Gaussian 09 GINC-KIMIK2030 CBGUSER 000270640 EM64L-G09RevD.01 16-Mar-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 295.22480319999977 0 1 AuxInfo=1/0/N:13,14,20,21,15,16,17,18,8,9,19,10,12,11,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:34SFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s6;s3s6s8;s1;s9;s9;s10;s10;s12s15;s12s16;s7;s13s19;s14s19;s8;s8;s6;s15;s16;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26773.inp" -scrdir="/scratch/" chk=000270640.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270640 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 32 19 16 16 16 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 2 4 5 12 11 10 11 24 19 33 34 9 11 22 23 13 14 15 16 17 18 20 27 21 28 17 25 18 26 29 30 20 21 31 32 1.5861 1.4328 1.4343 1.7056 1.2115 1.4174 1.4236 1.0281 1.4082 1.0085 1.0082 1.4988 1.5174 1.1132 1.1179 1.4029 1.4058 1.418 1.4101 1.4031 1.4035 1.3923 1.0904 1.39 1.0915 1.3888 1.0876 1.3896 1.0976 1.0979 1.0982 1.4131 1.4148 1.0869 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 10 10 11 19 19 33 9 9 9 11 11 22 8 8 13 6 6 15 3 3 6 1 1 17 9 9 20 9 9 21 10 10 17 10 10 18 12 12 15 12 12 16 7 7 20 13 13 19 14 14 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 12 5 12 12 11 24 24 33 34 34 11 22 23 22 23 23 13 14 14 15 16 16 6 8 8 17 18 18 20 27 27 21 28 28 17 25 25 18 26 26 15 29 29 16 30 30 20 21 21 19 31 31 19 32 32 103.1479 102.9825 102.329 122.7235 111.619 111.1466 126.358 116.1202 117.4394 117.4454 117.4829 113.1496 114.3746 111.5991 109.8311 108.6028 107.822 104.0406 120.6155 119.9485 119.4314 117.2595 122.7248 120.0149 122.0739 123.214 114.6873 120.0499 120.3834 119.5646 120.7156 120.07 119.2136 120.7113 119.7466 119.542 119.466 120.749 119.7848 119.5201 120.2959 120.1838 120.6744 119.8172 119.507 120.7583 119.8843 119.3561 120.1032 120.0063 119.777 119.6772 119.9972 120.3114 119.6809 120.0258 120.2833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 11 11 24 24 10 10 24 24 33 33 34 34 11 11 22 22 23 23 9 9 22 22 23 23 8 8 14 14 8 8 13 13 6 6 16 16 6 6 15 15 1 1 18 18 1 1 17 17 9 9 27 27 9 9 28 28 10 10 25 25 10 10 26 26 7 7 21 21 7 7 20 20 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 12 12 12 12 12 12 10 10 10 10 11 11 11 11 19 19 19 19 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 17 18 17 18 17 18 15 16 15 16 3 8 3 8 20 21 20 21 13 14 13 14 13 14 3 6 3 6 3 6 20 27 20 27 21 28 21 28 17 25 17 25 18 26 18 26 15 29 15 29 16 30 16 30 19 31 19 31 19 32 19 32 12 29 12 29 12 30 12 30 13 31 13 31 14 32 14 32 90.535 -89.989 -159.7663 19.7096 -18.8006 160.6754 178.3118 -2.0168 1.7153 -178.6133 0.3973 178.6374 176.9539 -4.806 162.1418 -21.7394 21.8321 -162.0492 -112.3209 68.4626 11.4624 -167.7542 126.3071 -52.9094 -140.0699 41.7126 94.5557 -83.6618 -17.5982 164.1843 -179.8042 -0.1488 -0.5836 179.0718 179.8298 -0.2551 0.6039 -179.4809 179.3827 -0.7198 -0.2981 179.5994 -179.3952 0.766 0.2675 -179.5713 179.8162 0.2444 0.336 -179.2358 -179.8463 -0.257 -0.3678 179.2215 0.6486 179.2782 -179.0097 -0.3802 -0.6878 -179.5421 179.3969 0.5426 -0.0051 179.568 -179.9037 -0.3306 0.0664 -179.5251 179.9053 0.3138 175.4027 -3.2225 -0.725 -179.3502 -175.3864 3.4649 0.745 179.5964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 9920 LenP2D= 31434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00591 0.00902 0.00999 0.01417 0.01431 0.01502 0.01537 0.01588 0.01808 0.01858 0.01903 0.01943 0.01968 0.02031 0.02048 0.02062 0.02075 0.02099 0.02100 0.02128 0.02133 0.02136 0.02150 0.02154 0.02165 0.03430 0.04599 0.06278 0.10243 0.10760 0.13787 0.14079 0.15942 0.15969 0.15997 0.15998 0.16000 0.16000 0.16001 0.16004 0.16007 0.16100 0.16117 0.21597 0.22002 0.22200 0.22296 0.22894 0.23017 0.23338 0.24120 0.24413 0.24841 0.24868 0.25007 0.25021 0.25127 0.25755 0.26114 0.28958 0.29265 0.31838 0.32284 0.33359 0.33805 0.33913 0.33965 0.34334 0.34664 0.34815 0.35104 0.35139 0.35309 0.37527 0.40440 0.40686 0.41257 0.41755 0.42537 0.43186 0.44143 0.44200 0.44495 0.44717 0.45179 0.45637 0.45956 0.46252 0.46936 0.47546 0.49537 0.56569 0.74183 0.98341 1.03716 RFO step: Lambda=-1.62036537D-07. 1 2 3 0.00154624 0.00000183 0.00000000 0.00000327 0.00000312 0.00000312 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.52352 3.03745 3.03975 3.50714 2.38831 2.66540 2.64331 1.94145 2.63209 1.91967 1.91971 2.86983 2.92199 2.09010 2.09033 2.68615 2.68585 2.69514 2.69459 2.65857 2.65573 2.66021 2.07360 2.66046 2.07367 2.65290 2.07124 2.65954 2.06223 2.06737 2.06819 2.69664 2.69664 2.07258 2.07261 1.84299 1.83938 1.71751 2.13715 1.93923 1.93272 2.24754 2.04112 1.99453 2.11095 2.11061 2.06095 2.03957 1.94177 1.94171 1.84139 1.84211 1.84364 2.11648 2.11723 2.04942 2.04618 2.14231 2.09470 2.16228 2.11903 2.00188 2.05754 2.06860 2.15704 2.12400 2.08315 2.07600 2.12412 2.08309 2.07593 2.10586 2.09276 2.08456 2.08836 2.08168 2.11314 2.05253 2.11167 2.11891 2.06782 2.10819 2.10710 2.10934 2.11002 2.06382 2.10258 2.09204 2.08851 2.10242 2.09230 2.08840 1.56272 -1.57844 -2.79384 0.34818 -0.35794 2.78408 3.13655 -0.00111 -0.00651 3.13902 -0.00287 3.13904 3.14016 -0.00112 -3.11889 0.01904 -0.01762 3.12031 -1.56458 1.56515 0.55130 -2.60216 2.60180 -0.55166 3.13526 -0.00664 0.96744 -2.17446 -0.97959 2.16169 3.12589 -0.02472 -0.00428 3.12829 -3.12561 0.02533 0.00455 -3.12769 3.13816 0.00003 -0.00725 3.13780 -3.13757 0.00016 0.00806 -3.13740 3.13217 0.00359 -0.00987 -3.13846 -3.13123 -0.00268 0.01082 3.13937 0.00240 3.13324 -3.13020 0.00063 -0.00295 -3.13314 3.12933 -0.00086 0.00785 3.13638 -3.13718 -0.00865 -0.00958 -3.13813 3.13594 0.00739 3.13741 0.00656 -0.00061 -3.13147 -3.13714 -0.00693 0.00088 3.13110 -0.00012 0.00003 -0.00001 -0.00004 0.00007 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00017 0.00016 0.00018 -0.00009 0.00001 0.00020 -0.00006 0.00012 0.00012 0.00011 0.00019 -0.00023 0.00005 -0.00004 -0.00003 0.00010 0.00006 0.00001 0.00007 0.00005 0.00008 0.00004 0.00002 0.00004 0.00005 0.00004 0.00006 -0.00004 -0.00001 -0.00001 0.00002 0.00004 0.00005 0.00005 0.00007 0.00009 -0.00006 -0.00001 -0.00009 0.00002 0.00003 -0.00003 -0.00001 -0.00007 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-0.00006 0.00018 0.00004 -0.00001 -0.00015 -0.00019 -0.00004 0.00000 0.00015 -0.00049 0.00008 0.00004 0.00003 0.00000 -0.00010 0.00001 0.00003 -0.00004 -0.00005 -0.00004 0.00001 0.00005 -0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00021 -0.00012 -0.00003 -0.00005 -0.00012 0.00012 -0.00003 0.00009 -0.00006 -0.00001 -0.00003 0.00000 0.00005 0.00008 -0.00011 0.00002 -0.00009 0.00005 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00005 -0.00002 -0.00011 0.00013 0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00254 -0.00243 -0.00235 -0.00225 -0.00242 -0.00232 0.00073 0.00026 0.00012 -0.00035 0.00056 0.00090 0.00116 0.00150 0.00064 0.00068 -0.00071 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2.66531 2.64352 1.94142 2.63217 1.91974 1.91978 2.87003 2.92180 2.09012 2.09029 2.68612 2.68593 2.69522 2.69460 2.65863 2.65576 2.66027 2.07362 2.66051 2.07370 2.65290 2.07127 2.65958 2.06219 2.06736 2.06819 2.69663 2.69666 2.07262 2.07265 1.84326 1.83934 1.71743 2.13708 1.93902 1.93286 2.24755 2.04118 1.99446 2.11089 2.11056 2.06094 2.03960 1.94152 1.94169 1.84141 1.84230 1.84369 2.11662 2.11709 2.04942 2.04620 2.14238 2.09460 2.16223 2.11936 2.00159 2.05766 2.06854 2.15698 2.12399 2.08314 2.07602 2.12412 2.08310 2.07592 2.10595 2.09274 2.08449 2.08838 2.08173 2.11307 2.05251 2.11170 2.11889 2.06787 2.10813 2.10710 2.10937 2.11001 2.06381 2.10261 2.09206 2.08847 2.10242 2.09233 2.08838 1.55920 -1.58156 -2.79715 0.34527 -0.36143 2.78100 3.13733 -0.00087 -0.00643 3.13856 -0.00289 3.13909 3.14082 -0.00039 -3.11749 0.02067 -0.01964 3.11852 -1.56613 1.56377 0.54959 -2.60369 2.59998 -0.55330 3.13655 -0.00542 0.96902 -2.17295 -0.97816 2.16305 3.12616 -0.02434 -0.00418 3.12851 -3.12594 0.02518 0.00439 -3.12767 3.13751 -0.00046 -0.00737 3.13784 -3.13689 0.00095 0.00819 -3.13716 3.13253 0.00414 -0.00994 -3.13833 -3.13157 -0.00314 0.01090 3.13934 0.00239 3.13336 -3.13034 0.00063 -0.00280 -3.13311 3.12930 -0.00100 0.00794 3.13627 -3.13725 -0.00892 -0.00969 -3.13813 3.13573 0.00729 3.13764 0.00664 -0.00061 -3.13160 -3.13743 -0.00710 0.00082 3.13114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000018 0.006902 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.920957e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 2 4 5 12 11 10 11 24 19 33 34 9 11 22 23 13 14 15 16 17 18 20 27 21 28 17 25 18 26 29 30 20 21 31 32 1.8646 1.6074 1.6086 1.8559 1.2638 1.4105 1.3988 1.0274 1.3928 1.0158 1.0159 1.5186 1.5462 1.106 1.1062 1.4215 1.4213 1.4262 1.4259 1.4069 1.4054 1.4077 1.0973 1.4079 1.0973 1.4039 1.0961 1.4074 1.0913 1.094 1.0944 1.427 1.427 1.0968 1.0968 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 10 10 11 19 19 33 9 9 9 11 11 22 8 8 13 6 6 15 3 3 6 1 1 17 9 9 20 9 9 21 10 10 17 10 10 18 12 12 15 12 12 16 7 7 20 13 13 19 14 14 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 12 5 12 12 11 24 24 33 34 34 11 22 23 22 23 23 13 14 14 15 16 16 6 8 8 17 18 18 20 27 27 21 28 28 17 25 25 18 26 26 15 29 29 16 30 30 20 21 21 19 31 31 19 32 32 105.5955 105.3885 98.4062 122.4494 111.1099 110.7368 128.7743 116.9476 114.278 120.9486 120.929 118.0836 116.8588 111.2553 111.2519 105.5037 105.5453 105.6326 121.2653 121.3084 117.423 117.2373 122.7452 120.0172 123.8893 121.4117 114.699 117.8886 118.522 123.5894 121.6965 119.3556 118.946 121.7033 119.3524 118.9421 120.6569 119.9063 119.4365 119.6541 119.2715 121.074 117.6011 120.9898 121.4048 118.4773 120.7906 120.7278 120.8563 120.8954 118.2479 120.4689 119.8652 119.663 120.4599 119.8802 119.6567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 11 11 24 24 10 10 24 24 33 33 34 34 11 11 22 22 23 23 9 9 22 22 23 23 8 8 14 14 8 8 13 13 6 6 16 16 6 6 15 15 1 1 18 18 1 1 17 17 9 9 27 27 9 9 28 28 10 10 25 25 10 10 26 26 7 7 21 21 7 7 20 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 12 12 12 12 12 12 10 10 10 10 11 11 11 11 19 19 19 19 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 17 18 17 18 17 18 15 16 15 16 3 8 3 8 20 21 20 21 13 14 13 14 13 14 3 6 3 6 3 6 20 27 20 27 21 28 21 28 17 25 17 25 18 26 18 26 15 29 15 29 16 30 16 30 19 31 19 31 19 32 19 32 12 29 12 29 12 30 12 30 13 31 13 31 14 32 14 89.5375 -90.4379 -160.0751 19.9495 -20.5085 159.516 179.7113 -0.0634 -0.373 179.8523 -0.1647 179.8535 179.9177 -0.0641 -178.6994 1.0908 -1.0096 178.7806 -89.6436 89.6763 31.5871 -149.093 149.0721 -31.608 179.6374 -0.3803 55.4303 -124.5874 -56.1266 123.8557 179.1004 -1.4166 -0.245 179.238 -179.0845 1.4512 0.2606 -179.2037 179.8036 0.0015 -0.4152 179.7827 -179.7698 0.0091 0.4616 -179.7596 179.4603 0.2057 -0.5656 -179.8203 -179.406 -0.1536 0.6201 179.8725 0.1377 179.5213 -179.3473 0.0363 -0.1689 -179.5156 179.2975 -0.0492 0.4498 179.7012 -179.7472 -0.4958 -0.5488 -179.8017 179.6764 0.4235 179.7604 0.3756 -0.0352 -179.42 -179.7451 -0.3969 0.0505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.22480319999977 AuxInfo=1/0/N:13,14,20,21,15,16,17,18,8,9,19,10,12,11,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:34SFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s6;s3s6s8;s1;s9;s9;s10;s10;s12s15;s12s16;s7;s13s19;s14s19;s8;s8;s6;s15;s16;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.586107 0.000000 6.792814 7.291917 0.000000 1.432831 2.366986 7.034377 0.000000 1.434297 2.365394 7.765961 2.516373 0.000000 5.923923 6.451134 2.307762 6.601758 6.564883 0.000000 10.989521 11.830522 7.553273 11.821792 10.978518 6.268435 0.000000 8.317252 8.787893 2.404985 8.852889 9.026776 2.476551 5.713144 0.000000 8.711292 9.317804 3.584791 9.362713 9.210880 2.890696 4.214825 1.498819 0.000000 4.507838 5.090600 2.909428 5.208882 5.198959 1.417408 7.260972 3.840101 4.260366 0.000000 6.900569 7.404749 1.211474 7.366751 7.701659 1.423561 6.510514 1.517369 2.534965 2.535340 0.000000 1.705569 2.565143 5.206081 2.600522 2.594456 4.218534 9.501085 6.618284 7.019141 2.802274 5.220345 0.000000 9.228254 9.723574 4.715809 10.045837 9.591889 3.558320 3.711365 2.521133 1.402861 4.876606 3.563422 7.560604 0.000000 8.902933 9.721510 4.027864 9.458631 9.337661 3.506914 3.709696 2.515225 1.405769 4.682074 3.185724 7.266482 2.425346 0.000000 3.991021 4.589471 4.308513 5.006011 4.335568 2.420967 7.274019 4.872689 4.976025 1.418042 3.776940 2.426016 5.292570 5.357518 0.000000 3.995782 4.590048 2.798498 4.355963 5.003804 2.481610 8.451488 4.522573 5.221156 1.410092 3.024178 2.428119 6.033810 5.542898 2.449423 0.000000 2.697076 3.384710 5.264452 3.860776 2.957641 3.696113 8.461618 6.172408 6.338061 2.424276 4.952898 1.403072 6.676575 6.632695 1.388800 2.806600 0.000000 2.701898 3.383985 4.133687 2.977741 3.861848 3.735432 9.483257 5.902825 6.530473 2.418763 4.411507 1.403505 7.272675 6.781787 2.804209 1.389624 2.425217 0.000000 10.043592 10.829103 6.181089 10.837090 10.178004 4.972480 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2.816511 5.287290 2.859493 2.854105 4.192146 9.155192 6.621582 6.929267 2.782972 5.214364 0.000000 9.080791 9.287592 4.625106 10.066340 9.568766 3.454519 3.735697 2.562719 1.421452 4.691628 3.477083 7.287416 0.000000 9.076027 9.753240 4.629487 9.941166 9.424411 3.449341 3.736057 2.563121 1.421290 4.688354 3.477823 7.284823 2.429302 0.000000 4.108243 4.743047 4.390453 5.241308 4.520089 2.421741 6.758169 4.861627 4.801356 1.426209 3.768524 2.404192 5.088989 5.078110 0.000000 4.123183 4.764887 2.897122 4.544040 5.247226 2.489655 8.440945 4.583278 5.273674 1.425914 3.059675 2.416985 5.846765 5.849066 2.470224 0.000000 2.804672 3.560376 5.387602 4.106859 3.132610 3.718945 7.932481 6.195118 6.204083 2.459001 4.980493 1.406852 6.453119 6.446070 1.403853 2.855496 0.000000 2.812505 3.577597 4.251627 3.152551 4.105650 3.758874 9.411285 5.976882 6.576309 2.449426 4.463178 1.405352 7.066673 7.070375 2.835745 1.407369 2.478283 0.000000 9.932706 10.342470 6.517100 11.076434 10.043628 4.879177 1.392843 4.396816 2.878246 5.928228 5.269474 8.252329 2.460740 2.460744 5.853567 7.283814 7.135646 8.351930 0.000000 9.649134 9.843216 5.933665 10.778424 9.927828 4.440559 2.452580 3.863564 2.470821 5.533791 4.729085 7.933740 1.407725 2.816410 5.603624 6.822780 6.909125 7.932084 1.426998 0.000000 9.644397 10.287113 5.937161 10.660446 9.787348 4.436435 2.453058 3.863976 2.470874 5.530868 4.729673 7.931145 2.816537 1.407854 5.593462 6.824668 6.902262 7.935270 1.427002 2.449531 0.000000 9.017701 9.305453 2.692151 9.606549 9.887421 3.189963 6.279747 1.106035 2.178863 4.481782 2.128021 7.186259 2.732496 3.427971 5.546196 5.066771 6.840726 6.455491 4.910942 4.117822 4.612824 0.000000 9.014457 9.645125 2.697170 9.511655 9.786641 3.186037 6.280348 1.106158 2.178914 4.479475 2.128671 7.184574 3.427754 2.733290 5.539282 5.068739 6.836226 6.458526 4.911347 4.612658 4.118727 1.762457 0.000000 6.542501 7.060025 3.212933 7.465532 7.060442 1.027370 5.108153 2.511345 2.251252 2.087647 2.047879 4.718369 2.758479 2.746154 2.553213 3.388528 3.954247 4.536786 3.900900 3.549577 3.539838 3.296778 3.289590 0.000000 4.968982 5.531209 4.898404 6.212297 5.116270 2.635804 5.776121 4.817488 4.415793 2.189558 4.031213 3.402386 4.567343 4.548439 1.096050 3.462344 2.164380 3.931780 4.981173 4.845617 4.827420 5.547794 5.536923 2.315477 0.000000 4.993424 5.567130 2.173234 5.157060 6.223866 2.732493 8.851414 4.297028 5.270665 2.178489 2.762392 3.417928 5.946642 5.952394 3.453564 1.091283 3.946580 2.181058 7.604621 7.076833 7.081657 4.657338 4.662547 3.746812 4.356434 0.000000 9.105110 9.120036 4.519121 10.056461 9.719181 3.649736 4.613297 2.768861 2.180337 4.807293 3.533585 7.334742 1.097300 3.428123 5.313705 5.816941 6.616407 7.026741 3.447457 2.163557 3.913752 2.535673 3.752727 3.173480 4.931139 5.838140 0.000000 9.097158 9.951505 4.527344 9.831906 9.464289 3.641388 4.613837 2.769563 2.180189 4.802060 3.535139 7.330667 3.428162 1.097340 5.295602 5.821520 6.604662 7.033876 3.447489 3.913659 2.163662 3.753270 2.536759 3.154750 4.900340 5.848981 4.342009 0.000000 2.923894 3.610475 6.429820 4.419468 2.685027 4.603956 8.027933 7.040252 6.867333 3.458954 5.931063 2.181971 7.008655 6.996147 2.183626 3.949277 1.094004 3.463437 7.400535 7.270207 7.257790 7.709703 7.701843 4.659461 2.512681 5.040445 7.225309 7.204170 0.000000 2.934186 3.637279 4.703032 2.708392 4.423732 4.662606 10.467427 6.702912 7.453609 3.448493 5.158956 2.178874 7.983388 7.988441 3.929958 2.180028 3.462673 1.094437 9.376292 8.920495 8.924929 7.104266 7.108408 5.515961 5.026008 2.529860 7.878838 7.888444 4.356015 0.000000 10.083648 10.097415 6.693922 11.283204 10.334156 5.201644 2.695111 4.735116 3.458584 6.189012 5.533414 8.435232 2.173067 3.913104 6.159549 7.460380 7.383894 8.501665 2.188223 1.096762 3.446923 4.816274 5.557281 4.344492 5.378759 7.749823 2.484963 5.010342 7.667156 9.488343 0.000000 10.075925 10.856683 6.699607 11.082280 10.093219 5.195617 2.695782 4.735795 3.458711 6.184645 5.534482 8.431222 3.913250 2.173359 6.143408 7.463733 7.372799 8.507263 2.188173 3.446896 1.096780 5.557704 4.817544 4.330566 5.349880 7.757913 5.010454 2.485306 7.646536 9.496065 4.359317 0.000000 11.109924 11.618494 8.441621 12.341375 10.943465 6.663873 1.015846 6.372231 4.872190 7.545873 7.191406 9.576039 4.560193 4.070264 7.200439 8.944549 8.329432 9.880306 2.104103 3.376544 2.671525 6.961372 6.737898 5.655992 6.199084 9.378898 5.509080 4.774165 8.368084 10.940923 3.707897 2.481806 0.000000 11.111465 11.340288 8.438944 12.412667 11.031725 6.664755 1.015867 6.371384 4.871573 7.546191 7.190216 9.576223 4.069144 4.560118 7.204774 8.942306 8.332141 9.877190 2.103923 2.670439 3.376800 6.736384 6.961237 5.659282 6.207907 9.375159 4.772746 5.509247 8.374402 10.937052 2.480363 3.708554 1.742281 0.000000 0.5486249 0.1039610 0.0926489 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 9902 LenP2D= 31254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.06D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1372.18703079645 -1372.11138967902 0.075641117437 -1372.65779369925 -0.546404020231 -1372.69143701095 -0.033643311700 -1372.84762609406 -0.156189083109 -1372.86028668697 -0.012660592914 -1372.86301984907 -0.002733162099 -1372.86324197197 -0.000222122897 -1372.86326918050 -0.000027208529 -1372.86327311975 -0.000003939250 -1372.86324107335 0.000032046394 -1372.86324111147 -0.000000038114 -1372.86324126016 -0.000000148696 -1372.86324142383 -0.000000163672 -1372.86324143953 -0.000000015693 -1372.86324144085 -0.000000001326 -1372.86324144087 -0.000000000018 -1372.86324144088 -0.000000000005 -1372.86324144 18 1.369535575859e+03 -6.637024483639e+03 2.188089021530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98807643e+00 5.67789008e-01 -1.18926654e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 9 8 8 8 7 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 0.090886544 -0.028793942 -0.003745560 -0.061339282 -0.079093214 -0.100191646 -0.032757814 -0.042218690 0.050634183 -0.083033879 -0.053984913 0.171054801 -0.010096776 0.185592914 -0.063021218 -0.000945435 -0.000448054 0.001693980 -0.010086215 -0.003650601 0.000414990 0.010914983 -0.017065115 0.002443831 -0.002458852 -0.008045436 -0.002963558 0.018672436 -0.002744383 -0.006685505 0.020762847 0.039894863 -0.046642838 0.059914531 -0.022475891 -0.002313262 -0.002893140 -0.001972048 -0.004259718 -0.003543869 -0.001344622 0.005379480 0.001012264 -0.003401611 0.003267015 0.002277627 -0.011401070 0.009776058 -0.006690232 0.014561788 -0.011242761 -0.014373107 -0.003976603 0.007478790 0.012982757 0.011559486 -0.002223903 0.003532051 0.004797470 -0.001755604 0.002606509 0.003608863 0.000527849 -0.001712301 0.004245378 0.000596516 -0.008047060 0.004128854 -0.002746482 0.001131334 -0.003105486 0.003313777 0.003785094 0.001935883 -0.003059790 -0.000825377 0.004837366 -0.003857411 -0.001075043 -0.003318717 -0.003012748 -0.001291907 -0.001178359 0.003131449 -0.000407000 -0.000987726 0.001269630 0.000656693 0.001169284 -0.001051727 0.002995920 0.002290214 -0.005324163 0.002201189 0.003984375 0.004108997 0.002891445 0.005419102 0.010414510 0.004353066 0.001180640 -0.011407962 0.185592914 0.034789507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1372.96683731681 -1372.96718541106 -0.000348094251 -1372.96711853599 0.000066875073 -1372.96718852144 -0.000069985449 -1372.96719079156 -0.000002270122 -1372.96719965847 -0.000008866914 -1372.96719662668 0.000003031797 -1372.96720007430 -0.000003447620 -1372.96719997257 0.000000101731 -1372.96720008710 -0.000000114539 -1372.96720011245 -0.000000025350 -1372.96720011279 -0.000000000333 -1372.96720011285 -0.000000000063 -1372.96720011285 -0.000000000004 -1372.96720011 14 1.367283674659e+03 -6.549430515468e+03 2.146199587884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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-0.02694 -0.20802 1.17432 0.81416 0.74454 0.53955 0.83185 0.88274 0.91752 0.23522 0.13483 0.13158 1.17432 0.81416 0.74447 0.53932 0.83427 0.89990 0.89797 0.24428 0.19504 0.06274 0.50583 0.23591 0.50583 0.23624 0.48551 0.16398 0.51259 0.24032 0.50129 0.17302 0.51540 0.24569 0.51545 0.24575 0.50646 0.20826 0.50609 0.20913 0.51435 0.26178 0.51438 0.26191 0.49449 0.19433 0.49446 0.19419 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 S F O O O N 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 1.088005 -0.350059 -0.247345 -0.481511 -0.486192 -0.456843 -0.690831 -0.659114 0.382204 0.495182 0.191222 -0.137787 -0.365122 -0.366096 -0.425041 -0.316011 -0.187734 -0.209180 0.477694 -0.406316 -0.406467 0.258266 0.257922 0.350505 0.247087 0.325684 0.238904 0.238795 0.285282 0.284788 0.223868 0.223712 0.311174 0.311355 0.00000 4.75010925e+00 9.97272968e-01 -3.15083969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.0736 2.5348 -0.8009 12.3628 -156.7865 -131.6549 -126.8866 26.7433 -9.9933 -0.0434 -18.3438 6.7877 11.5561 26.7433 -9.9933 -0.0434 510.9810 40.0872 16.0075 113.6408 24.6353 -5.6648 93.6953 6.5886 -14.5523 -14.7838 -13068.5909 -2026.1887 -619.2487 1325.5687 -24.7588 627.2585 212.6197 111.6459 171.9616 -2008.2104 -1966.5704 -405.8379 -35.6886 21.7346 176.3489 0 -1372.9672001 7.371E-9 3.631E-5 -13.6381941,5.0465249,8.5916691,19.8830089,-7.4297852,-0.0322857 C01 [X(C14H13F1N2O3S1)] 4.7501092 0.997273 -0.315084 @ 0.000035499 -0.000030002 -0.000160477 0.000039506 0.000064701 0.000102629 -0.000027168 -0.000072463 0.000008033 -0.000010975 -0.000021452 0.000024010 -0.000017056 -0.000009392 0.000030819 -0.000094024 0.000015145 -0.000003767 -0.000050829 0.000028381 0.000005195 0.000053205 -0.000019235 0.000026217 -0.000009736 -0.000039106 -0.000025309 0.000113198 -0.000018367 0.000050591 -0.000000702 0.000080070 -0.000039741 -0.000122005 0.000024069 0.000021137 0.000003889 0.000006067 0.000003279 -0.000006360 0.000015387 0.000010779 -0.000065909 0.000020722 -0.000002499 -0.000029556 -0.000006037 -0.000015418 0.000067907 -0.000028094 -0.000054365 0.000059594 -0.000011154 0.000022337 0.000015667 -0.000004743 0.000001448 0.000004534 0.000010813 0.000011716 0.000002822 0.000000743 0.000001675 -0.000013001 0.000012795 -0.000016081 -0.000016817 -0.000000869 -0.000011068 0.000026293 -0.000015007 -0.000016206 0.000009718 0.000003075 -0.000001367 -0.000008280 0.000004703 0.000000282 0.000000156 0.000002232 -0.000005180 0.000002776 -0.000009613 0.000002163 0.000001857 0.000004463 0.000007176 -0.000010858 0.000003520 -0.000004246 0.000001760 0.000004178 -0.000002202 0.000006450 -0.000002034 0.000009261 0.000020050 -0.000006117 0.000017612 0.000018399 -0.000007377 0.000001567 295.22480319999977 AuxInfo=1/0/N:13,14,20,21,15,16,17,18,8,9,19,10,12,11,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:34SFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s6;s3s6s8;s1;s9;s9;s10;s10;s12s15;s12s16;s7;s13s19;s14s19;s8;s8;s6;s15;s16;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000270640 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H13FN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.22480319999977 0 1 AuxInfo=1/0/N:13,14,20,21,15,16,17,18,8,9,19,10,12,11,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:34SFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s6;s3s6s8;s1;s9;s9;s10;s10;s12s15;s12s16;s7;s13s19;s14s19;s8;s8;s6;s15;s16;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27571.inp" -scrdir="/scratch/" chk=000270640-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270640 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 32 19 16 16 16 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 2 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 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| 0.000224 0.000060 0.112452 0.029470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.519084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.9800351719 244 568 244 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.22480319999977 AuxInfo=1/0/N:13,14,20,21,15,16,17,18,8,9,19,10,12,11,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:34SFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s6;s3s6s8;s1;s9;s9;s10;s10;s12s15;s12s16;s7;s13s19;s14s19;s8;s8;s6;s15;s16;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.864563 0.000000 7.019519 7.522139 0.000000 1.607351 2.769771 7.306841 0.000000 1.608566 2.766925 8.097858 2.818797 0.000000 6.047776 6.589753 2.350599 6.809774 6.767200 0.000000 10.732759 11.114063 7.878803 11.973674 10.667677 6.119675 0.000000 8.473316 8.945540 2.454622 9.095532 9.240937 2.480922 5.789657 0.000000 8.769930 9.228984 3.778854 9.611187 9.305763 2.818111 4.271086 1.518646 0.000000 4.638856 5.251112 2.987221 5.429214 5.418448 1.410466 7.044121 3.853102 4.192976 0.000000 7.046906 7.555183 1.263838 7.589072 7.928859 1.398779 6.622971 1.546248 2.611317 2.533202 0.000000 1.855899 2.816510 5.287291 2.859492 2.854105 4.192146 9.155192 6.621582 6.929267 2.782972 5.214364 0.000000 9.080791 9.287592 4.625105 10.066340 9.568766 3.454519 3.735697 2.562718 1.421451 4.691628 3.477083 7.287416 0.000000 9.076027 9.753239 4.629487 9.941165 9.424411 3.449341 3.736057 2.563121 1.421290 4.688354 3.477823 7.284823 2.429302 0.000000 4.108243 4.743046 4.390454 5.241308 4.520090 2.421741 6.758168 4.861628 4.801357 1.426209 3.768524 2.404192 5.088989 5.078110 0.000000 4.123184 4.764887 2.897122 4.544040 5.247227 2.489655 8.440945 4.583278 5.273675 1.425915 3.059675 2.416986 5.846765 5.849066 2.470225 0.000000 2.804672 3.560376 5.387602 4.106859 3.132610 3.718944 7.932480 6.195117 6.204083 2.459001 4.980493 1.406852 6.453118 6.446069 1.403852 2.855496 0.000000 2.812505 3.577596 4.251627 3.152550 4.105650 3.758873 9.411285 5.976882 6.576309 2.449426 4.463178 1.405352 7.066673 7.070375 2.835745 1.407369 2.478282 0.000000 9.932706 10.342470 6.517100 11.076434 10.043629 4.879177 1.392843 4.396816 2.878246 5.928228 5.269475 8.252329 2.460740 2.460744 5.853567 7.283814 7.135646 8.351930 0.000000 9.649135 9.843216 5.933665 10.778423 9.927828 4.440559 2.452579 3.863564 2.470821 5.533791 4.729085 7.933740 1.407726 2.816410 5.603624 6.822780 6.909124 7.932084 1.426998 0.000000 9.644397 10.287113 5.937161 10.660445 9.787348 4.436435 2.453059 3.863976 2.470875 5.530867 4.729673 7.931145 2.816537 1.407854 5.593461 6.824668 6.902261 7.935269 1.427003 2.449531 0.000000 9.017701 9.305453 2.692151 9.606549 9.887421 3.189964 6.279746 1.106035 2.178863 4.481782 2.128021 7.186259 2.732495 3.427971 5.546197 5.066771 6.840725 6.455492 4.910942 4.117822 4.612824 0.000000 9.014457 9.645125 2.697170 9.511655 9.786642 3.186038 6.280348 1.106157 2.178914 4.479475 2.128671 7.184574 3.427754 2.733289 5.539283 5.068739 6.836225 6.458527 4.911346 4.612658 4.118727 1.762457 0.000000 6.542501 7.060025 3.212934 7.465532 7.060443 1.027370 5.108153 2.511345 2.251252 2.087647 2.047879 4.718369 2.758479 2.746154 2.553213 3.388529 3.954246 4.536786 3.900900 3.549578 3.539838 3.296778 3.289590 0.000000 4.968982 5.531209 4.898405 6.212296 5.116270 2.635804 5.776121 4.817489 4.415794 2.189558 4.031214 3.402386 4.567343 4.548439 1.096050 3.462345 2.164379 3.931780 4.981174 4.845617 4.827420 5.547795 5.536924 2.315477 0.000000 4.993424 5.567130 2.173234 5.157059 6.223866 2.732493 8.851413 4.297028 5.270665 2.178489 2.762392 3.417929 5.946642 5.952394 3.453564 1.091283 3.946579 2.181058 7.604621 7.076833 7.081657 4.657339 4.662548 3.746812 4.356434 0.000000 9.105110 9.120036 4.519122 10.056461 9.719181 3.649736 4.613296 2.768861 2.180337 4.807293 3.533585 7.334743 1.097300 3.428123 5.313705 5.816941 6.616407 7.026741 3.447457 2.163557 3.913752 2.535673 3.752726 3.173480 4.931140 5.838140 0.000000 9.097159 9.951505 4.527345 9.831906 9.464290 3.641388 4.613837 2.769563 2.180189 4.802060 3.535140 7.330667 3.428162 1.097339 5.295603 5.821520 6.604662 7.033876 3.447489 3.913659 2.163662 3.753270 2.536759 3.154750 4.900341 5.848981 4.342009 0.000000 2.923895 3.610475 6.429821 4.419468 2.685028 4.603956 8.027933 7.040252 6.867334 3.458954 5.931064 2.181971 7.008655 6.996147 2.183626 3.949277 1.094004 3.463437 7.400535 7.270207 7.257789 7.709703 7.701843 4.659460 2.512681 5.040445 7.225310 7.204170 0.000000 2.934186 3.637278 4.703033 2.708392 4.423732 4.662607 10.467428 6.702913 7.453610 3.448494 5.158957 2.178874 7.983388 7.988440 3.929959 2.180029 3.462674 1.094438 9.376292 8.920495 8.924929 7.104267 7.108409 5.515961 5.026008 2.529860 7.878838 7.888445 4.356015 0.000000 10.083647 10.097414 6.693922 11.283203 10.334156 5.201644 2.695110 4.735116 3.458584 6.189011 5.533415 8.435232 2.173068 3.913105 6.159548 7.460379 7.383893 8.501665 2.188223 1.096762 3.446924 4.816274 5.557281 4.344492 5.378759 7.749823 2.484963 5.010342 7.667156 9.488343 0.000000 10.075925 10.856683 6.699607 11.082280 10.093220 5.195618 2.695783 4.735795 3.458711 6.184645 5.534482 8.431222 3.913250 2.173359 6.143409 7.463734 7.372799 8.507263 2.188173 3.446896 1.096780 5.557704 4.817544 4.330566 5.349881 7.757913 5.010454 2.485305 7.646536 9.496065 4.359317 0.000000 11.109925 11.618494 8.441622 12.341375 10.943466 6.663873 1.015847 6.372231 4.872190 7.545873 7.191407 9.576040 4.560194 4.070264 7.200440 8.944549 8.329432 9.880306 2.104103 3.376544 2.671525 6.961372 6.737898 5.655992 6.199085 9.378898 5.509080 4.774165 8.368085 10.940924 3.707898 2.481806 0.000000 11.111465 11.340288 8.438944 12.412666 11.031725 6.664755 1.015867 6.371383 4.871573 7.546190 7.190216 9.576223 4.069145 4.560118 7.204774 8.942306 8.332140 9.877189 2.103922 2.670438 3.376800 6.736383 6.961237 5.659282 6.207907 9.375159 4.772746 5.509246 8.374401 10.937052 2.480363 3.708554 1.742282 0.000000 C14H13FN2O3S 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 0 295.22480319999977 AuxInfo=1/0/N:13,14,20,21,15,16,17,18,8,9,19,10,12,11,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:34SFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s6;s3s6s8;s1;s9;s9;s10;s10;s12s15;s12s16;s7;s13s19;s14s19;s8;s8;s6;s15;s16;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5486248 0.1039610 0.0926489 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= 12246 NPrTT= 62607 LenC2= 9902 LenP2D= 31254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.06D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1372.23875763827 -1372.36564571322 -0.126888074943 -1369.74771145368 2.617934259541 -1372.37625142697 -2.628539973291 -1370.87604052632 1.500210900650 -1372.87932999669 -2.003289470373 -1372.93625601824 -0.056926021552 -1372.96067306479 -0.024417046547 -1372.96528237246 -0.004609307671 -1372.96667509322 -0.001392720758 -1372.96705027484 -0.000375181623 -1372.96707440497 -0.000024130130 -1372.96721901042 -0.000144605447 -1372.96719896223 0.000020048184 -1372.96722086058 -0.000021898346 -1372.96722171113 -0.000000850552 -1372.96722189559 -0.000000184460 -1372.96722195662 -0.000000061030 -1372.96722196511 -0.000000008492 -1372.96722196551 -0.000000000392 -1372.96722196608 -0.000000000578 -1372.96722196610 -0.000000000013 -1372.96722196610 -0.000000000006 -1372.96722197 23 1.367283430722e+03 -6.549430126122e+03 2.146199438262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084214. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 6.62D+02 1.46D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 3.18D+02 5.55D+00. 102 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.07D+00 4.20D-01. 102 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.05D-03 1.48D-02. 86 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.13D-06 1.12D-04. 18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.31D-10 1.34D-06. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.92D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.975 -8.246 223.752 2.839 1.874 137.142 470.263 -40.514 551.614 9.636 7.345 302.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2670.700S 2018-03-16T19:09:02.000+01:00 -88.33181 -24.24683 -18.80201 -18.80168 -18.76194 -14.06774 -14.03071 -10.03019 -9.99510 -9.98075 -9.97572 -9.95687 -9.95340 -9.94936 -9.93754 -9.93053 -9.92952 -9.92776 -9.92763 -9.92350 -9.92339 -7.92249 -5.94239 -5.94081 -5.93966 -1.04903 -0.98718 -0.97690 -0.92017 -0.89297 -0.86393 -0.82241 -0.79040 -0.74429 -0.72286 -0.71682 -0.69704 -0.66743 -0.64509 -0.60740 -0.58615 -0.58008 -0.56106 -0.54295 -0.52389 -0.49936 -0.49656 -0.49527 -0.46263 -0.45943 -0.44813 -0.43524 -0.43468 -0.42352 -0.42102 -0.41287 -0.40620 -0.40450 -0.39455 -0.39231 -0.37779 -0.37198 -0.36177 -0.34816 -0.34651 -0.34030 -0.32062 -0.31753 -0.31238 -0.30429 -0.29509 -0.29478 -0.27919 -0.27432 -0.26727 -0.26669 -0.24874 -0.23270 -0.23000 -0.19401 -0.14485 -0.10028 -0.07685 -0.06549 -0.05765 -0.04512 -0.02572 -0.00298 0.00697 0.03697 0.04938 0.06851 0.06924 0.07452 0.07833 0.08490 0.09328 0.12332 0.12824 0.13254 0.13402 0.13580 0.13746 0.13762 0.14754 0.15277 0.15920 0.18224 0.19489 0.20040 0.20148 0.21941 0.22722 0.23195 0.24941 0.25944 0.26156 0.26826 0.28092 0.28663 0.28755 0.29038 0.29374 0.29932 0.30452 0.31451 0.32103 0.32732 0.32999 0.33611 0.33882 0.34229 0.35251 0.35484 0.35727 0.36341 0.37261 0.38117 0.38700 0.38915 0.40003 0.40207 0.40655 0.40956 0.41483 0.42096 0.42505 0.42857 0.44278 0.46493 0.46603 0.47659 0.48849 0.49549 0.50176 0.51518 0.53482 0.54414 0.57582 0.58569 0.59097 0.60744 0.61011 0.61381 0.61484 0.62534 0.62840 0.66128 0.66866 0.67352 0.68405 0.69554 0.70569 0.71190 0.72937 0.75178 0.77514 0.78010 0.78929 0.79220 0.80082 0.82599 0.84674 0.85780 0.88027 0.89670 0.90687 0.91450 0.91796 0.92164 0.92507 0.93420 0.93695 0.95078 0.97297 0.98215 0.98748 1.01543 1.01766 1.07051 1.07489 1.09014 1.09615 1.14995 1.16632 1.17439 1.23389 1.27069 1.31058 1.33943 1.35388 1.36267 1.38307 1.41133 1.42779 1.44674 1.46425 1.67481 1.74087 4.98392 5.03492 5.07204 7.26881 22.24883 22.29734 22.42340 22.50562 22.52614 22.53457 22.55467 22.58664 22.60785 22.65954 22.67684 22.67794 22.73713 22.76119 31.47036 31.48925 41.40342 41.40954 41.53034 52.86074 191.49714 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 S F O O O N 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 1.088079 -0.350065 -0.247447 -0.481492 -0.486180 -0.456918 -0.690747 -0.658931 0.382254 0.495110 0.191399 -0.138141 -0.365081 -0.366187 -0.424887 -0.316040 -0.187672 -0.209044 0.477677 -0.406314 -0.406498 0.258208 0.257846 0.350513 0.247074 0.325640 0.238892 0.238779 0.285316 0.284768 0.223861 0.223700 0.311173 0.311359 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 19 20 21 S F O O O N N C C C C C C C C C C C C C C 1.088079 -0.350065 -0.247447 -0.481492 -0.486180 -0.106405 -0.068215 -0.142877 0.382254 0.495110 0.191399 -0.138141 -0.126189 -0.127408 -0.177813 0.009600 0.097644 0.075723 0.477677 -0.182454 -0.182799 0.00000 4.67758441e+00 -1.31212307e+00 -2.38325882e-01 2.89975146e+02 -8.24552518e+00 2.23752462e+02 2.83867576e+00 1.87423075e+00 1.37142439e+02 0.0011 0.0016 0.0017 1.9392 2.9479 6.1096 14.3442 28.2194 30.6589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5291 28.0038 30.6575 32.0818 45.9776 73.3549 88.7413 106.9332 129.4141 165.0872 184.7192 216.1296 233.9639 280.7674 289.0621 305.2259 326.4124 347.5596 362.1254 386.3650 388.0345 391.1853 392.6381 410.8105 413.2023 428.0898 493.4177 507.4812 539.2409 555.4482 564.5257 572.6895 616.5447 639.2335 678.2566 716.1301 726.3767 727.1733 786.4102 822.5344 823.6040 830.1502 833.6186 850.5962 856.0044 861.5505 912.4032 923.2836 946.0161 959.4670 962.2655 982.1243 991.7047 1000.4856 1001.7731 1020.0270 1050.3256 1123.1299 1128.8138 1166.9644 1178.5514 1185.7348 1191.0361 1219.0414 1272.7241 1289.7094 1299.4536 1321.0766 1322.1508 1373.8890 1384.2322 1415.8905 1437.5573 1443.1253 1473.8250 1503.0440 1522.0403 1575.5048 1586.7623 1597.8030 1621.8923 1633.7868 1647.4522 3004.2244 3056.2899 3114.3994 3115.9834 3135.9421 3136.1795 3142.2107 3162.1952 3170.3245 3194.3152 3453.1307 3564.5319 3703.4223 7.1366 4.0352 6.3300 6.7882 5.2936 5.5103 8.4717 8.5401 6.3034 9.0882 7.1924 8.3654 11.4841 2.2462 9.0668 7.0943 10.7258 6.7657 7.1753 1.0527 2.4640 1.6596 2.6811 2.6872 3.0028 12.2120 4.0667 3.4221 5.5218 6.6072 4.1662 3.6000 7.1390 6.7241 5.4386 2.4888 3.0786 1.3901 4.0703 1.2879 2.1209 5.6084 1.3522 9.6393 4.2890 1.4739 2.0836 5.2432 1.4139 1.3516 1.3525 5.5166 16.0159 2.8293 1.3312 1.4369 2.4345 1.3056 1.2582 3.6529 1.1303 1.1357 1.1007 2.2209 1.9346 1.6196 1.3826 1.2767 3.1909 4.1286 5.0295 5.0344 3.4210 1.1046 2.2702 2.3719 3.1278 6.5682 7.0222 5.0185 6.1317 2.5343 1.5983 1.0609 1.0995 1.0872 1.0872 1.0963 1.0903 1.0974 1.0915 1.0959 1.0956 1.0762 1.0452 1.1040 0.0007 0.0019 0.0035 0.0041 0.0066 0.0175 0.0393 0.0575 0.0622 0.1459 0.1446 0.2302 0.3704 0.1043 0.4464 0.3894 0.6733 0.4815 0.5544 0.0926 0.2186 0.1496 0.2435 0.2672 0.3021 1.3186 0.5833 0.5193 0.9460 1.2010 0.7823 0.6957 1.5989 1.6188 1.4741 0.7520 0.9570 0.4331 1.4831 0.5134 0.8476 2.2772 0.5536 4.1090 1.8516 0.6446 1.0220 2.6334 0.7455 0.7331 0.7379 3.1351 9.2804 1.6686 0.7871 0.8808 1.5824 0.9703 0.9446 2.9309 0.9250 0.9408 0.9200 1.9446 1.8463 1.5873 1.3755 1.3128 3.2864 4.5915 5.6780 5.9464 4.1653 1.3554 2.9053 3.1572 4.2691 9.6059 10.4171 7.5486 9.5033 3.9857 2.5558 5.6416 6.0511 6.2128 6.2197 6.3522 6.3184 6.3837 6.4305 6.4900 6.5865 7.5608 7.8241 8.9211 0.4400 0.3454 1.6241 1.9590 0.5236 4.4758 1.4714 0.3580 4.4174 1.6000 7.2529 3.8574 6.0276 4.7475 7.8598 5.3889 25.6692 4.8651 2.6991 0.4540 1.0522 205.3488 126.4927 0.0391 0.0109 25.7623 2.6067 16.9928 57.2156 96.5652 146.0512 28.3851 1.1681 0.2027 5.8790 9.8595 4.0774 13.8388 5.9737 3.5850 43.7087 0.5263 24.3015 136.5526 13.0582 60.4080 5.1687 5.8630 0.3414 0.1027 1.1883 10.7597 78.7261 0.6235 3.4189 0.0280 64.5441 13.2222 18.3863 99.9305 1.5280 14.3887 24.7384 4.5996 19.7723 31.5672 23.8720 1.0342 75.8240 219.8531 8.6277 16.8999 0.1258 29.8086 1.5759 711.1691 128.5054 3.3627 108.3047 81.4820 294.8675 10.0292 261.4266 14.7580 2.6355 0.4656 26.8300 32.5159 7.1846 3.6320 3.8731 5.6888 11.5024 201.2242 87.8692 23.6579 16 9 8 8 8 7 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 0.00 0.02 0.02 0.13 -0.27 0.02 0.00 0.01 0.05 -0.04 0.10 0.28 -0.05 0.11 -0.19 0.00 0.01 -0.12 -0.03 -0.01 0.19 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.01 -0.08 0.00 0.01 -0.05 0.00 0.02 -0.02 0.00 0.08 -0.01 -0.01 -0.08 -0.02 0.00 0.02 -0.19 0.00 0.01 0.05 0.00 0.02 -0.16 0.00 0.01 0.08 -0.02 -0.01 0.11 0.00 0.08 0.07 -0.02 -0.09 0.07 0.06 0.09 -0.21 -0.04 -0.08 -0.22 0.00 0.01 -0.19 0.00 0.02 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