25155 0.25538 0.26570 0.26686 0.26962 0.27882 0.28163 0.28549 0.29129 0.29352 0.31007 0.31417 0.32066 0.32226 0.33662 0.33726 0.34369 0.36904 0.37337 0.37391 0.38032 0.38758 0.40880 0.40981 0.41247 0.42125 0.42785 0.43776 0.44614 0.45108 0.47038 0.48394 0.48767 0.50869 0.52166 0.53908 0.55249 0.57246 0.58659 0.61676 0.65560 0.68909 0.71051 0.71937 0.75415 0.78015 0.81045 0.83170 0.83651 0.85411 0.86480 0.86941 0.88706 0.89190 0.89737 0.91725 0.92027 0.93040 0.94235 0.95824 0.96585 0.97987 1.00411 1.01018 1.02032 1.03350 1.05625 1.06860 1.08249 1.08767 1.09498 1.09773 1.10302 1.11190 1.12553 1.13246 1.14522 1.19170 1.24113 1.24589 1.25976 1.27380 1.29177 1.29840 1.35243 1.39229 1.53992 1.69494 1.71974 1.76479 1.78076 22.32869 22.48607 22.49958 22.50617 22.55561 22.56944 22.60190 22.60822 22.62428 22.63011 22.65360 22.73533 31.50855 41.52753 41.53808 41.58285 41.58987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 -0.267902 -0.246095 -0.301164 -0.300614 -0.088411 -0.458929 -0.444946 -0.386340 -0.370712 -0.175800 0.036811 0.196342 0.198896 -0.256697 -0.254472 -0.671369 -0.669091 0.227582 0.234752 0.228309 0.232574 0.227479 0.307702 0.233169 0.240878 0.265830 0.216123 0.229764 0.220534 0.229866 0.224604 0.209786 0.251850 0.212874 0.225731 0.241084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.267902 -0.246095 -0.301164 -0.300614 -0.088411 0.003406 0.015938 0.148842 0.103335 0.090030 0.036811 0.196342 0.198896 0.189189 0.195928 0.014871 0.010597 0.00000 -1.36486448e+00 1.97646614e-01 -1.07782835e-01 2.16929868e+02 8.67204066e+00 1.63511990e+02 -5.25355243e+00 4.38945643e+00 1.06475939e+02 -9.9977 -5.6594 -3.0932 -0.0005 -0.0002 0.0002 28.8464 34.8562 46.4269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5157 34.6437 46.4251 52.9422 69.0648 71.7235 82.3217 97.8142 140.7499 150.3648 167.2047 206.3460 218.9816 229.6938 237.9111 259.0866 284.9030 311.1495 320.8484 331.3530 403.3986 434.8212 442.7165 508.4697 568.6585 600.3930 634.3710 685.5777 707.4016 741.1312 760.9124 778.4681 811.7642 816.9100 833.5569 856.1132 865.1056 869.5642 914.6690 923.5973 955.0446 977.5282 996.6385 1017.1066 1035.7605 1062.7248 1094.4970 1095.2522 1108.7575 1121.3846 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2.4980 2.0373 1.1181 1.1192 1.0449 1.0444 1.0894 1.0876 1.0797 1.0651 1.0519 1.0982 8.4186 7.7524 7.4916 1.0641 1.0662 1.0358 1.0361 1.0658 1.0620 1.0589 1.0588 1.0979 1.0986 1.1006 1.0979 1.0975 1.1033 1.1032 1.1054 1.0889 1.1059 1.1049 0.0015 0.0025 0.0040 0.0052 0.0092 0.0127 0.0141 0.0217 0.0455 0.0464 0.0643 0.0435 0.0415 0.0659 0.0631 0.0852 0.2161 0.1780 0.1962 0.2272 0.4131 0.3881 0.5722 0.7066 0.3580 1.0985 1.1876 1.4011 1.9982 0.9888 1.2485 0.7523 0.5445 0.6021 1.1190 0.9839 0.8409 1.4248 1.0663 0.7686 0.7752 1.0944 1.5345 1.8265 3.2027 1.3206 1.5125 1.4980 1.1768 2.7901 2.1746 1.3292 1.4071 1.3431 1.2117 1.1608 1.5281 1.9093 1.0785 1.0757 1.3506 1.2601 1.4240 1.5345 1.4334 1.4565 1.4044 1.4022 2.8502 2.4081 1.3887 1.3935 1.3144 1.3169 1.3838 1.3900 1.4017 1.3847 1.3686 1.4470 12.1923 11.3199 11.8487 5.5498 5.5706 5.4518 5.4573 5.7029 5.6849 5.7065 5.7078 6.0456 6.0549 6.1623 6.1515 6.1503 6.1964 6.2054 6.2414 6.1872 6.3176 6.3204 0.8109 1.6823 0.4094 3.3740 0.2432 0.9515 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