Gaussian 09 GINC-KIMIK2069 CBGUSER 000201761 EM64L-G09RevD.01 8-Nov-2017 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 230.15469999999988 0 1 AuxInfo=1/0/N:9,10,16,5,6,18,17,15,14,8,12,11,7,13,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OO1O1NCCC3CCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;;s11;s1s3s11;s11;s12;s12;s14;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17497.inp" -scrdir="/scratch/" chk=000201761.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 000201761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 16 17 17 18 8 13 7 13 5 6 7 9 19 20 10 21 22 8 23 24 25 26 27 28 29 30 12 13 14 15 16 17 31 18 32 33 34 35 18 36 37 1.4446 1.389 1.2232 1.2098 1.4926 1.4863 1.3924 1.5269 1.1193 1.1114 1.5263 1.1127 1.1144 1.5315 1.1082 1.1051 1.095 1.0984 1.0963 1.0963 1.1052 1.0949 1.4087 1.4787 1.4065 1.4097 1.4862 1.3918 1.0915 1.3921 1.089 1.1009 1.1127 1.0968 1.4029 1.0877 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 5 5 6 4 4 4 9 9 19 4 4 4 10 10 21 2 2 4 1 1 1 7 7 23 5 5 5 25 25 26 6 6 6 28 28 29 12 12 13 11 11 15 1 1 3 11 11 17 12 12 18 12 12 12 33 33 34 14 14 18 15 15 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 13 6 7 7 9 19 20 19 20 20 10 21 22 21 22 22 4 8 8 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 15 16 16 3 11 11 17 31 31 18 32 32 33 34 35 34 35 35 18 36 36 17 37 37 117.0774 116.706 118.5889 123.6371 110.9261 108.7215 109.3608 109.8579 110.9072 106.9612 111.9559 109.39 108.5123 110.694 110.2315 105.8509 120.6759 121.1796 118.0687 107.9779 102.5514 109.4822 110.472 114.7776 110.8285 112.3924 111.2265 110.7565 107.2442 107.7079 107.2802 111.9914 112.2724 111.4523 105.9773 107.6199 107.1994 121.9129 120.729 117.3487 118.3273 121.8684 119.7806 120.6786 109.4369 129.8395 120.0933 119.6161 120.2904 120.7663 119.3095 119.9242 111.3481 113.2024 113.1584 105.3918 107.2294 105.9779 119.6281 120.273 120.0988 120.452 119.9067 119.6411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 4 4 4 13 13 14 14 12 12 14 14 12 12 13 13 11 11 16 16 11 11 11 15 15 15 11 11 31 31 12 12 32 32 14 14 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 23 24 3 11 9 19 20 9 19 20 10 21 22 10 21 22 2 8 2 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 23 24 1 23 24 15 16 15 16 1 3 1 3 17 31 17 31 18 32 18 32 33 34 35 33 34 35 18 36 18 36 17 37 17 37 15 37 15 37 -83.794 159.5298 41.809 -6.4939 175.7155 82.6553 -156.4418 -39.982 -108.7253 12.1776 128.6374 92.0922 -144.828 -29.7907 -75.8961 47.1837 162.221 2.3514 179.2223 170.128 -13.0012 -60.9471 59.3169 178.5252 178.8235 -60.9125 58.2958 60.7895 -178.9465 -59.7382 -63.6747 55.416 175.6984 173.9862 -66.9232 53.3593 57.2174 176.3081 -63.4095 -33.4255 77.9829 -155.8351 149.7201 -98.8714 27.3105 -179.3529 -1.1307 -0.5 177.7222 -59.3794 123.0954 121.7308 -55.7944 0.7024 -179.1316 179.6061 -0.2278 -0.0669 179.9638 -178.3274 1.7033 -84.158 34.3699 154.9731 94.039 -147.4331 -26.8299 -0.3272 179.7935 179.5057 -0.3736 0.4372 -179.7197 -179.5937 0.2494 -0.238 179.9186 179.6415 -0.2019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54391 LenC2= 9532 LenP2D= 30540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.17D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00351 0.00416 0.00429 0.00502 0.00639 0.00723 0.00925 0.01009 0.01605 0.01835 0.02048 0.02065 0.02097 0.02118 0.02128 0.02148 0.02291 0.02455 0.03298 0.03571 0.04154 0.04442 0.05322 0.05381 0.05509 0.05606 0.05642 0.05694 0.06147 0.06920 0.07231 0.07345 0.07408 0.09412 0.09477 0.11609 0.12774 0.13040 0.13938 0.15349 0.15866 0.15906 0.15987 0.15998 0.16000 0.16002 0.16005 0.16035 0.16052 0.16071 0.16256 0.16414 0.21942 0.21958 0.22097 0.22522 0.23059 0.23847 0.24418 0.24707 0.24992 0.25020 0.25300 0.26649 0.27394 0.29651 0.29750 0.30557 0.31797 0.32168 0.32297 0.32436 0.32460 0.32769 0.32922 0.33036 0.33204 0.33514 0.33584 0.33775 0.33842 0.34015 0.34073 0.34156 0.34227 0.34286 0.34543 0.34647 0.34832 0.34910 0.35146 0.37224 0.38894 0.41224 0.41277 0.43651 0.44999 0.45979 0.46613 0.47829 0.50494 0.62527 0.80706 0.97125 RFO step: Lambda=-3.88875309D-07. 1 2 3 0.00204662 0.00000239 0.00000000 0.00000183 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.77937 2.65567 2.40188 2.37880 2.80661 2.80407 2.61433 2.91559 2.08400 2.09069 2.92131 2.08713 2.08990 2.92956 2.08415 2.08170 2.08971 2.08505 2.08905 2.08776 2.08719 2.08926 2.70732 2.81558 2.68964 2.68462 2.86871 2.65694 2.06936 2.66658 2.07169 2.08610 2.08847 2.08645 2.67297 2.06928 2.07118 2.00016 2.04930 2.06260 2.16678 1.96173 1.87523 1.88483 1.91715 1.93204 1.89057 1.96683 1.91791 1.87408 1.93017 1.92158 1.84876 2.14075 2.10326 2.03877 1.91145 1.82552 1.90657 1.92405 1.96242 1.92877 1.94824 1.92333 1.92416 1.89357 1.88431 1.88869 1.93312 1.93853 1.92765 1.87821 1.88560 1.89910 2.17091 2.10256 2.00903 2.04419 2.16648 2.07213 2.12131 1.97579 2.18530 2.11332 2.06029 2.10956 2.13401 2.06561 2.08355 1.95605 1.93581 1.92258 1.84948 1.90744 1.89005 2.07830 2.09984 2.10503 2.09360 2.09111 2.09841 -1.35856 2.86275 0.79774 -0.18352 2.99867 1.56742 -2.60469 -0.56882 -1.67177 0.43930 2.47517 1.54499 -2.57707 -0.57397 -1.49262 0.66850 2.67160 0.01044 3.12143 3.04732 -0.12487 -1.02728 1.07804 -3.12147 -3.11410 -1.00878 1.07489 1.08205 -3.09581 -1.01214 -1.05900 1.02713 3.13589 3.06986 -1.12720 0.98157 1.03275 3.11887 -1.05555 -0.38883 1.61062 -2.51187 2.78267 -1.50107 0.65963 -3.11785 -0.00646 -0.01799 3.09341 -0.49082 2.69312 2.69049 -0.40876 0.02966 -3.10670 3.13323 -0.00314 -0.00575 3.12946 -3.11883 0.01637 -0.74169 1.32151 -2.86938 2.36925 -1.85073 0.24156 -0.01672 3.13063 3.11949 -0.01634 0.01847 -3.13566 -3.11667 0.01239 -0.00701 -3.13601 3.12881 -0.00020 -0.00002 0.00004 0.00012 -0.00009 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00005 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00009 -0.00002 0.00010 -0.00008 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00013 -0.00002 -0.00011 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00011 -0.00002 -0.00009 -0.00002 0.00007 -0.00005 -0.00010 0.00010 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00003 -0.00005 0.00002 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00008 0.00010 0.00007 -0.00001 -0.00003 0.00004 0.00002 -0.00005 -0.00002 0.00005 0.00000 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00003 0.00002 0.00001 0.00002 0.00008 0.00007 0.00006 0.00003 0.00001 0.00005 0.00001 0.00006 0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00007 0.00004 0.00008 -0.00011 0.00002 0.00001 -0.00007 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00000 -0.00002 0.00006 0.00018 0.00003 -0.00023 -0.00009 0.00010 0.00003 0.00017 -0.00020 0.00001 0.00000 -0.00007 0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00002 -0.00004 0.00014 -0.00005 -0.00009 -0.00002 0.00010 -0.00009 0.00004 0.00013 -0.00017 0.00007 -0.00009 0.00001 0.00005 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00013 0.00010 0.00011 -0.00004 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00090 -0.00111 -0.00119 -0.00052 -0.00045 0.00066 0.00069 0.00070 0.00081 0.00084 0.00084 -0.00045 -0.00048 -0.00045 -0.00063 -0.00065 -0.00062 0.00052 -0.00039 0.00069 -0.00022 -0.00019 -0.00019 -0.00023 -0.00023 -0.00023 -0.00027 -0.00027 -0.00027 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0.00002 0.00022 0.00029 0.00033 0.00011 0.00018 0.00022 -0.00056 -0.00044 -0.00054 -0.00013 -0.00001 -0.00011 -0.00024 -0.00012 -0.00022 -0.00307 -0.00286 -0.00302 0.00033 0.00055 0.00039 -0.00006 -0.00014 -0.00020 -0.00028 0.00007 0.00100 0.00019 0.00113 0.00021 0.00009 0.00009 -0.00002 0.00013 0.00008 0.00020 0.00016 -0.00313 -0.00317 -0.00319 -0.00321 -0.00325 -0.00327 -0.00013 -0.00005 -0.00001 0.00006 -0.00005 -0.00014 -0.00001 -0.00009 0.00005 0.00014 -0.00002 0.00006 2.77934 2.65581 2.40199 2.37880 2.80665 2.80396 2.61434 2.91563 2.08394 2.09070 2.92131 2.08714 2.08991 2.92950 2.08418 2.08170 2.08971 2.08505 2.08905 2.08776 2.08718 2.08926 2.70741 2.81566 2.68965 2.68462 2.86879 2.65699 2.06933 2.66661 2.07168 2.08605 2.08831 2.08649 2.67294 2.06929 2.07118 1.99977 2.04925 2.06284 2.16654 1.96176 1.87494 1.88496 1.91722 1.93206 1.89061 1.96665 1.91776 1.87432 1.93003 1.92177 1.84882 2.14106 2.10315 2.03847 1.91157 1.82567 1.90653 1.92399 1.96227 1.92876 1.94828 1.92343 1.92401 1.89355 1.88427 1.88875 1.93318 1.93839 1.92754 1.87834 1.88561 1.89915 2.17110 2.10254 2.00885 2.04416 2.16657 2.07207 2.12099 1.97604 2.18533 2.11334 2.06033 2.10951 2.13405 2.06556 2.08356 1.95621 1.93558 1.92247 1.84949 1.90746 1.89021 2.07829 2.09988 2.10499 2.09359 2.09116 2.09837 -1.35727 2.86397 0.79890 -0.18444 2.99863 1.56805 -2.60415 -0.56832 -1.67165 0.43933 2.47516 1.54661 -2.57588 -0.57264 -1.49049 0.67021 2.67344 0.01287 3.12036 3.04921 -0.12647 -1.02737 1.07803 -3.12145 -3.11388 -1.00849 1.07522 1.08216 -3.09563 -1.01192 -1.05956 1.02669 3.13536 3.06973 -1.12721 0.98146 1.03251 3.11875 -1.05577 -0.39190 1.60776 -2.51488 2.78300 -1.50053 0.66002 -3.11791 -0.00660 -0.01819 3.09313 -0.49075 2.69412 2.69068 -0.40763 0.02987 -3.10661 3.13332 -0.00316 -0.00562 3.12954 -3.11863 0.01652 -0.74482 1.31835 -2.87257 2.36604 -1.85398 0.23829 -0.01685 3.13058 3.11948 -0.01627 0.01842 -3.13579 -3.11668 0.01230 -0.00695 -3.13587 3.12879 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000032 0.008521 0.002047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.515337e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 16 17 17 18 8 13 7 13 5 6 7 9 19 20 10 21 22 8 23 24 25 26 27 28 29 30 12 13 14 15 16 17 31 18 32 33 34 35 18 36 37 1.4708 1.4053 1.271 1.2588 1.4852 1.4839 1.3834 1.5429 1.1028 1.1063 1.5459 1.1045 1.1059 1.5503 1.1029 1.1016 1.1058 1.1034 1.1055 1.1048 1.1045 1.1056 1.4327 1.4899 1.4233 1.4206 1.5181 1.406 1.0951 1.4111 1.0963 1.1039 1.1052 1.1041 1.4145 1.095 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 5 5 6 4 4 4 9 9 19 4 4 4 10 10 21 2 2 4 1 1 1 7 7 23 5 5 5 25 25 26 6 6 6 28 28 29 12 12 13 11 11 15 1 1 3 11 11 17 12 12 18 12 12 12 33 33 34 14 14 18 15 15 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 13 6 7 7 9 19 20 19 20 20 10 21 22 21 22 22 4 8 8 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 15 16 16 3 11 11 17 31 31 18 32 32 33 34 35 34 35 35 18 36 36 17 37 37 114.6005 117.4161 118.1782 124.1475 112.3988 107.443 107.9928 109.8446 110.6979 108.3215 112.6912 109.888 107.3768 110.5907 110.0986 105.926 122.6561 120.5078 116.8127 109.5183 104.5946 109.2382 110.2399 112.4381 110.5103 111.6257 110.1987 110.246 108.4936 107.963 108.2142 110.7596 111.0694 110.446 107.6134 108.0369 108.8103 124.3838 120.4678 115.1092 117.1236 124.1304 118.724 121.542 113.2045 125.2082 121.0843 118.0462 120.8688 122.2699 118.3508 119.3783 112.0735 110.9138 110.1556 105.9675 109.2884 108.2919 119.0776 120.3122 120.6094 119.9543 119.8118 120.23 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 4 4 4 13 13 14 14 12 12 14 14 12 12 13 13 11 11 16 16 11 11 11 15 15 15 11 11 31 31 12 12 32 32 14 14 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 8 8 8 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 23 24 3 11 9 19 20 9 19 20 10 21 22 10 21 22 2 8 2 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 23 24 1 23 24 15 16 15 16 1 3 1 3 17 31 17 31 18 32 18 32 33 34 35 33 34 35 18 36 18 36 17 37 17 37 15 37 15 -77.8396 164.0234 45.7069 -10.5151 171.8109 89.8068 -149.238 -32.5911 -95.7853 25.17 141.8169 88.5216 -147.6552 -32.8862 -85.5209 38.3023 153.0713 0.5982 178.8449 174.5986 -7.1546 -58.8585 61.7674 -178.8471 -178.4248 -57.7989 61.5866 61.997 -177.3771 -57.9915 -60.676 58.8501 179.6735 175.8903 -64.5837 56.2398 59.1721 178.6982 -60.4784 -22.278 92.2815 -143.9194 159.4352 -86.0052 37.7939 -178.6397 -0.37 -1.0306 177.2391 -28.1219 154.3044 154.1538 -23.4199 1.6995 -178.0007 179.5206 -0.1797 -0.3292 179.3047 -178.696 0.9379 -42.4959 75.7172 -164.4034 135.748 -106.039 13.8405 -0.9579 179.372 178.7339 -0.9362 1.0583 -179.6598 -178.572 0.7099 -0.4014 -179.6802 179.2676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:9,10,16,5,6,18,17,15,14,8,12,11,7,13,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OO1O1NCCC3CCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;;s11;s1s3s11;s11;s12;s12;s14;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.719990 0.000000 2.260030 3.807584 0.000000 3.639151 2.274385 3.881395 0.000000 4.839350 2.743318 4.991352 1.492602 0.000000 4.213599 3.642405 3.972025 1.486267 2.535905 0.000000 2.407900 1.223216 3.241616 1.392377 2.481040 2.537786 0.000000 1.444621 2.404436 2.678403 2.508137 3.883142 2.953021 1.531456 0.000000 5.856317 3.673738 6.319542 2.487441 1.526921 3.261090 3.458518 4.742632 0.000000 4.371084 4.277285 3.307809 2.496944 3.370452 1.526252 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13237 0.85927 0.95188 0.88081 1.03129 1.15444 1.25166 0.21992 0.29248 0.45825 1.13241 0.85926 0.96591 0.85177 1.22029 1.06755 1.13082 0.39616 0.35449 0.27509 1.13243 0.85922 0.97093 0.84324 1.22151 1.15538 1.04056 0.34155 0.27398 0.36680 1.15925 0.83104 0.82329 0.70187 1.00247 1.09789 0.96130 0.12881 0.31484 0.11007 1.17432 0.81429 0.73221 0.63232 0.88836 0.92942 0.81053 0.10459 0.14710 0.11784 1.17433 0.81429 0.73330 0.63358 0.91663 0.86183 0.84933 0.18124 0.08183 0.13641 1.17447 0.81407 0.79248 0.22070 0.84108 0.78437 0.89126 0.05073 0.11681 0.05608 1.17432 0.81412 0.74473 0.65062 0.70621 0.99308 0.92469 0.05989 0.21273 0.13474 1.17423 0.81436 0.72835 0.66527 0.88982 0.90581 0.92641 0.15465 0.19087 0.21634 1.17419 0.81433 0.72324 0.69167 0.94373 0.86475 0.92446 0.22188 0.11675 0.21670 1.17425 0.81383 0.75236 0.43451 0.88530 0.86367 0.89552 -0.06308 0.09587 -0.05185 1.17440 0.81384 0.76196 0.38869 0.93051 0.78792 0.86571 -0.08723 0.07859 -0.04055 1.17454 0.81369 0.80587 0.27216 0.92575 0.81499 0.74439 0.08269 0.08200 0.17693 1.17437 0.81399 0.75473 0.53713 0.92727 0.81119 0.88612 0.05627 0.21022 0.21490 1.17436 0.81402 0.75404 0.52447 0.91954 0.82236 0.88767 0.04743 0.23298 0.21237 1.17411 0.81425 0.71773 0.75751 0.93810 0.91360 0.91353 0.20215 0.20855 0.21412 1.17437 0.81415 0.75435 0.51109 0.92983 0.81996 0.87879 0.05442 0.19224 0.11486 1.17440 0.81412 0.75846 0.50782 0.94592 0.80264 0.86744 0.14756 0.14940 0.05377 0.50127 0.23891 0.51344 0.27391 0.51456 0.26756 0.51207 0.27017 0.50774 0.23819 0.50971 0.24698 0.51555 0.27488 0.51136 0.24935 0.51249 0.26529 0.51315 0.26855 0.50408 0.20568 0.51326 0.26993 0.51711 0.23183 0.51893 0.23802 0.50819 0.25885 0.49467 0.18753 0.51358 0.26647 0.51918 0.24502 0.51882 0.25050 2.3649 0.4118 1.2960 2.7280 -82.4446 -113.2891 -102.2958 1.9174 2.8094 -0.1250 16.8986 -13.9459 -2.9526 1.9174 2.8094 -0.1250 -53.6793 -33.7650 6.4495 -14.6002 6.5335 -3.8254 -16.2825 -5.0949 3.9115 -18.9081 -5829.8875 -776.8425 -859.4224 70.6448 104.4771 73.4261 -224.5560 135.1387 -202.7994 -1217.7586 -1151.7111 -264.0508 -2.3680 50.7355 19.2776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:9,10,16,5,6,18,17,15,14,8,12,11,7,13,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OO1O1NCCC3CCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;;s11;s1s3s11;s11;s12;s12;s14;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744234 0.000000 2.326015 3.630136 0.000000 3.709074 2.329602 3.940253 0.000000 4.907469 2.780937 4.997988 1.485197 0.000000 4.308689 3.700340 4.246851 1.483850 2.537145 0.000000 2.467805 1.271019 3.199507 1.383446 2.461756 2.533839 0.000000 1.470778 2.453437 2.698077 2.500410 3.873138 2.924325 1.550255 0.000000 5.783081 3.540961 6.315412 2.516459 1.542866 3.369652 3.362416 4.688182 0.000000 4.694277 4.444581 3.825461 2.522177 3.363820 1.545892 3.354261 3.561597 4.536464 0.000000 2.417613 4.161932 2.442784 5.534037 6.475723 6.204844 4.337127 3.751400 7.574188 6.132156 0.000000 2.917283 4.295244 3.714374 6.106146 6.926469 6.982448 4.779920 4.335825 7.829809 7.155514 1.432652 0.000000 1.405321 3.272349 1.258804 4.195126 5.276108 4.741417 3.099242 2.420533 6.416514 4.687710 1.489939 2.585213 0.000000 3.651783 5.384484 2.869965 6.533400 7.456414 7.049789 5.474068 4.861506 8.684499 6.688623 1.423298 2.479139 2.458750 0.000000 4.311441 5.607667 4.853356 7.486525 8.237296 8.372045 6.173185 5.746447 9.146759 8.462237 2.434444 1.420638 3.841337 2.802369 0.000000 2.788311 3.610460 4.323059 5.650685 6.384804 6.681927 4.274594 4.010451 7.031259 7.175168 2.607204 1.518058 3.125947 3.898724 2.528955 0.000000 4.842075 6.479186 4.265190 7.838686 8.687252 8.428947 6.724678 6.152514 9.882438 8.078967 2.463526 2.876033 3.775637 1.405990 2.446451 4.392291 0.000000 5.102893 6.570476 5.087394 8.254277 9.033578 9.015245 7.019703 6.521318 10.087905 8.875629 2.828390 2.479919 4.313515 2.431168 1.411093 3.847416 1.414476 0.000000 4.794079 2.351209 4.828318 2.098553 1.102806 3.386531 2.523469 4.053196 2.179867 3.995005 6.041453 6.390303 5.018199 7.013337 7.620884 5.867035 8.151857 8.420306 0.000000 5.627226 3.723390 5.310532 2.108301 1.106345 2.609157 3.280725 4.553968 2.193408 3.044073 7.061117 7.663517 5.816341 7.894106 8.951772 7.274418 9.152330 9.628785 1.790878 0.000000 4.016657 3.984429 4.313397 2.129947 3.405801 1.104464 2.733573 2.573644 4.006447 2.193299 6.120379 6.870519 4.654629 7.007143 8.273535 6.537363 8.385602 8.944887 4.210804 3.657263 0.000000 5.330716 4.409007 5.333674 2.098829 2.599057 1.105927 3.360266 3.912316 3.047058 2.188116 7.274885 7.995322 5.824402 8.139519 9.391252 7.593387 9.512916 10.074860 3.640298 2.469420 1.764438 0.000000 2.048663 3.000215 3.727580 2.991585 4.332661 3.291720 2.191491 1.102887 4.816990 4.218666 4.463968 4.833388 3.292435 5.642940 6.222749 4.268839 6.864621 7.107800 4.637257 5.098120 2.656636 4.110637 0.000000 2.108168 3.298681 2.415173 2.703161 4.156968 2.595505 2.218202 1.101586 5.122051 2.865912 4.040982 4.911048 2.590124 4.896870 6.271776 4.860801 6.264345 6.850387 4.471820 4.598958 2.175359 3.659115 1.811412 0.000000 6.175712 4.282116 6.734556 2.795403 2.204737 3.170776 3.824355 4.915379 1.105829 4.449297 8.154045 8.486835 6.894151 9.252717 9.849714 7.697907 10.509716 10.776980 3.109549 2.571214 3.687078 2.552091 4.898479 5.215586 0.000000 5.442026 3.163374 6.351616 2.794900 2.184810 3.848577 3.209578 4.477578 1.103361 5.140800 7.284082 7.356935 6.233843 8.502308 8.653801 6.393582 9.637893 9.702604 2.507033 3.105327 4.265221 3.713228 4.457180 5.120188 1.792850 0.000000 6.723679 4.286597 7.126419 3.466398 2.187000 4.300299 4.297994 5.707027 1.105478 5.301971 8.351877 8.563762 7.263201 9.428002 9.824120 7.759593 10.580548 10.758554 2.533164 2.524844 5.034029 3.878022 5.889005 6.136523 1.788565 1.789413 0.000000 5.357003 4.662319 4.270893 2.802805 3.156866 2.195695 3.769843 4.317006 4.429859 1.104796 6.569334 7.576857 5.204339 7.064547 8.837837 7.615964 8.412462 9.217163 3.695779 2.531486 3.110750 2.533204 5.055639 3.761171 4.455346 5.186097 4.999007 0.000000 3.990229 4.201420 2.802705 2.793523 3.818444 2.199392 3.170414 3.109394 5.125355 1.104494 5.181627 6.302665 3.769333 5.641032 7.562167 6.495977 7.031875 7.886564 4.210189 3.676686 2.579122 3.110863 3.941212 2.300236 5.195482 5.577626 5.927555 1.782961 0.000000 5.448109 5.474195 4.556100 3.472216 4.305769 2.192303 4.319262 4.292456 5.317596 1.105591 6.905872 7.993968 5.458677 7.368312 9.288523 8.062426 8.763368 9.637310 5.033744 3.893394 2.517255 2.537223 4.809857 3.444244 5.037242 5.961658 6.075253 1.788659 1.797137 0.000000 3.917952 5.647882 2.517931 6.423400 7.382684 6.748412 5.537085 4.893466 8.706735 6.172228 2.165775 3.456060 2.598756 1.095059 3.896902 4.768825 2.180794 3.432990 7.030306 7.682574 6.737723 7.836248 5.755506 4.688511 9.205756 8.654923 9.457274 6.534218 5.084085 6.757361 0.000000 5.000208 6.057768 5.817676 8.099108 8.770487 9.078701 6.754097 6.408368 9.549182 9.297649 3.427509 2.167766 4.741163 3.898497 1.096289 2.695884 3.435875 2.170446 8.111393 9.558246 8.967798 10.056807 6.769737 7.051335 10.286592 8.956599 10.186303 9.665377 8.451488 10.155824 4.992928 0.000000 2.501852 2.560061 3.981916 4.718890 5.339097 5.868604 3.374517 3.443227 5.980443 6.430797 2.855449 2.186927 2.931616 4.217572 3.356485 1.103915 4.926127 4.575002 4.787633 6.248110 5.842938 6.727798 3.793498 4.370693 6.697382 5.366771 6.677601 6.793816 5.850257 7.380553 4.935248 3.607615 0.000000 2.606992 3.887694 4.563760 5.692620 6.585747 6.587851 4.322531 3.768825 7.115218 7.199812 3.040860 2.173398 3.326891 4.351238 3.172406 1.105168 4.921364 4.436883 6.234223 7.510711 6.267607 7.484514 3.767281 4.636298 7.651943 6.424950 7.939620 7.777871 6.558090 7.999873 5.149393 3.310565 1.763876 0.000000 3.880939 4.323664 5.350975 6.508157 7.091083 7.632291 5.156932 5.041191 7.624356 8.176513 3.485834 2.163007 4.181195 4.628234 2.604157 1.104100 4.847804 4.008818 6.482508 8.017033 7.522612 8.494316 5.230923 5.934630 8.355293 6.904309 8.263499 8.559386 7.528427 9.095251 5.589475 2.314366 1.800801 1.790638 0.000000 5.785134 7.433446 4.918050 8.657222 9.498894 9.156186 7.619394 7.030957 10.760941 8.655728 3.455249 3.971040 4.633592 2.174845 3.442592 5.487125 1.095014 2.185661 8.972227 9.878320 9.133919 10.242352 7.778290 7.023020 11.374388 10.580645 11.442600 8.952258 7.579704 9.273570 2.520556 4.344265 6.001977 5.999734 5.917821 0.000000 6.175229 7.578466 6.159236 9.324371 10.062204 10.106953 8.083616 7.604177 11.099552 9.953864 3.924332 3.464135 5.409359 3.428444 2.174908 4.703811 2.182444 1.096021 9.407483 10.659132 10.039378 11.163388 8.162076 7.942544 11.815889 10.689380 11.738628 10.271976 8.958263 10.712249 4.347599 2.493826 5.486916 5.285760 4.667786 2.523857 0.000000 0.9162443 0.1985438 0.1772359 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= 211 211 211 211 211 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 10731 NPrTT= 54391 LenC2= 9453 LenP2D= 30153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.835995099597 -823.780666489412 0.055328610185 -824.096778034548 -0.316111545137 -823.999958876967 0.096819157581 -824.205798256793 -0.205839379826 -824.247337458520 -0.041539201727 -824.247755187428 -0.000417728908 -824.248319667807 -0.000564480379 -824.248353532780 -0.000033864973 -824.248357931094 -0.000004398314 -824.248468885894 -0.000110954800 -824.248468946816 -0.000000060922 -824.248469039678 -0.000000092862 -824.248469145073 -0.000000105395 -824.248469159008 -0.000000013935 -824.248469159843 -0.000000000835 -824.248469159905 -0.000000000062 -824.248469159932 -0.000000000027 -824.248469160 18 8.210416845502e+02 -4.596107624036e+03 1.614370393196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.30422444e-01 1.62004132e-01 5.09884692e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014015023 -0.016468384 0.002348517 -0.031121937 -0.031857708 -0.050806378 0.026173217 0.061613250 0.007606521 0.002747842 0.006393450 0.000404362 -0.009505309 0.000253424 -0.004496068 0.004431890 -0.007452903 0.003829932 0.041744135 0.027277082 0.037644555 0.006248804 -0.003832042 0.011771152 0.002788182 -0.005060117 -0.001997162 -0.009375626 0.007160728 0.000634525 -0.001973988 0.006950579 0.003266421 -0.003141789 -0.005736924 -0.003430635 -0.022876077 -0.047855936 -0.006048042 0.005420297 0.007059526 0.005358142 0.002944555 -0.002751358 -0.003001581 0.020198475 -0.012062860 -0.004230768 -0.009374317 0.002753163 0.004098798 -0.013438219 0.001699265 0.000995490 0.004142613 0.002266425 0.010000844 -0.000758178 -0.001613985 0.002793891 0.001626964 0.002051161 -0.003578282 -0.005618621 -0.002139256 -0.000438160 0.005113135 0.003599020 -0.001205270 0.001661100 -0.002655106 -0.002126384 0.004401583 0.002945699 0.004854398 -0.003033811 -0.002946309 0.000429526 0.003097750 0.001091619 -0.005470974 0.003562230 0.001844552 -0.005427246 0.001800887 -0.001994819 0.000854879 0.004395947 0.003373150 0.005597587 0.001171179 0.001568176 0.002028167 -0.000354114 -0.002451232 -0.003840239 0.000850971 0.003128294 -0.003711631 -0.006829759 0.003686990 -0.004191905 -0.005885766 -0.001615405 -0.002970169 -0.003355775 0.002045413 0.003228616 -0.003863450 -0.000266621 -0.000775430 0.061613250 0.012999111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -824.267814998880 -824.267920525626 -0.000105526746 -824.267918166534 0.000002359092 -824.267921329614 -0.000003163081 -824.268070213894 -0.000148884280 -824.268070058797 0.000000155097 -824.268070488441 -0.000000429644 -824.268070549371 -0.000000060930 -824.268070609913 -0.000000060543 -824.268070611687 -0.000000001774 -824.268070611738 -0.000000000051 -824.268070611748 -0.000000000010 -824.268070612 12 8.201904914120e+02 -4.553179351165e+03 1.593524909928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V -18.804240 -18.755729 -18.731861 -14.035482 -10.024961 -10.000398 -9.965688 -9.949490 -9.933661 -9.922964 -9.920345 -9.910747 -9.908166 -9.905679 -9.903092 -9.894706 -9.891524 -9.872591 -1.007587 -0.946509 -0.924382 -0.857809 -0.782102 -0.711644 -0.703067 -0.692513 -0.684857 -0.660080 -0.615228 -0.590590 -0.586355 -0.561280 -0.533412 -0.513438 -0.480968 -0.470791 -0.464641 -0.442060 -0.430801 -0.426272 -0.410756 -0.405238 -0.392400 -0.389330 -0.382844 -0.374078 -0.373585 -0.360710 -0.356017 -0.351085 -0.347833 -0.338996 -0.331240 -0.326996 -0.319732 -0.316015 -0.313849 -0.308460 -0.301928 -0.298943 -0.289678 -0.255510 -0.234399 -0.222553 -0.217626 -0.206812 -0.203617 -0.077794 -0.034576 -0.027891 0.001958 0.051158 0.069454 0.084964 0.088314 0.096996 0.099661 0.101883 0.105235 0.113728 0.128403 0.131936 0.137895 0.140690 0.143026 0.147401 0.147793 0.157565 0.161131 0.167618 0.172889 0.178106 0.179019 0.185255 0.185994 0.191122 0.195908 0.204337 0.218915 0.224775 0.225039 0.233199 0.239218 0.246380 0.251727 0.261128 0.269386 0.277530 0.280510 0.287549 0.291637 0.296575 0.305799 0.314881 0.320264 0.326554 0.332639 0.338843 0.350992 0.353685 0.366811 0.367863 0.374823 0.381461 0.384938 0.395984 0.399378 0.404517 0.407465 0.416517 0.421126 0.427840 0.430191 0.435156 0.451409 0.464345 0.470123 0.476571 0.484734 0.494253 0.511135 0.527237 0.537660 0.550213 0.558328 0.574414 0.607874 0.623008 0.637913 0.660906 0.678719 0.695544 0.712494 0.727571 0.741517 0.747090 0.755234 0.794091 0.825418 0.848763 0.870157 0.878553 0.900609 0.909907 0.913675 0.926655 0.933435 0.945149 0.956869 0.973621 0.986067 0.992400 1.010343 1.015533 1.034359 1.053930 1.077977 1.083814 1.089355 1.101929 1.110046 1.131342 1.142866 1.148166 1.171931 1.182046 1.204581 1.209858 1.222931 1.237014 1.290348 1.307843 1.326915 1.367888 1.415316 1.459757 1.467079 1.682040 1.755199 1.774787 22.285649 22.423210 22.494452 22.510651 22.527575 22.568002 22.574370 22.601602 22.616508 22.639972 22.656455 22.681796 22.700550 22.782878 31.501425 41.527038 41.553244 41.585516 29.115186 29.116937 29.117570 22.046439 15.955637 15.957672 15.957016 15.959267 15.958924 15.955862 15.953614 15.955902 15.954420 15.955706 15.954724 15.956986 15.957293 15.955223 2.455916 2.448108 2.802811 2.076680 1.504928 1.501009 1.534164 1.590643 1.610527 1.624101 1.517644 1.593735 1.413472 1.564331 1.422949 1.697516 1.434311 1.270966 1.387931 1.235596 1.304252 1.554743 1.352267 1.193441 1.253135 1.760773 1.301152 1.386681 1.509831 1.336626 1.219911 1.381060 1.447619 1.187320 1.218807 1.517911 1.636202 1.148852 1.423122 1.094117 1.410520 1.440218 1.870049 2.396186 1.824874 1.883616 1.220107 2.021811 2.328328 1.830675 1.420287 2.132153 1.893155 2.074164 1.201193 1.172833 1.500661 1.366395 1.225791 1.654558 1.275255 1.369354 1.173572 1.076952 1.201784 1.303858 1.260920 1.227824 1.549335 1.016980 1.420960 1.226336 1.337614 1.041870 1.234339 1.211455 1.394885 1.333348 1.576820 1.328308 1.351429 1.457467 1.440978 1.694271 1.348769 1.263503 1.221446 1.555336 1.722896 1.528423 1.317003 1.329887 1.623879 1.462255 1.587690 1.631892 1.893217 1.660099 1.846491 1.845654 1.728469 1.695447 1.523174 1.783175 2.009319 2.149985 1.666580 2.044113 2.068590 2.169788 2.031324 1.720424 1.853153 2.196020 1.856303 2.123970 2.250028 2.209657 2.557012 1.945886 2.097828 2.091367 2.587627 1.639942 2.260539 1.908142 2.346223 2.141622 2.074097 2.640372 2.748093 2.384712 2.367945 2.518506 2.508295 2.603943 2.394212 2.422331 2.564599 2.540886 2.647859 2.695150 2.847692 2.833467 2.913275 2.856115 2.949998 2.758666 2.890606 2.890784 2.827528 2.949480 2.823114 2.933271 2.926156 2.911550 2.854058 2.867428 2.632632 2.614478 2.588431 2.724313 2.725403 2.703148 2.649288 2.625024 2.711592 2.885293 2.774228 2.862672 2.755899 2.937119 2.797902 2.781812 3.019120 2.882143 2.891230 3.708217 2.972879 5.130261 5.136893 5.343211 57.411281 57.406243 57.406746 57.409251 57.408525 57.385597 57.404213 57.403025 57.380339 57.382931 57.399423 57.394791 57.390550 57.381727 80.072785 105.848841 105.841566 105.841728 8.201904914120D+02 PT5502.600S Wed Nov 8 17:20:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.232361 -0.253753 -0.205614 -0.130836 -0.350989 -0.382773 0.257951 -0.415121 -0.666105 -0.691705 0.199622 0.326162 0.106997 -0.386206 -0.389251 -0.853652 -0.244052 -0.221520 0.259820 0.212656 0.217879 0.217757 0.254066 0.243307 0.209578 0.239289 0.222219 0.218294 0.290242 0.216808 0.251056 0.243054 0.232960 0.317794 0.219949 0.235802 0.230678 0.00000 -10.00040 -9.96569 -9.94949 -9.93366 -9.92296 -9.92035 -9.91075 -9.90817 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13242 0.85922 0.95227 0.90645 1.00679 1.14168 1.26489 0.22027 0.30838 0.46097 1.13251 0.85919 0.96973 0.87172 1.21053 1.07602 1.09113 0.40324 0.39922 0.27060 1.13252 0.85917 0.97220 0.86602 1.22485 1.11308 1.04089 0.38768 0.29131 0.37704 1.15922 0.83107 0.82277 0.69186 0.99337 1.13064 0.94616 0.10216 0.36663 0.07075 1.17432 0.81428 0.73475 0.62671 0.90301 0.90378 0.82564 0.12905 0.12648 0.11026 1.17433 0.81430 0.73366 0.64139 0.91404 0.90397 0.81172 0.18346 0.11322 0.10752 1.17454 0.81415 0.79014 0.23748 0.83620 0.76260 0.88424 0.05489 0.14889 0.04733 1.17435 0.81410 0.74288 0.65965 0.69413 0.98613 0.92735 0.07188 0.20575 0.13697 1.17426 0.81438 0.72697 0.67627 0.89904 0.89287 0.91376 0.18236 0.17718 0.20090 1.17424 0.81438 0.72525 0.68594 0.93702 0.85823 0.91521 0.22554 0.11546 0.19847 1.17432 0.81388 0.74914 0.48978 0.87194 0.89800 0.84529 -0.01235 -0.05412 0.10599 1.17446 0.81384 0.76116 0.42299 0.90907 0.85175 0.79107 -0.08006 -0.04928 0.05755 1.17463 0.81372 0.80386 0.27764 0.90029 0.79627 0.74500 0.07300 0.06756 0.17390 1.17441 0.81400 0.75616 0.55113 0.91798 0.87857 0.80564 0.05799 0.16218 0.22564 1.17440 0.81405 0.75409 0.53651 0.90384 0.88239 0.82534 0.06415 0.19504 0.24236 1.17417 0.81426 0.72259 0.74195 0.93868 0.88479 0.91437 0.20893 0.19421 0.20658 1.17439 0.81417 0.75360 0.52982 0.91525 0.88480 0.81273 0.04470 0.14103 0.17079 1.17444 0.81413 0.75948 0.51998 0.93159 0.86628 0.79700 0.15150 0.04627 0.15898 0.50816 0.22791 0.51594 0.27522 0.51790 0.25172 0.51514 0.25986 0.51059 0.23511 0.51037 0.23692 0.51085 0.28464 0.50903 0.24538 0.50886 0.27160 0.50977 0.27232 0.50671 0.23297 0.50887 0.27685 0.51200 0.22293 0.51621 0.25138 0.50104 0.20850 0.50620 0.25584 0.51289 0.28048 0.51557 0.25141 0.51583 0.25547 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.253349 -0.283895 -0.264751 -0.114627 -0.348296 -0.397620 0.249547 -0.413210 -0.657975 -0.649731 0.118126 0.347450 0.174129 -0.343721 -0.392158 -0.800537 -0.241292 -0.219645 0.263926 0.208840 0.230385 0.224999 0.254303 0.252705 0.204511 0.245596 0.219533 0.217912 0.260320 0.214287 0.265064 0.232410 0.290458 0.237954 0.206636 0.233018 0.228697 0.00000 1.08168195e+00 -1.51407051e-01 6.67363910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7494 -0.3848 1.6963 3.2534 -77.3992 -107.5878 -107.9172 1.3529 6.0681 -0.3371 20.2356 -9.9531 -10.2825 1.3529 6.0681 -0.3371 -36.1921 -42.3135 23.2932 -23.8356 14.7393 -5.1890 -4.6412 -12.4511 6.9115 -18.2412 -5980.4228 -868.2491 -870.9357 -49.5715 107.2965 -51.7971 -205.8128 42.6458 -209.1418 -1209.1881 -1218.5151 -286.3442 -22.2312 10.1030 7.5778 0 -824.2680706 9.941E-9 4.374E-5 15.0446436,-7.3998766,-7.644767,1.0058553,4.5115071,-0.2506332 C01 [X(C14H19N1O3)] 1.081682 -0.1514071 0.6673639 @ 0.000066627 -0.000043018 0.000050011 -0.000058616 -0.000138213 -0.000076812 -0.000022401 -0.000107348 0.000021951 0.000004081 -0.000059699 0.000035472 0.000066076 0.000042352 -0.000025097 0.000026750 -0.000019060 -0.000029421 -0.000056177 0.000263113 0.000080722 0.000000979 -0.000044667 -0.000041251 -0.000014212 -0.000009105 0.000011011 -0.000036882 0.000019327 -0.000017915 -0.000023269 0.000009988 0.000042986 -0.000031825 -0.000073186 -0.000017706 0.000020456 0.000154024 -0.000035061 0.000077722 -0.000002489 0.000001424 0.000019294 -0.000007815 -0.000010329 0.000050386 0.000010585 -0.000069467 -0.000050115 -0.000012250 -0.000005838 -0.000003575 0.000022599 0.000021355 -0.000009861 0.000003405 0.000042721 0.000004008 0.000004454 0.000002890 -0.000019644 -0.000014169 0.000000589 0.000001339 0.000007513 0.000008073 0.000011777 -0.000009590 0.000004763 0.000023947 0.000005653 -0.000005308 0.000007301 -0.000000579 -0.000009243 0.000010368 0.000005059 -0.000000223 0.000000693 0.000019190 0.000000412 0.000005561 -0.000000083 0.000012763 0.000007330 -0.000012908 0.000008524 -0.000001394 -0.000013808 0.000003285 -0.000013498 -0.000009742 -0.000004351 0.000004478 0.000000748 -0.000003052 -0.000020021 -0.000039726 0.000014724 -0.000003122 0.000054016 -0.000012192 -0.000031120 -0.000005364 0.000000756 -0.000010329 -0.000006541 0.000000388 -0.000003111 0.000007331 -0.000001553 230.15469999999988 AuxInfo=1/0/N:9,10,16,5,6,18,17,15,14,8,12,11,7,13,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OO1O1NCCC3CCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;;s11;s1s3s11;s11;s12;s12;s14;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000201761 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:9,10,16,5,6,18,17,15,14,8,12,11,7,13,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OO1O1NCCC3CCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;;s11;s1s3s11;s11;s12;s12;s14;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18464.inp" -scrdir="/scratch/" chk=000201761-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 000201761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000315 0.000069 0.131838 0.028392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.413258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1315.1959048855 218 508 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:9,10,16,5,6,18,17,15,14,8,12,11,7,13,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OO1O1NCCC3CCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;;s11;s1s3s11;s11;s12;s12;s14;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744234 0.000000 2.326015 3.630136 0.000000 3.709074 2.329602 3.940253 0.000000 4.907469 2.780936 4.997988 1.485196 0.000000 4.308688 3.700340 4.246851 1.483850 2.537145 0.000000 2.467805 1.271019 3.199507 1.383446 2.461755 2.533839 0.000000 1.470778 2.453437 2.698076 2.500411 3.873137 2.924325 1.550255 0.000000 5.783081 3.540960 6.315412 2.516458 1.542865 3.369652 3.362415 4.688182 0.000000 4.694276 4.444580 3.825461 2.522177 3.363819 1.545891 3.354260 3.561596 4.536463 0.000000 2.417613 4.161932 2.442784 5.534038 6.475723 6.204844 4.337128 3.751399 7.574188 6.132156 0.000000 2.917282 4.295244 3.714374 6.106146 6.926468 6.982448 4.779920 4.335824 7.829808 7.155514 1.432652 0.000000 1.405320 3.272349 1.258805 4.195127 5.276108 4.741417 3.099243 2.420532 6.416514 4.687710 1.489939 2.585213 0.000000 3.651783 5.384484 2.869965 6.533400 7.456413 7.049788 5.474068 4.861505 8.684498 6.688622 1.423297 2.479139 2.458750 0.000000 4.311441 5.607667 4.853356 7.486525 8.237295 8.372045 6.173185 5.746447 9.146758 8.462237 2.434444 1.420639 3.841336 2.802369 0.000000 2.788311 3.610460 4.323059 5.650685 6.384804 6.681927 4.274595 4.010451 7.031259 7.175168 2.607205 1.518058 3.125946 3.898723 2.528955 0.000000 4.842076 6.479186 4.265190 7.838687 8.687252 8.428948 6.724679 6.152514 9.882438 8.078968 2.463526 2.876034 3.775638 1.405990 2.446451 4.392291 0.000000 5.102893 6.570476 5.087394 8.254278 9.033578 9.015245 7.019704 6.521318 10.087905 8.875628 2.828390 2.479919 4.313515 2.431168 1.411093 3.847416 1.414476 0.000000 4.794079 2.351209 4.828317 2.098553 1.102806 3.386531 2.523468 4.053196 2.179867 3.995005 6.041454 6.390303 5.018199 7.013336 7.620884 5.867035 8.151857 8.420306 0.000000 5.627225 3.723389 5.310532 2.108300 1.106345 2.609158 3.280724 4.553968 2.193407 3.044073 7.061117 7.663517 5.816341 7.894105 8.951771 7.274418 9.152330 9.628785 1.790878 0.000000 4.016657 3.984429 4.313397 2.129947 3.405801 1.104464 2.733573 2.573644 4.006448 2.193298 6.120379 6.870519 4.654629 7.007143 8.273535 6.537363 8.385603 8.944886 4.210804 3.657263 0.000000 5.330716 4.409007 5.333673 2.098829 2.599056 1.105927 3.360265 3.912316 3.047058 2.188116 7.274886 7.995322 5.824402 8.139518 9.391252 7.593387 9.512917 10.074860 3.640298 2.469420 1.764438 0.000000 2.048663 3.000215 3.727580 2.991585 4.332661 3.291720 2.191492 1.102887 4.816990 4.218666 4.463969 4.833388 3.292435 5.642940 6.222749 4.268840 6.864622 7.107800 4.637257 5.098120 2.656635 4.110637 0.000000 2.108168 3.298681 2.415173 2.703160 4.156967 2.595504 2.218202 1.101586 5.122051 2.865911 4.040982 4.911048 2.590124 4.896870 6.271776 4.860801 6.264346 6.850387 4.471819 4.598957 2.175359 3.659115 1.811411 0.000000 6.175711 4.282116 6.734556 2.795403 2.204737 3.170777 3.824354 4.915379 1.105830 4.449296 8.154045 8.486836 6.894151 9.252717 9.849714 7.697908 10.509717 10.776981 3.109550 2.571214 3.687079 2.552091 4.898479 5.215586 0.000000 5.442026 3.163374 6.351616 2.794900 2.184810 3.848578 3.209577 4.477579 1.103360 5.140800 7.284083 7.356936 6.233843 8.502308 8.653802 6.393583 9.637893 9.702605 2.507033 3.105326 4.265221 3.713228 4.457180 5.120187 1.792850 0.000000 6.723680 4.286597 7.126419 3.466398 2.187001 4.300300 4.297994 5.707028 1.105479 5.301971 8.351877 8.563763 7.263201 9.428002 9.824121 7.759594 10.580549 10.758555 2.533164 2.524844 5.034030 3.878022 5.889006 6.136523 1.788566 1.789413 0.000000 5.357002 4.662319 4.270892 2.802804 3.156866 2.195695 3.769842 4.317005 4.429859 1.104796 6.569334 7.576857 5.204339 7.064546 8.837837 7.615964 8.412462 9.217163 3.695778 2.531486 3.110750 2.533204 5.055639 3.761171 4.455346 5.186096 4.999007 0.000000 3.990228 4.201420 2.802705 2.793523 3.818444 2.199392 3.170413 3.109393 5.125355 1.104494 5.181627 6.302664 3.769333 5.641031 7.562167 6.495977 7.031875 7.886564 4.210189 3.676686 2.579121 3.110863 3.941212 2.300235 5.195482 5.577626 5.927555 1.782961 0.000000 5.448108 5.474196 4.556100 3.472217 4.305769 2.192303 4.319262 4.292456 5.317596 1.105592 6.905872 7.993968 5.458678 7.368312 9.288523 8.062426 8.763369 9.637310 5.033745 3.893395 2.517255 2.537223 4.809857 3.444244 5.037243 5.961658 6.075254 1.788660 1.797137 0.000000 3.917952 5.647882 2.517930 6.423399 7.382683 6.748412 5.537085 4.893465 8.706734 6.172227 2.165774 3.456060 2.598756 1.095059 3.896902 4.768824 2.180794 3.432990 7.030305 7.682573 6.737723 7.836247 5.755506 4.688511 9.205756 8.654922 9.457274 6.534217 5.084084 6.757361 0.000000 5.000208 6.057768 5.817676 8.099109 8.770486 9.078701 6.754098 6.408368 9.549181 9.297648 3.427509 2.167767 4.741163 3.898497 1.096289 2.695884 3.435875 2.170446 8.111393 9.558246 8.967798 10.056807 6.769737 7.051335 10.286593 8.956599 10.186303 9.665377 8.451488 10.155823 4.992928 0.000000 2.501852 2.560061 3.981916 4.718890 5.339097 5.868605 3.374517 3.443228 5.980443 6.430797 2.855450 2.186927 2.931616 4.217572 3.356485 1.103915 4.926127 4.575002 4.787633 6.248109 5.842938 6.727798 3.793498 4.370693 6.697382 5.366772 6.677602 6.793816 5.850257 7.380553 4.935248 3.607615 0.000000 2.606992 3.887694 4.563760 5.692620 6.585746 6.587851 4.322532 3.768825 7.115217 7.199811 3.040860 2.173398 3.326891 4.351238 3.172406 1.105168 4.921365 4.436883 6.234222 7.510710 6.267607 7.484513 3.767281 4.636298 7.651942 6.424950 7.939620 7.777870 6.558090 7.999873 5.149393 3.310565 1.763875 0.000000 3.880939 4.323663 5.350974 6.508157 7.091082 7.632291 5.156932 5.041191 7.624355 8.176512 3.485834 2.163007 4.181195 4.628233 2.604157 1.104099 4.847804 4.008818 6.482507 8.017033 7.522611 8.494315 5.230923 5.934630 8.355293 6.904309 8.263499 8.559385 7.528426 9.095251 5.589474 2.314366 1.800800 1.790638 0.000000 5.785134 7.433446 4.918050 8.657222 9.498894 9.156185 7.619395 7.030956 10.760941 8.655728 3.455248 3.971040 4.633592 2.174845 3.442591 5.487125 1.095014 2.185661 8.972227 9.878320 9.133919 10.242352 7.778290 7.023020 11.374389 10.580646 11.442601 8.952258 7.579703 9.273570 2.520556 4.344265 6.001977 5.999734 5.917821 0.000000 6.175229 7.578466 6.159236 9.324372 10.062204 10.106954 8.083617 7.604177 11.099552 9.953864 3.924332 3.464135 5.409359 3.428444 2.174908 4.703811 2.182444 1.096021 9.407483 10.659132 10.039378 11.163389 8.162077 7.942544 11.815890 10.689380 11.738628 10.271976 8.958263 10.712249 4.347600 2.493826 5.486916 5.285760 4.667786 2.523858 0.000000 C14H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:9,10,16,5,6,18,17,15,14,8,12,11,7,13,4,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OO1O1NCCC3CCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;;s11;s1s3s11;s11;s12;s12;s14;s15s17;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9162444 0.1985438 0.1772359 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= 10731 NPrTT= 54391 LenC2= 9453 LenP2D= 30153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.859414792898 -823.710578216604 0.148836576294 -824.085857835384 -0.375279618780 -824.134961869761 -0.049104034378 -824.257276523935 -0.122314654173 -824.267074456453 -0.009797932519 -824.267774415566 -0.000699959113 -824.267912391633 -0.000137976067 -824.267926414180 -0.000014022547 -824.268024272841 -0.000097858661 -824.268024311404 -0.000000038563 -824.268024472228 -0.000000160824 -824.268024580320 -0.000000108093 -824.268024617358 -0.000000037037 -824.268024618335 -0.000000000977 -824.268024618366 -0.000000000031 -824.268024618343 0.000000000023 -824.268024618 17 8.201907092975e+02 -4.553179681073e+03 1.593525042272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186780. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.67D+02 7.86D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.12D+02 2.08D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.65D-01 1.06D-01. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.11D-04 7.06D-04. 63 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.43D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.85D-12 8.71D-08. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 6.13D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 513 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.531 8.439 167.373 14.211 -8.153 112.715 371.271 41.141 328.568 35.364 -27.561 197.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2427.700S Wed Nov 8 17:31:13 2017 -18.80424 -18.75573 -18.73188 -14.03549 -10.02495 -10.00040 -9.96569 -9.94949 -9.93366 -9.92296 -9.92034 -9.91074 -9.90816 -9.90567 -9.90308 -9.89471 -9.89152 -9.87259 -1.00758 -0.94651 -0.92438 -0.85781 -0.78209 -0.71164 -0.70307 -0.69251 -0.68486 -0.66008 -0.61523 -0.59059 -0.58635 -0.56128 -0.53341 -0.51344 -0.48097 -0.47079 -0.46464 -0.44206 -0.43080 -0.42627 -0.41075 -0.40524 -0.39240 -0.38933 -0.38285 -0.37408 -0.37358 -0.36071 -0.35602 -0.35108 -0.34783 -0.33900 -0.33124 -0.32700 -0.31973 -0.31601 -0.31385 -0.30845 -0.30193 -0.29894 -0.28968 -0.25551 -0.23440 -0.22255 -0.21763 -0.20682 -0.20363 -0.07779 -0.03457 -0.02790 0.00196 0.05115 0.06946 0.08494 0.08831 0.09699 0.09963 0.10189 0.10523 0.11370 0.12840 0.13195 0.13789 0.14070 0.14304 0.14741 0.14780 0.15757 0.16113 0.16762 0.17290 0.17811 0.17902 0.18526 0.18600 0.19113 0.19591 0.20433 0.21892 0.22477 0.22504 0.23320 0.23923 0.24638 0.25168 0.26112 0.26939 0.27754 0.28053 0.28757 0.29165 0.29660 0.30582 0.31491 0.32027 0.32657 0.33265 0.33885 0.35101 0.35367 0.36678 0.36785 0.37484 0.38146 0.38496 0.39597 0.39940 0.40450 0.40750 0.41651 0.42115 0.42786 0.43020 0.43509 0.45140 0.46435 0.47010 0.47660 0.48476 0.49425 0.51113 0.52725 0.53764 0.55019 0.55832 0.57442 0.60786 0.62300 0.63786 0.66090 0.67867 0.69556 0.71252 0.72758 0.74151 0.74707 0.75523 0.79408 0.82544 0.84876 0.87018 0.87855 0.90061 0.90989 0.91368 0.92667 0.93344 0.94514 0.95689 0.97364 0.98608 0.99239 1.01035 1.01555 1.03436 1.05392 1.07798 1.08381 1.08936 1.10192 1.11004 1.13135 1.14288 1.14817 1.17194 1.18206 1.20459 1.20986 1.22294 1.23702 1.29034 1.30783 1.32690 1.36788 1.41529 1.45976 1.46706 1.68205 1.75521 1.77478 22.28566 22.42321 22.49445 22.51065 22.52757 22.56800 22.57437 22.60161 22.61650 22.63997 22.65647 22.68180 22.70056 22.78289 31.50142 41.52704 41.55324 41.58551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.253393 -0.283898 -0.264809 -0.114519 -0.348444 -0.397699 0.249544 -0.413353 -0.657836 -0.649680 0.118347 0.347216 0.174353 -0.343706 -0.392083 -0.800491 -0.241321 -0.219686 0.263963 0.208863 0.230402 0.224997 0.254316 0.252710 0.204476 0.245566 0.219496 0.217902 0.260311 0.214276 0.265043 0.232385 0.290454 0.237948 0.206623 0.233024 0.228702 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 18 O O O N C C C C C C C C C C C C C C -0.253393 -0.283898 -0.264809 -0.114519 0.124383 0.057700 0.249544 0.093672 0.011702 0.042809 0.118347 0.347216 0.174353 -0.078663 -0.159698 -0.065466 -0.008297 0.009017 0.00000 1.07060865e+00 3.69162772e-01 5.96177182e-01 2.33531212e+02 8.43938699e+00 1.67373432e+02 1.42112162e+01 -8.15322792e+00 1.12715181e+02 -19.4861 -11.8696 -6.4179 -0.0007 -0.0004 0.0004 4.1697 25.4420 33.4398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.4314 25.2444 33.2965 40.8813 60.5750 86.9351 97.3217 126.7269 133.0448 164.5104 204.4508 211.7121 217.7774 225.6296 255.2143 295.6589 309.4822 321.7554 347.2903 367.4204 407.4011 428.9728 433.3990 480.7929 505.8493 524.5128 546.9771 558.8420 605.9750 653.1878 682.7370 733.1493 743.7644 757.8598 780.8619 788.6939 796.3839 812.3713 882.4310 888.2106 938.7750 958.1894 968.4839 992.2408 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