Gaussian 09 GINC-KIMIK2132 CBGUSER 000036867 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 241.65249999999986 0 1 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32ClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3790.inp" -scrdir="/scratch/" chk=000036867.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036867 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 15 29 16 30 16 31 32 1.726 1.7724 1.8062 1.229 1.4638 1.458 1.4041 1.5194 1.0958 1.0951 1.5193 1.0929 1.0968 1.0947 1.0952 1.0943 1.095 1.0941 1.0945 1.5039 1.0973 1.0949 1.3901 1.3906 1.395 1.3948 1.0868 1.3948 1.0871 1.3947 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 4 8 8 17 4 4 4 9 9 19 2 2 3 5 5 5 21 21 22 6 6 6 24 24 25 2 2 2 11 11 27 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 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 10 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 13 13 11 14 14 15 29 29 16 30 30 16 31 31 15 32 32 100.9196 115.0087 122.4939 122.4974 111.1815 108.3351 109.8475 108.7408 111.078 107.5404 111.1866 111.8958 108.6133 110.4595 109.2525 105.2169 119.8197 116.2214 123.9509 111.2694 111.0573 110.3212 107.6938 108.1771 108.2017 111.18 111.9143 110.1738 107.4675 107.9074 108.0417 112.1593 108.3673 110.4322 109.0761 111.3914 105.1193 121.3303 118.017 120.6526 121.6303 118.6977 119.672 119.6647 121.1799 119.1554 120.0008 120.9061 119.0931 120.0092 120.0042 119.9866 120.0006 120.0081 119.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 27 27 28 28 10 10 13 13 10 10 12 12 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 4 11 27 28 8 17 18 8 17 18 9 19 20 9 19 20 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 1 14 1 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 0.9864 -179.998 -179.997 59.5353 -55.1083 89.9988 -150.5676 -33.3631 -90.0051 29.4284 146.6329 89.9919 -145.9653 -30.2529 -90.0041 34.0387 149.7511 -178.9697 0.0007 1.0261 179.9964 -61.2089 58.7484 178.7161 179.5998 -60.4428 59.5249 61.4462 -178.5964 -58.6288 -59.9874 60.2018 -179.5694 175.1585 -64.6523 55.5765 59.8785 -179.9323 -59.7035 90.019 -90.0063 -149.9251 30.0496 -34.339 145.6357 -0.0188 179.9771 -179.9929 0.0031 -179.9789 0.1136 -0.004 -179.9116 179.9994 -0.0056 0.0033 179.9984 -0.0014 -179.974 179.908 -0.0647 -0.0088 179.9871 179.9961 -0.008 0.0078 -179.988 179.9804 -0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 9316 NPrTT= 45532 LenC2= 8063 LenP2D= 25062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.62D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00503 0.00508 0.00614 0.00787 0.00902 0.00961 0.01590 0.01632 0.01874 0.02154 0.02158 0.02159 0.02160 0.02170 0.02184 0.02209 0.02264 0.04255 0.04327 0.05382 0.05553 0.05596 0.05643 0.05728 0.05760 0.06032 0.06093 0.06526 0.09549 0.09696 0.11293 0.12888 0.12917 0.13220 0.15603 0.15851 0.15924 0.15997 0.16002 0.16005 0.16012 0.16022 0.16030 0.16078 0.17367 0.17895 0.21678 0.21997 0.22022 0.22597 0.22847 0.24754 0.24880 0.25276 0.26195 0.27151 0.27483 0.28586 0.30277 0.30687 0.30861 0.33322 0.34013 0.34098 0.34179 0.34214 0.34239 0.34277 0.34305 0.34316 0.34382 0.34522 0.34722 0.35109 0.35152 0.35250 0.35259 0.36380 0.36664 0.38214 0.39995 0.42891 0.43104 0.46249 0.46705 0.47981 0.48252 0.55972 0.86711 RFO step: Lambda=-5.49048830D-08. 1 2 0.00145923 0.00000099 0.00000041 0.00000010 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 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 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 3.45025 3.59554 3.60761 2.38313 2.81148 2.79865 2.59892 2.91517 2.08419 2.09010 2.91752 2.08813 2.09061 2.08891 2.08463 2.08913 2.08849 2.08509 2.08908 2.84682 2.07929 2.08919 2.67939 2.68644 2.66026 2.66660 2.07204 2.67115 2.06722 2.67077 2.06931 2.06949 1.69549 2.05720 2.05809 2.16770 1.96371 1.88114 1.87692 1.91811 1.93419 1.88724 1.97164 1.90585 1.87301 1.92362 1.92566 1.86009 2.11596 1.99271 2.17451 1.94683 1.92361 1.92287 1.89367 1.88543 1.89000 1.94057 1.92816 1.92424 1.89163 1.88617 1.89172 1.94292 1.86099 1.80800 1.94230 1.98810 1.91310 2.15226 2.09438 2.03653 2.08898 2.05299 2.14120 2.12600 2.06494 2.09224 2.08029 2.09354 2.10934 2.09105 2.09401 2.09813 2.09129 2.08706 2.10484 -0.05619 3.08869 -2.30189 1.85984 -0.15832 1.56978 -2.59593 -0.56496 -1.59244 0.52504 2.55601 1.53915 -2.59690 -0.58720 -1.58041 0.56672 2.57643 -3.14147 0.00353 -0.02192 3.12308 -1.02048 1.08422 -3.11431 -3.11673 -1.01202 1.07263 1.08159 -3.09689 -1.01224 -1.01933 1.08172 -3.11093 3.12663 -1.05550 1.03504 1.07711 -3.10502 -1.01449 1.39257 -1.75545 -2.81722 0.31795 -0.64385 2.49132 -0.00185 3.13475 -3.13722 -0.00062 -3.13621 0.00614 -0.00063 -3.14146 3.13861 0.00042 0.00192 -3.13627 0.00055 3.14085 3.14137 -0.00151 -0.00196 -3.14153 3.13620 -0.00337 0.00077 3.14032 -3.13953 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00013 -0.00010 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00016 0.00002 0.00006 -0.00008 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00009 0.00011 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00007 0.00001 0.00016 -0.00013 -0.00004 -0.00004 0.00006 -0.00009 0.00003 0.00009 -0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00049 -0.00050 0.00025 0.00036 0.00034 0.00031 0.00032 0.00032 0.00014 0.00015 0.00015 -0.00001 -0.00005 -0.00004 0.00018 0.00013 0.00014 0.00002 0.00000 -0.00017 -0.00018 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00029 -0.00037 -0.00032 -0.00040 -0.00051 -0.00059 -0.00004 -0.00009 0.00004 -0.00001 0.00009 0.00005 0.00001 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00013 0.00013 0.00001 0.00000 0.00005 0.00010 0.00006 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00012 0.00004 -0.00011 0.00005 -0.00008 0.00009 0.00002 0.00000 -0.00002 0.00000 0.00010 -0.00002 -0.00008 0.00001 -0.00002 0.00001 -0.00001 -0.00006 0.00007 -0.00012 0.00000 0.00010 0.00000 0.00004 -0.00002 -0.00001 -0.00004 0.00004 0.00004 -0.00002 -0.00001 0.00004 -0.00013 -0.00014 0.00019 0.00000 0.00001 0.00002 0.00004 -0.00006 -0.00006 0.00001 0.00005 0.00005 0.00001 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00066 -0.00043 0.00050 0.00033 0.00044 0.00141 0.00142 0.00148 0.00045 0.00046 0.00052 -0.00013 -0.00007 -0.00012 0.00089 0.00095 0.00091 0.00025 0.00049 -0.00077 -0.00053 -0.00003 -0.00011 -0.00007 -0.00009 -0.00017 -0.00013 -0.00008 -0.00017 -0.00012 -0.00004 -0.00003 -0.00004 -0.00009 -0.00007 -0.00008 -0.00009 -0.00008 -0.00008 0.00009 0.00036 0.00008 0.00035 0.00024 0.00051 0.00026 0.00037 0.00000 0.00011 -0.00030 -0.00023 -0.00005 0.00002 0.00003 -0.00002 -0.00008 -0.00013 -0.00005 -0.00004 -0.00012 -0.00011 -0.00002 -0.00005 0.00003 0.00000 0.00008 0.00011 0.00007 0.00010 0.00005 -0.00001 -0.00009 -0.00001 0.00005 0.00007 0.00006 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00008 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00027 0.00006 -0.00005 -0.00003 -0.00008 0.00013 0.00003 -0.00001 -0.00004 -0.00002 0.00007 0.00000 -0.00007 -0.00002 0.00002 0.00000 -0.00003 -0.00014 0.00018 -0.00011 0.00000 0.00012 -0.00002 0.00003 -0.00003 -0.00001 -0.00007 0.00008 0.00002 -0.00003 0.00000 0.00011 -0.00013 0.00002 0.00006 -0.00004 -0.00003 0.00008 -0.00006 -0.00002 0.00003 -0.00005 0.00001 0.00002 0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00114 -0.00093 0.00075 0.00069 0.00078 0.00172 0.00174 0.00180 0.00059 0.00061 0.00067 -0.00014 -0.00012 -0.00016 0.00107 0.00109 0.00105 0.00027 0.00049 -0.00093 -0.00071 -0.00002 -0.00012 -0.00007 -0.00012 -0.00021 -0.00017 -0.00007 -0.00016 -0.00011 -0.00003 -0.00005 -0.00004 -0.00006 -0.00009 -0.00008 -0.00006 -0.00008 -0.00007 -0.00020 -0.00001 -0.00024 -0.00006 -0.00027 -0.00008 0.00022 0.00029 0.00004 0.00011 -0.00021 -0.00017 -0.00004 0.00000 -0.00003 -0.00006 -0.00009 -0.00013 -0.00005 -0.00005 -0.00008 -0.00009 0.00000 -0.00004 0.00004 0.00000 0.00006 0.00011 0.00007 0.00011 3.45031 3.59554 3.60752 2.38311 2.81153 2.79872 2.59898 2.91518 2.08418 2.09011 2.91753 2.08814 2.09059 2.08891 2.08463 2.08914 2.08849 2.08510 2.08908 2.84677 2.07930 2.08927 2.67939 2.68645 2.66026 2.66661 2.07205 2.67119 2.06721 2.67076 2.06931 2.06949 1.69521 2.05726 2.05804 2.16766 1.96363 1.88127 1.87695 1.91809 1.93416 1.88722 1.97170 1.90585 1.87294 1.92360 1.92568 1.86008 2.11593 1.99257 2.17469 1.94672 1.92361 1.92299 1.89365 1.88546 1.88997 1.94056 1.92809 1.92432 1.89165 1.88614 1.89172 1.94303 1.86086 1.80802 1.94237 1.98806 1.91306 2.15234 2.09432 2.03651 2.08902 2.05295 2.14121 2.12603 2.06496 2.09220 2.08030 2.09356 2.10932 2.09104 2.09399 2.09815 2.09128 2.08707 2.10483 -0.05733 3.08775 -2.30114 1.86053 -0.15754 1.57150 -2.59419 -0.56316 -1.59184 0.52565 2.55668 1.53902 -2.59703 -0.58735 -1.57934 0.56781 2.57748 -3.14120 0.00402 -0.02286 3.12236 -1.02050 1.08411 -3.11438 -3.11684 -1.01224 1.07246 1.08152 -3.09705 -1.01236 -1.01936 1.08167 -3.11097 3.12657 -1.05559 1.03496 1.07705 -3.10510 -1.01456 1.39237 -1.75546 -2.81746 0.31789 -0.64411 2.49124 -0.00163 3.13503 -3.13717 -0.00052 -3.13643 0.00597 -0.00067 -3.14146 3.13859 0.00036 0.00183 -3.13640 0.00051 3.14080 3.14129 -0.00161 -0.00196 -3.14157 3.13624 -0.00338 0.00083 3.14043 -3.13945 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000013 0.005910 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099774e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 15 29 16 30 16 31 32 1.8258 1.9027 1.9091 1.2611 1.4878 1.481 1.3753 1.5426 1.1029 1.106 1.5439 1.105 1.1063 1.1054 1.1031 1.1055 1.1052 1.1034 1.1055 1.5065 1.1003 1.1056 1.4179 1.4216 1.4077 1.4111 1.0965 1.4135 1.0939 1.4133 1.095 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 6 4 4 4 8 8 17 4 4 4 9 9 19 2 2 3 5 5 5 21 21 22 6 6 6 24 24 25 2 2 2 11 11 27 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 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 10 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 13 13 11 14 14 15 29 29 16 30 30 16 31 31 15 32 32 97.1443 117.8688 117.9198 124.1998 112.5125 107.7815 107.5395 109.8995 110.821 108.1309 112.9664 109.1969 107.3154 110.2156 110.3324 106.575 121.2355 114.174 124.5901 111.5449 110.2149 110.1724 108.4992 108.0274 108.2889 111.1863 110.4755 110.2509 108.3824 108.0695 108.3873 111.3213 106.6266 103.5909 111.2858 113.9096 109.6123 123.3154 119.999 116.6846 119.6899 117.6277 122.6817 121.8111 118.3123 119.8766 119.192 119.9512 120.8565 119.8083 119.9777 120.214 119.8222 119.5795 120.5982 -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 = 0.0001|-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 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 10 10 7 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 27 27 28 28 10 10 13 13 10 10 12 12 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 2 2 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 4 11 27 28 8 17 18 8 17 18 9 19 20 9 19 20 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 12 13 1 14 1 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -3.2192 176.9687 -131.8886 106.5608 -9.0709 89.9418 -148.7356 -32.37 -91.2399 30.0828 146.4484 88.1871 -148.7916 -33.6438 -90.5506 32.4708 147.6186 -179.993 0.2022 -1.256 178.9392 -58.4691 62.1214 -178.4368 -178.5752 -57.9847 61.4571 61.9705 -177.439 -57.9972 -58.4035 61.9781 -178.243 179.1427 -60.4758 59.3032 61.7137 -177.9048 -58.1258 79.7882 -100.5798 -161.4147 18.2172 -36.8896 142.7424 -0.106 179.6077 -179.7493 -0.0356 -179.6919 0.3518 -0.0361 -179.9924 179.8293 0.0242 0.11 -179.6951 0.0317 179.9576 179.9873 -0.0868 -0.1124 -179.9967 179.6909 -0.1934 0.0441 179.9271 -179.8816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32ClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.838306 0.000000 5.043973 2.611191 0.000000 5.968844 2.704084 2.325858 0.000000 7.126219 4.101293 2.884938 1.463847 0.000000 6.312853 2.992424 3.649342 1.457977 2.464363 0.000000 4.909155 1.772388 1.229032 1.404116 2.514510 2.509377 0.000000 8.210601 4.855918 3.539503 2.461419 1.519368 3.265807 3.326710 0.000000 6.059706 3.549896 4.405069 2.456610 3.265177 1.519265 3.321877 4.418394 0.000000 3.082848 1.806202 2.816052 4.084080 5.267963 4.714198 2.759815 5.922246 5.231129 0.000000 2.725474 2.751958 4.318314 5.365459 6.651758 5.729723 4.142015 7.298859 6.111016 1.503918 0.000000 1.726035 3.558924 5.174422 6.134242 7.425744 6.403281 4.976097 8.266380 6.470894 2.523541 1.390103 0.000000 4.016604 3.516029 5.124920 6.079851 7.374417 6.348202 4.921051 7.790569 6.928185 2.482026 1.390638 2.416072 0.000000 2.690283 4.756844 6.532735 7.404125 8.740831 7.536621 6.290543 9.542611 7.563375 3.798470 2.407974 1.394998 2.789711 0.000000 4.515464 4.724660 6.493399 7.358932 8.697067 7.489702 6.246896 9.133365 7.957925 3.770843 2.408149 2.789707 1.394769 2.415813 0.000000 3.992841 5.239735 7.097196 7.942404 9.308527 8.021569 6.833789 9.929842 8.242018 4.284084 2.780576 2.416067 2.415869 1.394825 1.394706 0.000000 6.930686 4.352096 2.554812 2.086374 1.095839 3.331995 2.628117 2.139912 3.912029 5.207882 6.662672 7.376430 7.493514 8.742540 8.841334 9.397275 0.000000 7.627418 4.759335 3.844747 2.104878 1.095064 2.558466 3.347964 2.168958 2.974121 6.079268 7.400388 8.059460 8.176606 9.353063 9.453980 9.984432 1.767299 0.000000 6.095314 2.588235 3.908246 2.123344 3.345155 1.092907 2.702681 3.898674 2.159488 4.360015 5.181297 5.921875 5.628864 6.946373 6.698181 7.290328 4.179566 3.602207 0.000000 7.408575 3.992366 4.371816 2.085556 2.519512 1.096823 3.343015 2.953901 2.147112 5.684610 6.717115 7.455506 7.229628 8.566242 8.370227 8.978660 3.565961 2.391637 1.739751 0.000000 8.617310 5.028280 4.240104 2.746346 2.171047 3.065776 3.767470 1.094669 4.332642 6.286216 7.551872 8.549497 7.923068 9.754062 9.209788 10.049995 3.062836 2.534892 3.563498 2.461343 0.000000 7.982729 4.633811 3.109435 2.724420 2.168768 3.728810 3.135304 1.095155 5.004930 5.437326 6.819520 7.891681 7.212131 9.153909 8.574834 9.456031 2.490987 3.081778 4.143786 3.614655 1.768159 0.000000 9.081400 5.881593 4.307286 3.407897 2.158904 4.198810 4.268264 1.094326 5.193341 6.868430 8.285332 9.230364 8.807305 10.533919 10.165086 10.955618 2.473665 2.502871 4.922052 3.779243 1.772921 1.773590 0.000000 6.623951 4.345382 4.654212 2.732093 3.054914 2.170058 3.749083 4.327431 1.094955 5.908356 6.906968 7.227878 7.808786 8.380497 8.886145 9.142831 3.590270 2.462829 3.074100 2.497223 4.364266 5.065672 4.909087 0.000000 5.040485 3.069054 4.180925 2.744372 3.754378 2.178514 3.155697 5.027768 1.094084 4.603340 5.384268 5.580454 6.330242 6.670592 7.309171 7.458990 4.172989 3.643800 2.554058 3.073319 5.090905 5.459555 5.841734 1.764971 0.000000 6.634735 4.221132 5.412922 3.401621 4.187059 2.157122 4.270872 5.180515 1.094549 5.960512 6.663518 6.963137 7.381731 7.924074 8.294119 8.540642 4.930602 3.790019 2.471311 2.480879 4.899010 5.810420 5.943873 1.770306 1.771110 0.000000 4.078430 2.390725 2.705521 4.251178 5.292143 5.035651 2.909327 5.685791 5.807566 1.097324 2.131805 3.361665 2.589926 4.504232 3.961574 4.741749 5.212725 6.226945 4.674605 5.886091 6.072504 5.024353 6.602137 6.450850 5.334405 6.569657 0.000000 2.695860 2.417037 2.653199 4.251315 5.272335 5.062593 2.900015 6.079797 5.401715 1.094940 2.159140 2.710450 3.338961 4.072815 4.515311 4.807092 5.001214 6.054924 4.922683 6.061247 6.601772 5.634805 6.928688 5.917397 4.685369 6.235470 1.740630 0.000000 4.888463 3.559546 4.923586 5.863831 7.086674 6.183000 4.753014 7.298767 6.984848 2.689322 2.163281 3.406553 1.086758 3.876383 2.145539 3.394917 7.258680 7.953563 5.436215 6.957754 7.386288 6.635202 8.306600 7.860095 6.535559 7.457660 2.388848 3.653684 0.000000 2.842258 5.562994 7.311215 8.134769 9.456272 8.222581 7.065709 10.359742 8.074124 4.685030 3.399930 2.164623 3.876695 1.087083 3.394757 2.145185 9.422832 9.998871 7.684447 9.273602 10.590857 10.029166 11.333051 8.847437 7.114071 8.391313 5.465655 4.799354 4.963295 0.000000 5.601577 5.503777 7.236528 8.049681 9.371745 8.135148 6.984757 9.669660 8.711489 4.635362 3.393352 3.875855 2.154116 3.400012 1.086148 2.153872 9.572348 10.153626 7.272428 8.938965 9.674484 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5.539411 6.605583 6.041556 4.449953 7.713340 5.927571 2.574139 1.417874 0.000000 4.113829 3.736118 5.406821 6.386648 7.662053 6.693773 5.231184 8.461320 6.912701 2.536127 1.421602 2.416960 0.000000 2.774720 4.802803 5.875418 6.825862 7.899675 7.196672 5.809894 9.067894 6.888519 3.873586 2.479457 1.407749 2.817724 0.000000 4.628324 4.931905 6.615139 7.537189 8.812409 7.757806 6.434163 9.720100 7.760724 3.845436 2.475276 2.802979 1.411102 2.445904 0.000000 4.098507 5.375391 6.813225 7.728330 8.917591 7.980752 6.679057 9.991276 7.750159 4.369216 2.863072 2.433276 2.443649 1.413510 1.413313 0.000000 5.005612 4.402518 2.422956 2.105247 1.102903 3.391491 2.542587 2.180444 3.999714 5.172229 6.245787 6.286761 7.567143 7.574420 8.678872 8.682688 0.000000 5.969471 4.822988 3.769840 2.104419 1.106034 2.609783 3.286566 2.194537 3.044521 6.108217 7.108580 7.152885 8.346303 8.363380 9.416054 9.424183 1.788551 0.000000 5.611416 2.533760 3.930313 2.119081 3.408374 1.104989 2.688950 4.019967 2.187144 4.413389 5.307518 5.837363 6.104358 6.966995 7.193679 7.576821 4.208978 3.658161 0.000000 6.514416 4.013817 4.390191 2.095831 2.609798 1.106304 3.333433 3.058779 2.189622 5.771144 6.765525 7.132951 7.714347 8.301438 8.811390 9.075410 3.650351 2.479877 1.772673 0.000000 7.407621 5.128850 4.213463 2.794558 2.203200 3.179307 3.764732 1.105403 4.454347 6.400026 7.714476 8.203493 8.751358 9.539405 10.020512 10.375532 3.108911 2.571095 3.706328 2.561542 0.000000 6.637941 4.757839 3.071101 2.801319 2.184650 3.859031 3.147618 1.103137 5.148778 5.532728 6.938440 7.457574 8.029882 8.850543 9.344238 9.709555 2.509026 3.105945 4.277709 3.722884 1.792386 0.000000 7.451567 6.000118 4.259216 3.469125 2.185893 4.307778 4.262233 1.105519 5.305935 6.953566 8.248194 8.549740 9.436735 9.893484 10.679056 10.885080 2.531906 2.525286 5.046866 3.889915 1.788985 1.790109 0.000000 5.460988 4.447009 4.724658 2.793768 3.157165 2.199616 3.798735 4.438146 1.105181 6.017159 6.584019 6.429244 7.688862 7.379427 8.510634 8.372412 3.685167 2.533498 3.111296 2.557948 4.470105 5.191107 5.005404 0.000000 4.349719 3.157173 4.299726 2.809296 3.850506 2.189254 3.242427 5.149600 1.103383 4.717411 5.062119 4.947912 6.056084 5.833811 6.807679 6.709783 4.250015 3.706855 2.535983 3.105415 5.209011 5.600824 5.954822 1.791089 0.000000 6.136117 4.314056 5.522763 3.469049 4.299223 2.187975 4.353798 5.309598 1.105496 6.118346 6.589934 6.638653 7.435784 7.489510 8.210886 8.235467 5.029079 3.875698 2.526150 2.521107 5.026146 5.959959 6.060959 1.789263 1.791399 0.000000 4.227076 2.461158 3.449941 4.702829 5.833863 5.329039 3.444512 6.298970 6.080816 1.100313 2.164167 3.459097 2.648768 4.629559 4.050563 4.862201 5.783676 6.723878 4.787144 6.189534 6.611673 5.684083 7.267987 6.804646 5.543326 6.773127 0.000000 2.830657 2.420473 2.157737 3.918147 4.821515 4.879580 2.549234 5.538632 5.458748 1.105553 2.200392 2.825035 3.409093 4.199531 4.615753 4.932204 4.500062 5.691176 4.709765 5.795615 6.100593 5.018740 6.382589 5.939183 4.877930 6.354243 1.802651 0.000000 4.979321 3.833147 5.607684 6.542110 7.844128 6.808703 5.399097 8.468460 7.224094 2.716138 2.168358 3.410366 1.096477 3.914199 2.175991 3.437219 7.840964 8.591317 6.094982 7.753639 8.673869 7.959138 9.479999 8.074773 6.479222 7.697558 2.384928 3.682326 0.000000 2.879549 5.547251 6.375493 7.274568 8.237612 7.655446 6.350793 9.504502 7.172745 4.744945 3.461302 2.171664 3.911521 1.093924 3.443375 2.186508 7.837353 8.606333 7.553081 8.754282 10.029217 9.364612 10.259065 7.532710 6.096157 7.781350 5.586999 4.910856 5.007978 0.000000 5.723350 5.752030 7.563883 8.439305 9.754516 8.581704 7.351600 10.598155 8.617786 4.711662 3.461511 3.897988 2.175883 3.440171 1.095033 2.180408 9.670355 10.369121 7.928384 9.606897 10.840293 10.191396 11.584747 9.424330 7.689786 8.987506 4.727765 5.543759 2.504443 4.353382 0.000000 4.948426 6.420163 7.868910 8.739867 9.920932 8.936792 7.729133 11.036247 8.598651 5.464342 3.958179 3.425151 3.440461 2.173838 2.184589 1.095129 9.673716 10.379595 8.539474 10.033553 11.418074 10.780883 11.919157 9.198438 7.532669 9.025590 5.936549 6.008381 4.347957 2.515199 2.521808 0.000000 0.8612033 0.2062334 0.2010193 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 45532 LenC2= 8143 LenP2D= 25212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.21D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1453.60314740464 -1453.43304289480 0.170104509831 -1453.83144027741 -0.398397382603 -1453.75452130240 0.076918975006 -1453.96715201664 -0.212630714241 -1454.00590262017 -0.038750603532 -1454.00717314150 -0.001270521330 -1454.00750871687 -0.000335575365 -1454.00752528709 -0.000016570219 -1454.00752709789 -0.000001810799 -1454.00775471922 -0.000227621337 -1454.00775493998 -0.000000220757 -1454.00775478531 0.000000154668 -1454.00775501204 -0.000000226727 -1454.00775502677 -0.000000014725 -1454.00775502709 -0.000000000327 -1454.00775502717 -0.000000000075 -1454.00775502721 -0.000000000040 -1454.00775503 18 1.449738671461e+03 -6.047079381015e+03 1.833175457267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39460818e-01 4.52274487e-02 1.08648214e+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 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016927914 0.029007817 -0.026961391 -0.012474024 0.031203949 0.047343080 0.005318227 -0.029344360 -0.046927326 -0.018906414 -0.002183135 0.003173760 -0.007504104 -0.008978727 -0.014332454 0.000379456 0.003964926 0.005001261 0.040846131 0.015335219 0.017374418 0.004830099 -0.006080672 0.002795811 -0.000268725 0.009896219 0.002320879 -0.013706044 -0.023191286 -0.025408404 0.034014908 -0.003961380 -0.006954857 -0.021416194 -0.012595526 0.018951843 -0.009551683 -0.007275081 0.009310322 -0.010847207 0.009845060 -0.002115528 -0.004654652 -0.010532718 0.009065662 -0.008633295 0.001105042 0.003496812 -0.001145083 0.000777822 -0.006194288 0.001787351 0.006507578 0.002317965 -0.007801143 -0.003372813 0.002480136 0.005773216 -0.002793140 0.002273172 0.001789189 -0.000049494 0.007298399 -0.003537547 -0.003169022 -0.002424345 0.007040436 -0.002191680 -0.002318120 0.005716829 0.001865648 -0.003553945 -0.006041620 -0.000069459 -0.002132072 0.000300201 0.005247084 0.005874454 0.002197194 -0.003525909 0.000986949 0.003341639 0.005205490 -0.002873226 0.005716496 -0.003038827 -0.000305652 -0.001109083 0.004958715 -0.002992373 -0.002651332 -0.004233820 0.003910309 -0.005731137 0.001666483 0.001518750 0.047343080 0.013111434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1454.03127742259 -1454.03129639483 -0.000018972244 -1454.03129600597 0.000000388863 -1454.03129656341 -0.000000557436 -1454.03129659182 -0.000000028415 -1454.03129660359 -0.000000011772 -1454.03129660455 -0.000000000955 -1454.03129660458 -0.000000000032 -1454.03129660459 -0.000000000007 -1454.03129660 9 1.448586003274e+03 -6.053604958603e+03 1.837362979743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97477 1.00995 1.08955 0.92895 1.79347 1.79933 1.79464 0.22793 0.22769 0.22820 0.80591 0.87851 0.81727 0.78138 0.89918 0.82011 0.74108 1.22729 0.97848 1.00753 1.07835 0.86722 1.79102 1.80651 1.79679 0.21238 0.20994 0.21158 0.59883 0.79817 0.67169 0.45375 0.84731 0.61391 1.13252 0.85918 0.97232 0.86451 1.23566 1.09346 1.04830 0.41626 0.37879 0.24824 1.15920 0.83110 0.82125 0.68042 0.97655 1.12078 0.97925 0.08931 0.32462 0.10864 1.17433 0.81427 0.73593 0.62873 0.82258 0.91813 0.88721 0.08620 0.13121 0.15787 1.17433 0.81430 0.73421 0.63525 0.95348 0.88227 0.79560 0.18846 0.09268 0.10353 1.17458 0.81429 0.78469 0.37588 0.84649 0.78463 0.84392 0.10169 0.15860 0.10452 1.17425 0.81439 0.72738 0.67372 0.89637 0.89063 0.92013 0.17606 0.16935 0.20962 1.17425 0.81439 0.72681 0.67395 0.93059 0.85468 0.92246 0.22484 0.10954 0.20899 1.17430 0.81410 0.71160 0.89046 0.83643 0.89684 0.92300 0.07510 0.24640 0.25611 1.17439 0.81399 0.75653 0.34549 0.89122 0.85999 0.83380 -0.11425 -0.19051 -0.02533 1.17450 0.81381 0.74383 0.74442 0.84392 0.88004 0.80477 0.06240 0.10401 0.13939 1.17441 0.81406 0.75534 0.54357 0.89823 0.88285 0.82539 0.05926 0.23440 0.19517 1.17439 0.81408 0.75517 0.51081 0.88208 0.88977 0.84380 -0.01644 0.18398 0.18159 1.17441 0.81417 0.75541 0.51647 0.90854 0.86562 0.83394 0.09722 0.07614 0.18791 1.17442 0.81417 0.75657 0.53122 0.91459 0.86767 0.81957 0.14361 0.08333 0.12451 0.50992 0.23228 0.51578 0.27406 0.51228 0.24484 0.51511 0.26361 0.51054 0.28151 0.50871 0.24313 0.50874 0.27341 0.51023 0.27836 0.50742 0.24343 0.50877 0.27487 0.51181 0.21608 0.49301 0.17093 0.51513 0.24617 0.51162 0.23390 0.51527 0.25253 0.51490 0.25041 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 Cl S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.044689 0.088179 -0.249248 -0.091108 -0.356467 -0.374102 0.010715 -0.651897 -0.640489 -0.824324 0.654684 -0.311090 -0.382672 -0.219236 -0.229838 -0.229648 0.257806 0.210160 0.242880 0.221285 0.207952 0.248157 0.217847 0.211409 0.249151 0.216355 0.272108 0.336060 0.238697 0.254477 0.232201 0.234685 0.00000 3.29680270e-01 3.58645892e-01 9.56484324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8380 0.9116 2.4311 2.7283 -82.4167 -107.4127 -113.5908 5.0245 0.1718 -3.3480 18.7233 -6.2726 -12.4507 5.0245 0.1718 -3.3480 -36.2802 10.3738 -1.2635 -27.2580 31.0254 17.8566 -10.6416 9.2235 2.5460 12.4301 -5350.9427 -866.1502 -893.8976 -70.1619 -123.0421 -20.3629 2.6652 -1.8262 16.9066 -1125.3299 -1117.7749 -290.2867 -41.4129 -5.0927 21.7480 0 -1454.0312966 5.892E-9 1.657E-5 13.9203368,-4.6635353,-9.2568015,3.7355794,0.1277411,-2.4891931 C01 [X(C12H16Cl1N1O1S1)] 0.3296803 0.3586459 0.9564843 @ 0.000007003 0.000006587 -0.000005318 0.000008833 -0.000007383 0.000027236 -0.000026095 -0.000017002 0.000002980 0.000036964 -0.000031225 0.000070704 -0.000019410 0.000015617 -0.000025952 -0.000007771 0.000034801 0.000010396 -0.000029948 -0.000015337 -0.000076088 0.000002474 -0.000000154 -0.000010131 -0.000001264 -0.000000810 0.000013942 -0.000024905 0.000016481 0.000032697 0.000018867 -0.000000737 -0.000033208 -0.000009864 -0.000009178 0.000001761 0.000006479 0.000007185 -0.000004666 0.000011400 0.000010481 -0.000006547 -0.000003350 0.000003803 0.000004024 -0.000009820 -0.000009637 0.000007759 0.000012078 0.000010783 0.000003945 0.000013003 0.000003276 0.000006598 -0.000005464 -0.000010144 0.000002210 -0.000002560 0.000001263 -0.000008760 -0.000005358 0.000004925 0.000003337 -0.000000020 -0.000002131 -0.000002776 0.000002762 -0.000007047 -0.000001218 0.000002740 -0.000002495 0.000009501 0.000000467 -0.000004848 0.000005963 -0.000001365 -0.000002537 0.000003085 0.000011254 -0.000001193 0.000002851 0.000015804 0.000011631 -0.000033195 -0.000006039 -0.000004924 -0.000001496 0.000000692 0.000003867 0.000003274 0.000000815 -0.000006331 -0.000005568 0.000001598 0.000002415 0.000002658 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32ClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000036867 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.65249999999986 0 1 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32ClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6061.inp" -scrdir="/scratch/" chk=000036867-Freq.chk nprocshared=8 mem=31GB #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 000036867 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000211 0.000056 0.084885 0.029881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.370405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.6246853146 208 472 208 68 68 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 32 32 32 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 0 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32ClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.729672 0.000000 3.674417 2.774721 0.000000 4.748798 2.766725 2.334738 0.000000 5.512773 4.175377 2.801518 1.487772 0.000000 5.474778 3.030439 3.697131 1.480982 2.542969 0.000000 3.816690 1.902680 1.261098 1.375288 2.453775 2.524756 0.000000 6.766186 4.964119 3.491751 2.520064 1.542640 3.379047 3.315710 0.000000 5.249798 3.642069 4.501544 2.522145 3.369601 1.543887 3.391863 4.543024 0.000000 3.166579 1.909063 2.911870 4.149327 5.297978 4.810611 2.858008 6.008645 5.359524 0.000000 2.812177 2.829372 4.141170 5.237382 6.427786 5.717043 4.040572 7.322065 5.919554 1.506471 0.000000 1.825794 3.563155 4.483102 5.539412 6.605583 6.041556 4.449953 7.713341 5.927571 2.574140 1.417875 0.000000 4.113830 3.736119 5.406821 6.386649 7.662054 6.693773 5.231185 8.461321 6.912702 2.536127 1.421602 2.416960 0.000000 2.774719 4.802803 5.875418 6.825862 7.899675 7.196671 5.809895 9.067894 6.888519 3.873586 2.479456 1.407748 2.817723 0.000000 4.628324 4.931904 6.615139 7.537189 8.812409 7.757806 6.434163 9.720100 7.760724 3.845435 2.475276 2.802979 1.411101 2.445904 0.000000 4.098507 5.375391 6.813225 7.728330 8.917591 7.980751 6.679057 9.991276 7.750159 4.369216 2.863071 2.433275 2.443648 1.413510 1.413313 0.000000 5.005612 4.402518 2.422956 2.105247 1.102904 3.391492 2.542587 2.180445 3.999714 5.172229 6.245787 6.286761 7.567143 7.574420 8.678871 8.682688 0.000000 5.969471 4.822988 3.769839 2.104418 1.106035 2.609783 3.286566 2.194538 3.044521 6.108217 7.108580 7.152885 8.346303 8.363380 9.416053 9.424182 1.788552 0.000000 5.611416 2.533760 3.930312 2.119081 3.408374 1.104989 2.688950 4.019967 2.187144 4.413389 5.307518 5.837364 6.104359 6.966995 7.193679 7.576821 4.208978 3.658162 0.000000 6.514416 4.013817 4.390191 2.095831 2.609798 1.106304 3.333432 3.058779 2.189622 5.771144 6.765525 7.132951 7.714348 8.301438 8.811390 9.075410 3.650351 2.479877 1.772673 0.000000 7.407621 5.128850 4.213463 2.794558 2.203199 3.179308 3.764731 1.105403 4.454348 6.400026 7.714476 8.203493 8.751358 9.539405 10.020511 10.375532 3.108911 2.571096 3.706328 2.561543 0.000000 6.637941 4.757838 3.071101 2.801319 2.184650 3.859031 3.147617 1.103137 5.148778 5.532727 6.938440 7.457574 8.029882 8.850543 9.344237 9.709554 2.509026 3.105945 4.277709 3.722884 1.792386 0.000000 7.451567 6.000118 4.259216 3.469124 2.185892 4.307777 4.262232 1.105519 5.305934 6.953566 8.248194 8.549740 9.436735 9.893484 10.679055 10.885080 2.531905 2.525286 5.046866 3.889915 1.788984 1.790109 0.000000 5.460987 4.447008 4.724657 2.793768 3.157166 2.199617 3.798734 4.438146 1.105181 6.017159 6.584019 6.429243 7.688862 7.379427 8.510633 8.372411 3.685167 2.533498 3.111296 2.557948 4.470106 5.191107 5.005403 0.000000 4.349719 3.157174 4.299726 2.809296 3.850507 2.189254 3.242427 5.149600 1.103383 4.717412 5.062120 4.947913 6.056085 5.833811 6.807679 6.709783 4.250015 3.706854 2.535984 3.105415 5.209011 5.600824 5.954822 1.791088 0.000000 6.136117 4.314056 5.522763 3.469049 4.299224 2.187976 4.353798 5.309599 1.105496 6.118346 6.589935 6.638654 7.435784 7.489510 8.210886 8.235467 5.029079 3.875698 2.526150 2.521107 5.026147 5.959960 6.060959 1.789263 1.791399 0.000000 4.227077 2.461158 3.449941 4.702829 5.833863 5.329039 3.444513 6.298970 6.080816 1.100313 2.164168 3.459098 2.648769 4.629559 4.050563 4.862201 5.783676 6.723878 4.787144 6.189534 6.611673 5.684083 7.267987 6.804645 5.543327 6.773127 0.000000 2.830658 2.420472 2.157737 3.918147 4.821515 4.879579 2.549234 5.538632 5.458748 1.105554 2.200393 2.825036 3.409094 4.199531 4.615753 4.932204 4.500062 5.691175 4.709765 5.795615 6.100592 5.018739 6.382588 5.939183 4.877930 6.354244 1.802652 0.000000 4.979321 3.833147 5.607684 6.542110 7.844128 6.808703 5.399097 8.468461 7.224094 2.716137 2.168358 3.410367 1.096477 3.914199 2.175990 3.437219 7.840964 8.591317 6.094982 7.753639 8.673869 7.959138 9.479999 8.074772 6.479223 7.697558 2.384928 3.682327 0.000000 2.879549 5.547251 6.375492 7.274568 8.237611 7.655446 6.350793 9.504502 7.172744 4.744945 3.461301 2.171663 3.911521 1.093924 3.443375 2.186507 7.837353 8.606332 7.553080 8.754281 10.029216 9.364611 10.259064 7.532709 6.096156 7.781349 5.586999 4.910855 5.007978 0.000000 5.723350 5.752031 7.563883 8.439306 9.754517 8.581704 7.351601 10.598155 8.617786 4.711663 3.461512 3.897988 2.175883 3.440171 1.095034 2.180408 9.670355 10.369121 7.928384 9.606898 10.840293 10.191396 11.584747 9.424329 7.689786 8.987507 4.727765 5.543760 2.504443 4.353383 0.000000 4.948426 6.420163 7.868910 8.739868 9.920932 8.936792 7.729134 11.036248 8.598651 5.464342 3.958179 3.425151 3.440461 2.173839 2.184590 1.095130 9.673716 10.379595 8.539474 10.033553 11.418075 10.780883 11.919157 9.198437 7.532669 9.025590 5.936550 6.008381 4.347957 2.515199 2.521808 0.000000 C12H16ClNOS 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 0 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32ClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8612034 0.2062334 0.2010193 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= 9316 NPrTT= 45532 LenC2= 8143 LenP2D= 25212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.21D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1453.65779565748 -1453.34268674797 0.315108909509 -1453.81961649926 -0.476929751286 -1453.89083822987 -0.071221730611 -1454.01393013665 -0.123091906782 -1454.02839984335 -0.014469706697 -1454.03086472916 -0.002464885809 -1454.03113687783 -0.000272148670 -1454.03116099332 -0.000024115491 -1454.03130676499 -0.000145771667 -1454.03130284791 0.000003917079 -1454.03130755309 -0.000004705181 -1454.03130755324 -0.000000000151 -1454.03130765397 -0.000000100730 -1454.03130765983 -0.000000005860 -1454.03130766017 -0.000000000345 -1454.03130766021 -0.000000000033 -1454.03130766022 -0.000000000017 -1454.03130766 18 1.448586064102e+03 -6.053604683083e+03 1.837362626006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 4160749568 MDV= 3924360191 LenX= 3924360191 LenY= 3924316486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811838. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 3.63D+02 8.93D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 9.21D+01 2.39D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 3.45D-01 6.23D-02. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 1.33D-04 1.21D-03. 64 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 1.88D-08 1.62D-05. 8 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 2.29D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 6.62D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 459 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.473 20.692 146.170 -8.749 3.009 124.793 375.756 49.855 294.368 -20.215 -8.768 230.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1309.900S Thu May 4 20:00:11 2017 -100.69795 -88.08317 -18.74435 -14.03782 -10.01176 -9.96618 -9.94368 -9.93725 -9.93325 -9.92714 -9.91993 -9.91860 -9.91735 -9.91525 -9.89229 -9.89103 -9.17695 -7.68406 -7.00264 -6.98913 -6.98855 -5.70708 -5.70242 -5.69379 -0.95687 -0.86289 -0.81087 -0.75794 -0.72968 -0.70534 -0.68713 -0.67351 -0.66344 -0.60783 -0.58551 -0.57299 -0.55493 -0.52864 -0.48314 -0.46251 -0.45207 -0.43349 -0.42540 -0.41444 -0.40547 -0.39173 -0.38479 -0.38358 -0.37991 -0.37024 -0.35974 -0.35200 -0.34383 -0.33872 -0.33373 -0.32753 -0.32034 -0.31568 -0.31424 -0.30815 -0.29260 -0.28725 -0.26261 -0.23296 -0.21991 -0.21562 -0.21191 -0.19923 -0.05714 -0.04729 -0.01316 -0.00998 0.00135 0.02503 0.08641 0.08690 0.09066 0.09136 0.10699 0.11038 0.11233 0.12613 0.12884 0.13355 0.14559 0.14799 0.15212 0.15703 0.16746 0.16986 0.17257 0.17831 0.18576 0.19847 0.20031 0.20431 0.21282 0.22784 0.23565 0.24478 0.24647 0.25312 0.26111 0.26656 0.26961 0.28284 0.28714 0.29309 0.30444 0.33107 0.33253 0.33620 0.34004 0.34176 0.35298 0.35629 0.35836 0.36819 0.37880 0.38977 0.39502 0.39759 0.40140 0.40189 0.42045 0.42730 0.43192 0.43883 0.45596 0.47011 0.48266 0.49373 0.51117 0.52714 0.54500 0.57792 0.58851 0.60345 0.60611 0.61646 0.62729 0.64719 0.67951 0.69143 0.70747 0.72159 0.73192 0.74045 0.77047 0.77815 0.80557 0.82393 0.84467 0.87732 0.88038 0.90239 0.91209 0.92564 0.93378 0.95078 0.95765 0.98357 1.01689 1.02918 1.03530 1.06625 1.07564 1.08761 1.09811 1.10251 1.10488 1.11846 1.13735 1.15467 1.15697 1.17343 1.19178 1.24266 1.27737 1.31555 1.40724 1.44434 1.45634 1.69880 5.15670 5.16809 5.30183 5.89038 5.91947 5.95143 7.43543 8.84843 22.28150 22.38714 22.50065 22.51588 22.52623 22.56153 22.61345 22.62061 22.63868 22.65579 22.66766 22.76787 31.50018 41.55223 191.68511 217.75386 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 Cl S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.044716 0.088064 -0.249210 -0.090931 -0.356371 -0.374016 0.010596 -0.651923 -0.640488 -0.824306 0.654780 -0.311186 -0.382597 -0.219257 -0.229865 -0.229619 0.257790 0.210112 0.242869 0.221241 0.207942 0.248149 0.217845 0.211395 0.249155 0.216337 0.272130 0.336054 0.238679 0.254460 0.232224 0.234663 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 Cl S O N C C C C C C C C C C C C -0.044716 0.088064 -0.249210 -0.090931 0.111531 0.090094 0.010596 0.022013 0.036399 -0.216121 0.654780 -0.311186 -0.143918 0.035203 0.002359 0.005044 0.00000 3.37815690e-01 -5.44346030e-01 8.61051186e-01 2.39473171e+02 2.06924224e+01 1.46169978e+02 -8.74901338e+00 3.00913949e+00 1.24792557e+02 -12.9125 -5.3087 -0.0021 -0.0018 -0.0018 3.6578 16.4190 23.8065 28.3358 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7026 23.5468 28.2316 45.9580 76.2783 84.0880 100.9266 134.5940 138.0530 162.1170 198.6161 203.3071 239.2194 248.2837 303.4495 312.0357 351.2906 361.3978 405.4179 424.1285 447.3140 459.9890 492.2325 512.9584 571.7819 622.9378 632.9093 652.4490 661.9983 738.0606 765.4479 769.9258 781.8110 817.5702 834.1657 867.7538 900.6199 940.3186 949.8233 985.0916 1004.2962 1021.7900 1039.6427 1073.2525 1079.7783 1094.8684 1107.8924 1115.9272 1160.5605 1175.6238 1207.5628 1219.2639 1237.7089 1253.1142 1281.8023 1295.8274 1340.4604 1355.9459 1376.4377 1382.6511 1386.1069 1390.8504 1424.9549 1457.5030 1461.7718 1466.5337 1466.9625 1467.7357 1478.4774 1480.9268 1489.0430 1575.3067 1604.8290 1629.3831 2985.9030 2986.1257 2998.2901 3007.6284 3008.3905 3051.3096 3069.9897 3082.5978 3085.9749 3098.8184 3102.1304 3102.6852 3127.6813 3141.6864 3159.4169 3174.2447 3.9691 4.7960 4.9156 3.3324 2.9753 6.2423 8.6292 3.8946 3.8643 5.4433 1.6320 1.0584 2.6001 3.1408 3.7388 2.9052 3.7787 4.1346 3.9407 3.8540 3.7291 4.2920 3.4046 4.4426 5.7039 9.5833 4.2247 5.3271 6.6296 2.8550 1.4270 1.3065 1.2062 4.4800 2.2469 1.4031 1.6005 2.0870 1.3959 1.3314 2.7197 6.6402 2.1212 2.0420 1.8944 1.8260 1.9771 1.6078 1.0879 1.0576 2.8349 2.3573 1.6206 1.2177 1.4590 1.3031 1.2615 1.2900 8.1020 1.3672 1.6311 1.2635 2.1419 1.0793 1.4995 1.0472 1.5737 1.0664 1.0609 1.0570 1.0871 6.1264 7.1468 8.3898 1.0356 1.0357 1.0615 1.0623 1.0628 1.1019 1.1000 1.0996 1.0990 1.1015 1.1028 1.1023 1.0872 1.0895 1.0949 1.0997 0.0005 0.0016 0.0023 0.0041 0.0102 0.0260 0.0518 0.0416 0.0434 0.0843 0.0379 0.0258 0.0877 0.1141 0.2028 0.1667 0.2747 0.3182 0.3816 0.4085 0.4396 0.5351 0.4860 0.6887 1.0987 2.1911 0.9971 1.3361 1.7118 0.9163 0.4926 0.4563 0.4344 1.7643 0.9212 0.6225 0.7649 1.0872 0.7420 0.7612 1.6162 4.0846 1.3508 1.3858 1.3013 1.2896 1.4298 1.1796 0.8633 0.8612 2.4356 2.0648 1.4627 1.1266 1.4124 1.2892 1.3355 1.3974 9.0439 1.5399 1.8463 1.4401 2.5624 1.3509 1.8878 1.3269 1.9953 1.3535 1.3663 1.3658 1.4201 8.9575 10.8447 13.1234 5.4400 5.4413 5.6225 5.6615 5.6671 6.0444 6.1084 6.1561 6.1661 6.2321 6.2529 6.2520 6.2663 6.3357 6.4391 6.5285 1.0461 0.2851 0.6519 1.0113 0.1544 3.4210 0.2841 0.0049 1.6958 1.4300 2.2239 0.4819 0.7670 2.1690 1.8324 9.6273 20.6228 8.0684 2.6844 3.8837 5.9053 8.8689 3.0787 1.5076 12.3051 9.4353 48.6448 7.0006 11.7046 22.9172 56.5872 6.9244 2.8709 29.6657 69.1073 0.4194 2.5278 6.5749 2.3448 0.0436 3.1332 43.9544 2.4108 30.7935 7.4640 43.5982 126.7802 10.9821 4.7352 0.6810 60.8225 2.7755 118.8102 7.7615 2.8210 31.5132 3.4947 8.6211 0.9731 67.7262 59.3334 37.3307 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