Gaussian 09 GINC-KIMIK2073 CBGUSER 000033061 EM64L-G09RevD.01 2-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 223.5941999999999 0 1 AuxInfo=1/0/N:5,6,12,13,14,15,7,8,9,11,16,10,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29ClO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9113.inp" -scrdir="/scratch/" chk=000033061.chk nprocshared=4 mem=3GB #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 000033061 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 35 16 14 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 34.9688527 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 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 2 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 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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 10 4 7 8 9 6 7 17 18 8 19 20 21 22 23 24 10 25 11 12 13 14 26 15 27 16 28 16 29 1.7206 1.222 1.3429 1.4607 1.4594 1.2866 1.5217 1.5246 1.0958 1.0951 1.5161 1.0971 1.0941 1.097 1.0948 1.0945 1.0969 1.4913 1.1043 1.4788 1.3827 1.3828 1.3948 1.0851 1.395 1.086 1.3949 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 6 6 6 7 7 17 5 5 5 8 8 19 3 3 3 5 5 21 3 3 3 6 6 23 4 4 10 2 2 9 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 10 25 25 9 11 11 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 117.1541 118.1892 106.9027 112.3409 105.4507 110.5627 110.7216 110.2872 111.884 107.9548 104.3358 109.6325 112.2015 110.2502 112.4464 107.9501 105.1796 111.054 111.2921 109.718 111.4512 108.1528 102.3867 112.8171 110.9119 111.2887 110.6897 108.6698 118.0767 126.432 115.4912 116.6452 123.2486 120.1048 119.1052 119.1337 121.7611 119.1164 122.8532 118.0301 119.1279 121.893 118.9791 120.0138 119.2127 120.7736 119.9906 119.212 120.7975 120.016 119.9937 119.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 25 25 2 2 9 9 10 10 13 13 10 10 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 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 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 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 9 9 5 21 22 5 21 22 6 23 24 6 23 24 10 25 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 2 11 2 11 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 1 15 1 15 1 14 1 14 150.0 -79.7867 164.8086 46.1861 -74.3658 29.514 -89.1085 150.3397 -175.1739 65.1119 -57.0648 -40.4216 -160.1358 77.6875 179.8247 -0.0835 -17.427 100.6372 -139.429 101.775 -140.1608 -20.227 -138.626 -20.5618 99.372 -6.5414 112.9742 -127.2625 -125.9263 -6.4107 113.3526 113.8978 -126.5866 -6.8234 34.8965 155.6726 -83.3701 -82.7436 38.0325 158.9899 156.737 -82.4868 38.4705 90.2777 -90.1452 -89.8042 89.7729 179.5406 -0.5369 -0.0074 179.9151 179.9208 -0.2661 0.0004 179.8135 -179.9179 0.0507 0.0025 179.9711 -0.0068 179.9453 -179.8289 0.1232 0.001 -179.9919 -179.9685 0.0386 179.9569 0.0103 0.0055 -179.9411 -179.9539 -0.0073 0.0388 179.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6948 LenP2D= 22761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.68D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00249 0.00633 0.00902 0.01128 0.01904 0.02107 0.02155 0.02155 0.02158 0.02163 0.02197 0.02236 0.02251 0.02301 0.02654 0.02955 0.03118 0.03959 0.04726 0.05000 0.05199 0.05279 0.05656 0.05966 0.06287 0.06585 0.06935 0.07117 0.08331 0.08473 0.09031 0.09999 0.11358 0.15647 0.15890 0.16001 0.16001 0.16015 0.20814 0.21389 0.21460 0.22013 0.22639 0.23982 0.24427 0.24975 0.25004 0.25592 0.28496 0.28617 0.29536 0.30438 0.31288 0.32995 0.33456 0.33923 0.34012 0.34087 0.34198 0.34230 0.34261 0.34345 0.34404 0.34797 0.35164 0.35219 0.35265 0.35299 0.35614 0.37635 0.42420 0.42914 0.46375 0.46542 0.48204 0.48753 0.54324 0.64670 0.74468 0.89745 RFO step: Lambda=-9.27870691D-08. 1 2 3 0.00226007 0.00000362 0.00000000 0.00000230 0.00000068 0.00000068 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 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 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 3.44999 2.42561 2.53357 2.80255 2.81406 2.52305 2.93956 2.91837 2.08792 2.08295 2.92558 2.08786 2.08309 2.08354 2.09518 2.09279 2.09707 2.78363 2.08305 2.85289 2.68708 2.68903 2.66803 2.06299 2.66092 2.06894 2.66027 2.06735 2.66353 2.06685 2.09135 2.21705 1.97478 2.09691 1.80667 1.92425 1.96321 1.92116 1.95963 1.88844 1.82058 1.92193 1.96435 1.91885 1.95444 1.88360 1.79466 1.91687 1.92607 1.98669 1.94744 1.89071 1.80164 1.93190 1.91842 1.96788 1.96418 1.87966 2.17230 2.14784 1.96303 2.02966 2.07773 2.17580 2.17880 2.03261 2.07177 2.10588 2.08136 2.09595 2.11691 2.05728 2.10900 2.07610 2.10728 2.09981 2.06709 2.11247 2.10362 2.07715 2.07742 2.12862 -3.13438 0.00450 2.84742 0.72678 -1.35652 -0.29181 -2.41245 1.78743 3.04574 0.93578 -1.13846 -0.09842 -2.20838 2.00057 3.13406 -0.00265 -0.63087 1.42731 -2.75343 1.42351 -2.80150 -0.69905 -2.75022 -0.69204 1.41041 0.55660 2.62904 -1.50768 -1.49992 0.57252 2.71898 2.67836 -1.53238 0.61408 0.44718 2.53249 -1.62021 -1.61312 0.47219 2.60267 2.57628 -1.62159 0.50889 -3.14087 -0.00235 -0.00371 3.13482 -3.12430 0.01656 0.02044 -3.12189 3.14147 -0.00057 0.00063 -3.14141 3.14071 -0.00090 -0.00157 3.14000 0.00080 -3.14089 -3.14035 0.00115 0.00105 -3.14048 -3.14053 0.00113 3.14079 -0.00137 -0.00071 3.14032 3.14148 0.00045 -0.00017 -3.14121 0.00002 -0.00006 -0.00002 -0.00002 -0.00005 -0.00011 0.00002 0.00002 0.00002 0.00000 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00006 0.00003 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 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 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 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 0.00005 0.00000 0.00014 -0.00009 -0.00006 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00012 -0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00007 -0.00003 0.00002 0.00004 -0.00005 0.00006 -0.00006 -0.00001 0.00009 0.00018 -0.00023 0.00014 -0.00014 -0.00003 -0.00005 0.00003 0.00011 -0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00009 0.00008 -0.00004 -0.00007 0.00005 0.00002 -0.00005 -0.00002 0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00046 -0.00082 -0.00187 -0.00181 -0.00187 -0.00076 -0.00070 -0.00075 0.00218 0.00225 0.00228 0.00096 0.00103 0.00107 -0.00069 -0.00042 0.00035 0.00065 0.00059 0.00044 0.00074 0.00068 0.00043 0.00073 0.00067 0.00021 0.00020 0.00011 0.00013 0.00011 0.00003 0.00014 0.00012 0.00004 -0.00077 -0.00076 -0.00081 -0.00109 -0.00108 -0.00114 -0.00107 -0.00106 -0.00111 0.00049 0.00030 0.00025 0.00005 -0.00036 -0.00030 -0.00016 -0.00010 0.00002 -0.00015 -0.00004 -0.00022 -0.00001 0.00006 0.00005 0.00011 0.00000 -0.00008 0.00018 0.00010 -0.00001 0.00001 -0.00008 -0.00005 -0.00002 0.00003 0.00006 0.00012 0.00003 -0.00003 0.00000 -0.00006 -0.00003 -0.00009 -0.00005 -0.00006 -0.00017 -0.00011 -0.00001 0.00012 0.00003 0.00000 0.00009 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00007 0.00005 0.00003 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 0.00006 -0.00006 -0.00001 -0.00012 0.00003 -0.00015 0.00005 -0.00006 0.00017 -0.00004 -0.00005 -0.00004 0.00012 -0.00004 0.00007 -0.00007 0.00009 -0.00011 0.00000 0.00010 -0.00009 0.00000 0.00011 0.00020 -0.00016 -0.00003 0.00000 -0.00011 0.00007 0.00013 -0.00021 -0.00004 0.00009 -0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00062 -0.00173 -0.00167 -0.00179 -0.00173 0.00036 0.00024 0.00031 0.00196 0.00183 0.00195 -0.00025 -0.00038 -0.00026 0.00027 -0.00008 0.00023 0.00014 0.00011 0.00010 0.00001 -0.00002 -0.00002 -0.00011 -0.00014 -0.00031 -0.00033 -0.00032 -0.00012 -0.00013 -0.00013 -0.00013 -0.00015 -0.00014 0.00003 0.00032 0.00015 0.00012 0.00042 0.00025 0.00019 0.00048 0.00031 0.00012 0.00020 0.00044 0.00051 0.00012 0.00019 0.00004 0.00012 0.00010 0.00029 0.00002 0.00021 -0.00015 -0.00013 -0.00007 -0.00006 0.00004 0.00011 -0.00015 -0.00008 0.00007 0.00006 0.00005 0.00005 0.00003 -0.00005 -0.00004 -0.00012 -0.00008 -0.00001 -0.00007 0.00000 0.00002 -0.00009 0.00009 -0.00015 -0.00023 -0.00012 0.00006 0.00007 0.00002 0.00000 0.00015 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00005 0.00019 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00012 0.00005 -0.00016 0.00005 -0.00012 0.00001 0.00000 0.00011 -0.00005 0.00004 0.00014 -0.00010 0.00011 -0.00007 -0.00009 0.00004 -0.00008 0.00011 0.00006 -0.00011 -0.00003 0.00014 0.00023 -0.00017 -0.00012 0.00008 -0.00015 0.00000 0.00019 -0.00019 -0.00009 0.00006 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00107 -0.00255 -0.00355 -0.00361 -0.00360 -0.00040 -0.00046 -0.00045 0.00414 0.00408 0.00423 0.00072 0.00066 0.00081 -0.00042 -0.00049 0.00058 0.00079 0.00070 0.00055 0.00076 0.00067 0.00041 0.00062 0.00053 -0.00010 -0.00013 -0.00020 0.00001 -0.00002 -0.00010 0.00000 -0.00003 -0.00011 -0.00074 -0.00044 -0.00066 -0.00097 -0.00067 -0.00089 -0.00088 -0.00058 -0.00080 0.00062 0.00049 0.00069 0.00056 -0.00024 -0.00010 -0.00012 0.00002 0.00012 0.00014 -0.00003 -0.00001 -0.00015 -0.00008 -0.00002 0.00006 0.00004 0.00003 0.00002 0.00001 0.00005 0.00007 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00005 -0.00003 -0.00007 -0.00006 3.45001 2.42552 2.53367 2.80240 2.81383 2.52293 2.93961 2.91844 2.08794 2.08296 2.92573 2.08788 2.08310 2.08353 2.09519 2.09281 2.09712 2.78382 2.08308 2.85287 2.68709 2.68906 2.66805 2.06299 2.66093 2.06894 2.66028 2.06736 2.66354 2.06686 2.09140 2.21694 1.97484 2.09676 1.80672 1.92413 1.96322 1.92116 1.95974 1.88839 1.82062 1.92207 1.96425 1.91896 1.95436 1.88351 1.79471 1.91680 1.92619 1.98675 1.94733 1.89069 1.80178 1.93213 1.91825 1.96776 1.96426 1.87951 2.17230 2.14803 1.96285 2.02957 2.07779 2.17582 2.17883 2.03259 2.07176 2.10589 2.08135 2.09595 2.11691 2.05729 2.10898 2.07609 2.10728 2.09981 2.06709 2.11248 2.10361 2.07716 2.07740 2.12862 -3.13330 0.00195 2.84388 0.72317 -1.36012 -0.29221 -2.41291 1.78698 3.04987 0.93986 -1.13423 -0.09770 -2.20772 2.00138 3.13364 -0.00315 -0.63029 1.42810 -2.75273 1.42405 -2.80074 -0.69839 -2.74981 -0.69142 1.41094 0.55651 2.62891 -1.50789 -1.49991 0.57250 2.71889 2.67837 -1.53241 0.61398 0.44644 2.53205 -1.62088 -1.61409 0.47153 2.60178 2.57540 -1.62217 0.50809 -3.14025 -0.00185 -0.00302 3.13538 -3.12454 0.01645 0.02032 -3.12187 3.14159 -0.00043 0.00060 -3.14141 3.14056 -0.00098 -0.00160 3.14006 0.00085 -3.14086 -3.14032 0.00116 0.00110 -3.14041 -3.14056 0.00112 3.14079 -0.00138 -0.00069 3.14032 3.14143 0.00041 -0.00024 -3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000017 0.008214 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.627905e-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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 10 4 7 8 9 6 7 17 18 8 19 20 21 22 23 24 10 25 11 12 13 14 26 15 27 16 28 16 29 1.8257 1.2836 1.3407 1.483 1.4891 1.3351 1.5555 1.5443 1.1049 1.1023 1.5482 1.1048 1.1023 1.1026 1.1087 1.1075 1.1097 1.473 1.1023 1.5097 1.4219 1.423 1.4119 1.0917 1.4081 1.0948 1.4078 1.094 1.4095 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 4 4 7 3 6 6 6 7 7 17 5 5 5 8 8 19 3 3 3 5 5 21 3 3 3 6 6 23 4 4 10 2 2 9 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 10 25 25 9 11 11 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 119.8253 127.0278 113.1467 120.1442 103.5145 110.2511 112.4839 110.0744 112.2784 108.1995 104.3116 110.1187 112.5489 109.9419 111.981 107.9225 102.8266 109.8287 110.3559 113.8288 111.5801 108.3299 103.2263 110.6897 109.9175 112.751 112.5392 107.6965 124.4635 123.0624 112.4736 116.2908 119.045 124.664 124.8361 116.46 118.7039 120.6579 119.2531 120.089 121.2899 117.8734 120.8368 118.9517 120.738 120.3103 118.4355 121.0357 120.5288 119.0118 119.0271 121.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 25 25 2 2 9 9 10 10 13 13 10 10 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 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 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 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 9 9 5 21 22 5 21 22 6 23 24 6 23 24 10 25 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 2 11 2 11 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 1 15 1 15 1 14 1 -179.5866 0.2577 163.1454 41.6414 -77.723 -16.7194 -138.2234 102.4121 174.5078 53.6162 -65.229 -5.6391 -126.5307 114.6241 179.5683 -0.1519 -36.146 81.7791 -157.7597 81.5609 -160.5141 -40.0528 -157.5759 -39.6508 80.8104 31.891 150.633 -86.3837 -85.9391 32.8029 155.7862 153.459 -87.7991 35.1842 25.6213 145.1011 -92.8314 -92.4251 27.0548 149.1223 147.6099 -92.9102 29.1573 -179.9588 -0.1344 -0.2125 179.6119 -179.0092 0.9485 1.171 -178.8713 179.9928 -0.0324 0.036 -179.9893 179.9494 -0.0518 -0.0901 179.9087 0.046 -179.9596 -179.9286 0.0658 0.0599 -179.9365 -179.9389 0.0647 179.9537 -0.0782 -0.0407 179.9274 179.9938 0.0258 -0.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 AuxInfo=1/0/N:5,6,12,13,14,15,7,8,9,11,16,10,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29ClO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.713139 0.000000 8.299449 4.250000 0.000000 7.336710 3.080429 1.342886 0.000000 10.309882 6.528212 2.371568 3.619511 0.000000 9.587041 6.467935 2.318980 3.596965 1.521721 0.000000 9.477685 5.204050 1.460729 2.393232 1.524579 2.424068 0.000000 8.112593 5.256732 1.459409 2.405160 2.399307 1.516097 2.345898 0.000000 6.835464 2.313375 2.184569 1.286645 4.546462 4.233917 3.468101 2.980818 0.000000 5.964775 1.221976 3.575989 2.384447 5.939112 5.682071 4.728874 4.343772 1.491300 0.000000 4.485969 2.379417 4.479306 3.315191 6.800963 6.359139 5.697400 4.886400 2.573552 1.478807 0.000000 3.999917 3.596254 4.370673 3.454046 6.523960 5.860854 5.652200 4.355125 2.900545 2.467374 1.382705 0.000000 3.999788 2.828108 5.784147 4.548338 8.108109 7.730156 6.925914 6.257302 3.827507 2.467774 1.382752 2.415923 0.000000 2.703269 4.769705 5.643202 4.776400 7.667743 6.922324 6.880980 5.437950 4.294949 3.746391 2.394607 1.394787 2.789569 0.000000 2.703062 4.221036 6.797241 5.619037 9.054150 8.563188 7.960670 7.054168 4.968478 3.746913 2.394934 2.789918 1.394957 2.416054 0.000000 1.720626 5.019399 6.737711 5.712865 8.860192 8.210268 7.941131 6.705889 5.156009 4.244149 2.765343 2.416127 2.416087 1.394923 1.395032 0.000000 10.631441 7.272588 3.158272 4.271635 1.095810 2.165134 2.164176 3.005478 5.328479 6.645107 7.389629 7.023876 8.671172 8.066159 9.535264 9.265885 0.000000 11.251863 7.033629 3.088848 4.344788 1.095074 2.166577 2.183595 3.268633 5.155778 6.571023 7.565277 7.384477 8.861876 8.582771 9.882849 9.758863 1.771954 0.000000 10.035197 6.607143 2.756797 4.030718 2.154349 1.097134 3.010270 2.157244 4.408942 5.893046 6.667337 6.241309 8.038328 7.349109 8.926052 8.623844 2.987525 2.307240 0.000000 9.856020 7.392340 3.278916 4.470961 2.184225 1.094077 3.305830 2.182251 5.121098 6.520139 7.030440 6.354891 8.400562 7.265318 9.108987 8.606943 2.347517 2.794196 1.772167 0.000000 9.302770 5.410754 2.118599 2.621367 2.157844 3.112963 1.096998 2.854458 3.872919 4.927264 5.752286 5.689455 6.901306 6.822980 7.862209 7.827908 2.277563 2.941615 3.906608 3.778448 0.000000 10.120363 5.135309 2.119854 2.813885 2.178025 3.229551 1.094814 3.267447 3.738318 4.910006 6.074178 6.250454 7.222604 7.550222 8.373011 8.516291 2.870133 2.336271 3.545412 4.179927 1.774930 0.000000 7.654032 5.176992 2.137010 2.784806 3.346542 2.168307 3.309536 1.094546 2.880864 4.179089 4.585485 3.941964 5.963900 4.978163 6.694352 6.278562 4.019107 4.070614 2.388475 2.688411 3.886934 4.102532 0.000000 7.680403 5.595653 2.115643 2.703481 2.842142 2.162627 2.751562 1.096934 3.444950 4.599622 4.889513 4.189469 6.210711 5.101342 6.859149 6.385285 3.075937 3.872067 3.049354 2.416522 2.842044 3.802083 1.780444 0.000000 7.222998 2.915847 2.478267 2.136009 4.650986 4.096539 3.841616 3.006308 1.104304 2.204764 3.155173 3.326053 4.393138 4.664187 5.476725 5.587692 5.552510 5.130155 4.011385 4.987368 4.477381 4.078106 2.599697 3.710456 0.000000 4.835239 3.937436 3.600360 2.947803 5.626044 4.850193 4.917410 3.360721 2.544695 2.717447 2.171901 1.085091 3.412072 2.131976 3.874543 3.385702 6.128167 6.498635 5.241992 5.300298 5.035551 5.615401 2.901840 3.214354 2.843452 0.000000 4.846216 2.561603 6.204786 4.922522 8.540341 8.296544 7.256937 6.877337 4.186226 2.701878 2.162888 3.406748 1.085977 3.875424 2.143165 3.393258 9.144748 9.217265 8.557589 9.053550 7.244403 7.399609 6.645641 6.917284 4.765849 4.323721 0.000000 2.866234 5.712772 5.938993 5.265991 7.751331 6.878815 7.150655 5.467399 4.901789 4.612081 3.376612 2.146356 3.876478 1.086983 3.406302 2.163080 8.069151 8.702453 7.339788 7.061402 7.083452 7.931122 4.964438 5.020702 5.176752 2.435233 4.962375 0.000000 2.866260 4.881186 7.803781 6.585230 10.073090 9.626997 8.929409 8.120055 5.929936 4.612605 3.376865 3.876808 2.146488 3.406426 1.086966 2.163416 10.548453 10.889741 9.984510 10.186120 8.798535 9.289032 7.772298 7.920806 6.442718 4.961501 2.451588 4.313563 0.000000 1.0375488 0.1845618 0.1613012 -9.97826 -9.93255 -9.92929 -9.92882 -9.92855 -9.92819 -9.92560 -9.92481 -9.91343 -9.89844 -9.89499 -9.20251 -7.02781 -7.01457 -7.01367 -0.98331 -0.95163 -0.84726 -0.81019 -0.79517 -0.71614 -0.70768 -0.69465 -0.67308 -0.62096 -0.58098 -0.57274 -0.53704 -0.52796 -0.51051 -0.48646 -0.47028 -0.45156 -0.44700 -0.42957 -0.41652 -0.40457 -0.40163 -0.38553 -0.38320 -0.37443 -0.37085 -0.35385 -0.35220 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74382 1.22404 0.97440 1.00987 1.08940 0.92281 1.79039 1.79657 1.80191 0.22771 0.22727 0.22753 0.77309 0.85116 0.91128 0.66902 0.79648 0.95016 1.13249 0.85916 0.97769 0.85020 1.34005 1.08941 0.95865 0.42674 0.19245 0.33868 1.15922 0.83094 0.83378 0.71224 0.90911 0.99915 1.15965 0.04335 0.16505 0.30521 1.15983 0.83020 0.89982 0.77506 0.86763 0.87126 1.16186 -0.03629 0.20742 0.23130 1.17423 0.81426 0.72663 0.58746 0.90851 0.88361 0.89970 0.16267 0.14091 0.16049 1.17423 0.81422 0.72753 0.59968 0.85253 0.92299 0.91326 0.06000 0.20625 0.18075 1.17428 0.81419 0.73784 0.58279 0.81871 0.94291 0.89729 0.06962 0.17687 0.14803 1.17430 0.81418 0.73856 0.59570 0.92249 0.79005 0.94301 0.11785 0.05763 0.21305 1.17437 0.81388 0.77286 0.48179 0.90641 0.77823 0.92305 0.07282 0.21561 0.19043 1.17452 0.81366 0.79668 0.33681 0.94375 0.88146 0.68565 0.11225 0.06451 0.15226 1.17429 0.81381 0.75912 0.40043 0.92027 0.93029 0.80063 -0.08494 -0.26683 0.21558 1.17435 0.81391 0.75606 0.55434 0.94508 0.93586 0.75366 0.14233 0.02756 0.22000 1.17435 0.81398 0.75642 0.53667 0.91854 0.97064 0.74338 0.04763 0.19328 0.20030 1.17434 0.81404 0.75281 0.50070 0.90262 0.95481 0.77921 -0.07426 0.18748 0.21786 1.17435 0.81404 0.75258 0.51947 0.95225 0.90522 0.77680 0.16202 -0.08106 0.22466 1.17439 0.81395 0.75721 0.60654 0.85834 0.91334 0.82429 -0.01575 0.00096 0.23944 0.51930 0.25419 0.51968 0.24369 0.51782 0.24818 0.51808 0.26383 0.51898 0.26569 0.52110 0.24696 0.52248 0.24839 0.51977 0.27473 0.50766 0.25444 0.51819 0.22951 0.51287 0.20003 0.51576 0.22699 0.51549 0.22409 1.4587 3.5024 1.1763 3.9721 -89.4687 -106.1741 -101.1222 8.5159 0.7157 0.6679 9.4529 -7.2524 -2.2005 8.5159 0.7157 0.6679 122.4704 -14.7375 9.7102 24.4925 -38.8835 -9.3690 31.8196 -18.6611 0.5448 -4.7138 -6675.4798 -1295.6426 -240.5519 325.0123 -27.8308 170.8252 14.7449 -28.2031 -2.6264 -1316.7261 -1205.7758 -246.5203 12.9552 -11.9315 61.8317 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 0 223.5941999999999 AuxInfo=1/0/N:5,6,12,13,14,15,7,8,9,11,16,10,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29ClO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.807855 0.000000 8.293856 4.659941 0.000000 7.083050 3.590747 1.340710 0.000000 10.075126 6.974835 2.366705 3.631286 0.000000 10.646719 6.548078 2.381017 3.695227 1.555547 0.000000 8.588203 6.006320 1.483045 2.444330 1.544333 2.434640 0.000000 9.616654 5.019582 1.489136 2.533697 2.450937 1.548150 2.480560 0.000000 7.150736 2.343573 2.319036 1.335138 4.653634 4.361085 3.676299 2.908155 0.000000 6.150512 1.283577 3.702989 2.485612 6.042734 5.831744 4.929658 4.377465 1.473035 0.000000 4.644048 2.410043 4.430702 3.090432 6.670310 6.756291 5.348054 5.438269 2.641710 1.509685 0.000000 4.108582 3.730155 4.230029 2.979000 6.221090 6.605068 4.771384 5.511207 3.160155 2.598764 1.421942 0.000000 4.102536 2.771125 5.832460 4.495938 8.085713 8.130365 6.769801 6.761557 3.881567 2.493672 1.422974 2.447524 0.000000 2.794227 4.871402 5.504600 4.323473 7.313367 7.852701 5.826496 6.852856 4.570295 3.878907 2.462247 1.411863 2.825497 0.000000 2.795860 4.178803 6.821351 5.487534 8.962663 9.180032 7.560860 7.899121 5.099540 3.810370 2.467569 2.837571 1.408099 2.463543 0.000000 1.825656 5.025869 6.658298 5.391344 8.600806 9.033913 7.133126 7.913249 5.351112 4.325242 2.818394 2.428861 2.420634 1.407752 1.409480 0.000000 10.246669 7.171440 2.833826 3.974117 1.104877 2.197789 2.185648 2.872968 4.927454 6.269454 6.888750 6.460454 8.272480 7.528725 9.140162 8.789467 0.000000 10.686911 7.974841 3.319796 4.547501 1.102252 2.223982 2.211468 3.417698 5.637766 7.005354 7.543789 6.971537 8.966249 7.966525 9.770264 9.304173 1.787861 0.000000 10.963889 6.940798 2.905321 4.145153 2.196070 1.104847 2.856445 2.187288 4.801427 6.237305 7.139708 6.967090 8.503977 8.187745 9.537205 9.373695 3.090553 2.458137 0.000000 11.581927 7.162312 3.308411 4.581216 2.224845 1.102324 3.404805 2.211203 5.099737 6.565743 7.588495 7.523319 8.931397 8.793684 10.031280 9.945939 2.463383 2.738886 1.784762 0.000000 7.996033 6.164316 2.127060 2.644877 2.230791 3.391405 1.102563 3.321776 3.938454 5.001255 5.168696 4.400544 6.556127 5.304222 7.205269 6.646880 2.438621 2.788425 3.925592 4.245627 0.000000 8.562067 6.378581 2.138369 2.889309 2.207658 2.918224 1.108722 3.096733 4.114848 5.276107 5.577145 4.898790 6.976954 5.854860 7.689532 7.182900 3.086543 2.449743 2.921826 3.972056 1.792706 0.000000 9.776257 4.716877 2.146927 2.850896 3.378470 2.224706 3.268500 1.107455 2.873353 4.251656 5.442459 5.695982 6.685173 7.068411 7.891647 8.031957 3.936708 4.218843 2.402140 2.810941 4.175569 3.610799 0.000000 9.828259 4.876465 2.138909 2.907176 3.005897 2.223811 3.183864 1.109722 3.002008 4.383698 5.541616 5.761372 6.789965 7.119836 7.979409 8.096987 3.029735 4.048078 3.079068 2.441128 3.793517 4.000153 1.790276 0.000000 8.164505 2.466478 2.620390 2.145571 4.764724 4.134801 4.099097 2.591363 1.102304 2.150877 3.562054 4.241461 4.642110 5.646006 5.954510 6.348234 5.020293 5.781151 4.577748 4.706921 4.546756 4.593860 2.329731 2.504933 0.000000 4.969180 4.097751 3.337227 2.229124 5.191563 5.677774 3.715754 4.722022 2.841988 2.832340 2.175050 1.091689 3.435992 2.174994 3.929246 3.421937 5.469700 5.903218 6.039033 6.625691 3.335641 3.842487 5.020320 5.069925 3.938228 0.000000 4.977751 2.369691 6.279623 4.985275 8.594120 8.465265 7.374954 7.010280 4.108501 2.635589 2.163387 3.429143 1.094838 3.920060 2.182174 3.423770 8.766933 9.528458 8.842095 9.192594 7.261719 7.629959 6.823224 6.945047 4.644632 4.325792 0.000000 2.919072 5.856754 5.771296 4.744731 7.306195 8.028816 5.814107 7.205838 5.247971 4.777397 3.456818 2.183825 3.919424 1.093997 3.450076 2.175568 7.525632 7.837518 8.337665 8.995892 5.179167 5.758106 7.515438 7.546685 6.348076 2.518335 5.014041 0.000000 2.925018 4.818466 7.868958 6.530194 10.035788 10.213583 8.645882 8.895133 6.045430 4.676985 3.462060 3.931253 2.183353 3.451072 1.093731 2.179231 10.198002 10.855836 10.568177 11.044981 8.292654 8.774109 8.841761 8.933917 6.825093 5.022938 2.533204 4.347368 0.000000 1.0145167 0.1776248 0.1520151 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6894 LenP2D= 22492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.13D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1108.52575206013 -1108.60776443129 -0.082012371160 -1108.63375130053 -0.025986869242 -1108.19383827575 0.439913024779 -1108.79654385451 -0.602705578758 -1108.81598339244 -0.019439537925 -1108.82182139251 -0.005838000072 -1108.82195004206 -0.000128649554 -1108.82203767080 -0.000087628741 -1108.82204873782 -0.000011067018 -1108.82222998236 -0.000181244534 -1108.82222987285 0.000000109505 -1108.82223014762 -0.000000274772 -1108.82223025015 -0.000000102524 -1108.82223028968 -0.000000039533 -1108.82223029115 -0.000000001468 -1108.82223029125 -0.000000000101 -1108.82223029126 -0.000000000016 -1108.82223029129 -0.000000000024 -1108.82223029 19 1.105774144110e+03 -4.811965058278e+03 1.493605172193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73895753e-01 1.37793591e+00 4.62776797e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 7 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 -0.035081170 0.025911571 -0.004387368 -0.009110418 -0.067200485 -0.004980764 0.059571939 0.016288916 0.019038308 -0.026367971 -0.026374766 -0.025611628 0.015183422 0.000655767 -0.006080113 0.004726244 0.010148201 0.012744083 0.002008559 -0.007742359 -0.012923863 -0.002597315 0.009069770 0.014843770 -0.031753754 0.004950820 0.016890503 0.004435583 0.039735480 0.002024897 0.030859075 -0.017803387 0.004365347 -0.004623959 0.023228717 0.001830111 -0.023855623 -0.005398989 -0.004470902 0.004961889 0.015253508 0.002421477 -0.010502503 -0.012253801 -0.002944331 0.022842957 -0.014971227 0.002911068 0.003348451 0.001596409 -0.004208909 0.004868950 -0.001606215 0.000105049 -0.000906864 -0.000211775 0.004992144 0.000433230 0.006493651 0.000771678 -0.004444588 -0.001301052 -0.010672553 -0.002313341 -0.006630520 -0.000201414 -0.005340280 0.000117815 0.003802511 -0.005883327 0.008068663 -0.009404903 0.006707284 0.001048975 -0.000329742 0.006660092 -0.000983549 0.000304144 0.004129404 -0.005810721 0.000303038 -0.002142503 0.005717600 0.000010790 -0.005813463 0.000002980 -0.001142427 0.067200485 0.015647014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1108.88664091112 -1108.88666758799 -0.000026676867 -1108.88666763006 -0.000000042075 -1108.88666774185 -0.000000111790 -1108.88666780012 -0.000000058266 -1108.88666781059 -0.000000010467 -1108.88666781250 -0.000000001916 -1108.88666781260 -0.000000000102 -1108.88666781263 -0.000000000025 -1108.88666781 9 1.104404497371e+03 -4.766099272938e+03 1.471701222937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74383 1.22402 0.97456 1.01045 1.08738 0.92849 1.79077 1.80125 1.79554 0.22824 0.22787 0.22802 0.77091 0.89946 0.82989 0.73497 0.95438 0.83215 1.13254 0.85916 0.97419 0.87240 1.32222 0.99150 1.04560 0.44796 0.33166 0.27918 1.15925 0.83108 0.82992 0.69894 0.90468 1.12203 1.01312 0.05468 0.32605 0.18677 1.15983 0.83018 0.89401 0.77314 0.90981 0.90411 1.07252 -0.01354 0.23281 0.21936 1.17428 0.81428 0.72482 0.63168 0.86867 0.89584 0.89868 0.10658 0.14682 0.18171 1.17428 0.81425 0.72342 0.64296 0.88258 0.88708 0.89252 0.13721 0.13599 0.16809 1.17434 0.81426 0.73875 0.61059 0.88759 0.89744 0.84374 0.10049 0.18465 0.09018 1.17432 0.81429 0.73443 0.63601 0.81451 0.94321 0.87669 0.05333 0.20195 0.11554 1.17432 0.81407 0.75483 0.54670 0.91178 0.83860 0.86611 0.06969 0.21780 0.17014 1.17459 0.81376 0.78577 0.39663 0.91978 0.73952 0.82055 0.03935 0.14597 0.08124 1.17438 0.81390 0.75488 0.45694 0.90339 0.81674 0.87786 -0.09592 0.11551 -0.09407 1.17440 0.81396 0.75650 0.56986 0.96203 0.77826 0.86561 0.14700 0.18360 0.05666 1.17441 0.81401 0.75664 0.55740 0.90774 0.78864 0.90515 0.03800 0.21018 0.18384 1.17437 0.81407 0.75103 0.52558 0.89396 0.81909 0.90720 -0.07401 0.22210 0.19648 1.17437 0.81408 0.75159 0.53632 0.95099 0.80579 0.86415 0.16677 0.16305 -0.00033 1.17454 0.81395 0.75549 0.64011 0.83266 0.83944 0.84883 -0.02144 0.17756 0.03342 0.51358 0.25177 0.51298 0.25272 0.51409 0.25190 0.51313 0.24939 0.51336 0.23682 0.51324 0.25582 0.51179 0.24032 0.51085 0.24473 0.51031 0.25342 0.50906 0.19649 0.50784 0.20793 0.51201 0.23687 0.51162 0.23265 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 Cl O N 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 -0.062189 -0.256411 -0.126521 0.017774 -0.443358 -0.458378 -0.342032 -0.364283 -0.364052 0.082839 0.276385 -0.307874 -0.336006 -0.229872 -0.226779 -0.094559 0.234649 0.234301 0.234009 0.237484 0.249820 0.230939 0.247895 0.244419 0.236270 0.294450 0.284233 0.251119 0.255728 0.00000 2.95007160e+00 8.18470465e-01 -5.79054894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4983 2.0803 -1.4718 7.9195 -82.8335 -103.0346 -107.1330 5.3438 -2.6412 2.2697 14.8335 -5.3675 -9.4660 5.3438 -2.6412 2.2697 224.4018 -38.1108 20.5512 46.2298 -21.4898 56.6842 61.9996 3.9786 4.4724 -4.8883 -6768.1203 -521.7090 -1264.8775 -13.1028 -755.8997 -179.3508 256.6168 -579.2179 274.6955 -1254.8238 -1399.0366 -306.5560 71.3587 -194.4063 -69.7996 0 -1108.8866678 7.955E-9 3.583E-5 11.0283448,-3.9906382,-7.0377067,3.9729937,-1.9636867,1.6874677 C01 [X(C12H13Cl1N2O1)] 2.9500716 0.8184705 -0.5790549 @ -0.000013964 0.000001398 -0.000013975 0.000015901 0.000040279 -0.000041331 0.000055743 -0.000131693 -0.000014207 -0.000054227 0.000040006 0.000080423 0.000024832 -0.000020528 -0.000045858 0.000020232 0.000048243 0.000032029 -0.000039768 0.000023298 0.000030098 -0.000071766 0.000024635 -0.000050947 0.000117491 0.000074141 -0.000128534 -0.000065428 -0.000058477 0.000084614 0.000037345 -0.000005516 -0.000010126 -0.000007805 0.000011681 -0.000011638 -0.000011425 -0.000002674 0.000004150 0.000006869 0.000003498 -0.000005035 -0.000004146 -0.000008045 0.000007617 0.000001649 0.000001170 -0.000003914 -0.000002144 0.000014298 0.000018677 0.000003717 0.000013009 0.000009637 0.000008649 -0.000020345 -0.000009531 0.000005303 -0.000014104 0.000001320 -0.000014509 -0.000002896 -0.000000239 0.000005212 -0.000008775 0.000002063 0.000006317 -0.000002089 0.000024845 -0.000014318 0.000007911 0.000022964 -0.000002682 -0.000019945 0.000028091 0.000001196 -0.000004840 -0.000002412 -0.000002555 -0.000005023 0.000001269 0.000002280 -0.000000069 -0.000008459 -0.000007999 0.000001454 -0.000001590 223.5941999999999 AuxInfo=1/0/N:5,6,12,13,14,15,7,8,9,11,16,10,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29ClO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000033061 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:5,6,12,13,14,15,7,8,9,11,16,10,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29ClO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22230.inp" -scrdir="/scratch/" chk=000033061-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033061 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 35 16 14 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 34.9688527 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 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 2 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 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| 0.000170 0.000052 0.094105 0.031790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.375761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.1068832808 194 448 194 62 62 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 29 29 29 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 0 223.5941999999999 AuxInfo=1/0/N:5,6,12,13,14,15,7,8,9,11,16,10,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29ClO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.807855 0.000000 8.293855 4.659942 0.000000 7.083051 3.590748 1.340709 0.000000 10.075126 6.974835 2.366705 3.631286 0.000000 10.646719 6.548078 2.381017 3.695226 1.555546 0.000000 8.588203 6.006321 1.483045 2.444330 1.544333 2.434640 0.000000 9.616654 5.019582 1.489136 2.533697 2.450937 1.548151 2.480561 0.000000 7.150736 2.343573 2.319035 1.335138 4.653633 4.361085 3.676299 2.908154 0.000000 6.150512 1.283578 3.702989 2.485612 6.042733 5.831744 4.929659 4.377465 1.473035 0.000000 4.644047 2.410043 4.430702 3.090433 6.670310 6.756291 5.348055 5.438269 2.641710 1.509685 0.000000 4.108582 3.730156 4.230029 2.979001 6.221090 6.605068 4.771384 5.511207 3.160155 2.598764 1.421942 0.000000 4.102536 2.771125 5.832459 4.495938 8.085712 8.130364 6.769801 6.761556 3.881566 2.493671 1.422974 2.447524 0.000000 2.794227 4.871403 5.504599 4.323473 7.313366 7.852700 5.826496 6.852855 4.570295 3.878907 2.462247 1.411863 2.825497 0.000000 2.795859 4.178803 6.821351 5.487535 8.962663 9.180032 7.560860 7.899121 5.099540 3.810370 2.467570 2.837571 1.408099 2.463543 0.000000 1.825655 5.025870 6.658298 5.391345 8.600807 9.033913 7.133127 7.913249 5.351112 4.325242 2.818395 2.428861 2.420635 1.407753 1.409480 0.000000 10.246669 7.171441 2.833826 3.974117 1.104877 2.197789 2.185649 2.872968 4.927454 6.269454 6.888750 6.460453 8.272479 7.528725 9.140161 8.789467 0.000000 10.686911 7.974841 3.319796 4.547501 1.102252 2.223982 2.211468 3.417698 5.637765 7.005354 7.543789 6.971537 8.966249 7.966524 9.770264 9.304174 1.787861 0.000000 10.963889 6.940799 2.905321 4.145152 2.196070 1.104848 2.856445 2.187288 4.801427 6.237305 7.139708 6.967090 8.503977 8.187745 9.537206 9.373695 3.090554 2.458138 0.000000 11.581927 7.162312 3.308412 4.581216 2.224845 1.102324 3.404805 2.211203 5.099736 6.565743 7.588495 7.523319 8.931397 8.793684 10.031279 9.945940 2.463384 2.738887 1.784762 0.000000 7.996034 6.164316 2.127060 2.644877 2.230791 3.391405 1.102564 3.321776 3.938454 5.001255 5.168696 4.400544 6.556127 5.304222 7.205269 6.646881 2.438620 2.788425 3.925592 4.245627 0.000000 8.562067 6.378581 2.138368 2.889308 2.207659 2.918223 1.108722 3.096733 4.114847 5.276107 5.577144 4.898790 6.976953 5.854860 7.689531 7.182900 3.086543 2.449744 2.921826 3.972055 1.792706 0.000000 9.776257 4.716878 2.146928 2.850896 3.378470 2.224706 3.268500 1.107455 2.873353 4.251656 5.442460 5.695983 6.685173 7.068412 7.891648 8.031958 3.936708 4.218843 2.402139 2.810941 4.175570 3.610799 0.000000 9.828259 4.876466 2.138910 2.907175 3.005896 2.223811 3.183864 1.109721 3.002008 4.383698 5.541616 5.761372 6.789964 7.119836 7.979409 8.096988 3.029735 4.048078 3.079068 2.441128 3.793517 4.000152 1.790276 0.000000 8.164505 2.466479 2.620389 2.145571 4.764723 4.134800 4.099096 2.591362 1.102304 2.150877 3.562054 4.241461 4.642109 5.646006 5.954510 6.348235 5.020293 5.781150 4.577748 4.706920 4.546755 4.593859 2.329731 2.504933 0.000000 4.969181 4.097751 3.337226 2.229123 5.191562 5.677773 3.715754 4.722022 2.841988 2.832340 2.175050 1.091689 3.435992 2.174994 3.929246 3.421938 5.469699 5.903217 6.039033 6.625690 3.335641 3.842486 5.020320 5.069925 3.938227 0.000000 4.977751 2.369691 6.279623 4.985275 8.594119 8.465265 7.374954 7.010280 4.108501 2.635589 2.163387 3.429143 1.094838 3.920060 2.182174 3.423770 8.766933 9.528458 8.842094 9.192593 7.261719 7.629958 6.823224 6.945047 4.644632 4.325792 0.000000 2.919072 5.856754 5.771295 4.744731 7.306194 8.028816 5.814107 7.205838 5.247971 4.777397 3.456818 2.183825 3.919425 1.093997 3.450076 2.175568 7.525632 7.837517 8.337665 8.995892 5.179167 5.758106 7.515438 7.546685 6.348075 2.518336 5.014041 0.000000 2.925018 4.818466 7.868958 6.530194 10.035788 10.213583 8.645883 8.895134 6.045431 4.676985 3.462060 3.931254 2.183354 3.451073 1.093731 2.179232 10.198003 10.855836 10.568177 11.044981 8.292655 8.774109 8.841762 8.933917 6.825094 5.022939 2.533204 4.347369 0.000000 C12H13ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:5,6,12,13,14,15,7,8,9,11,16,10,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:29ClO1NN2CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s3s6;s4;s2s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0145168 0.1776248 0.1520151 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= 8001 NPrTT= 40277 LenC2= 6894 LenP2D= 22492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.13D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1108.56548140801 -1107.63991223427 0.925569173745 -1108.43728235449 -0.797370120216 -1108.81652590082 -0.379243546330 -1108.85207657259 -0.035550671770 -1108.88184140037 -0.029764827782 -1108.88478604492 -0.002944644553 -1108.88633889771 -0.001552852787 -1108.88651517207 -0.000176274364 -1108.88652975828 -0.000014586207 -1108.88653241157 -0.000002653293 -1108.88660353928 -0.000071127708 -1108.88660342613 0.000000113147 -1108.88660339629 0.000000029847 -1108.88660379575 -0.000000399461 -1108.88660387987 -0.000000084119 -1108.88660388330 -0.000000003437 -1108.88660388343 -0.000000000126 -1108.88660388346 -0.000000000027 -1108.88660388346 -0.000000000009 -1108.88660388 20 1.104404736982e+03 -4.766099923336e+03 1.471701699190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 6.45D+02 1.77D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 2.55D+02 3.58D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 1.49D+00 1.61D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 9.62D-04 3.75D-03. 61 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 2.33D-07 3.93D-05. 10 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 1.53D-11 3.63D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 3.92D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.978 7.267 173.729 1.654 2.125 76.785 450.210 51.758 425.996 5.379 9.498 120.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1422.200S Tue May 2 23:35:25 2017 -100.69986 -18.73470 -14.07463 -14.05618 -9.97775 -9.96713 -9.95739 -9.95390 -9.93001 -9.92875 -9.92643 -9.91757 -9.91682 -9.91646 -9.91055 -9.91000 -9.17889 -7.00453 -6.99108 -6.99057 -0.96155 -0.92664 -0.81598 -0.80593 -0.75798 -0.72032 -0.69764 -0.68473 -0.67482 -0.62804 -0.56828 -0.55872 -0.55487 -0.53416 -0.50629 -0.49357 -0.47552 -0.43938 -0.42627 -0.41715 -0.40820 -0.40368 -0.40016 -0.38914 -0.38366 -0.37639 -0.36158 -0.35031 -0.34037 -0.33847 -0.33652 -0.32500 -0.31566 -0.31380 -0.30803 -0.27902 -0.26562 -0.23862 -0.23464 -0.21759 -0.19840 -0.19305 -0.09960 -0.04448 -0.04328 -0.01020 0.03105 0.05854 0.06835 0.06992 0.07352 0.09410 0.10075 0.11111 0.11402 0.12202 0.13650 0.14771 0.15213 0.15415 0.15943 0.16394 0.17184 0.17539 0.17710 0.18516 0.20309 0.21223 0.21870 0.22391 0.23225 0.24777 0.26075 0.26376 0.26690 0.27333 0.27744 0.28394 0.30085 0.30706 0.31474 0.32663 0.33273 0.33861 0.34503 0.35225 0.36122 0.36757 0.37387 0.37825 0.38261 0.39114 0.39532 0.40165 0.41399 0.41901 0.42398 0.42677 0.43245 0.43572 0.45170 0.47378 0.48228 0.49944 0.51639 0.52226 0.53117 0.53955 0.57514 0.60224 0.61649 0.62258 0.63926 0.66300 0.68976 0.70054 0.71040 0.72474 0.74230 0.77187 0.78568 0.78781 0.82025 0.84786 0.85939 0.88967 0.89157 0.89893 0.92066 0.94289 0.95546 0.96231 0.97224 1.01378 1.02695 1.04212 1.04817 1.06396 1.07630 1.08501 1.10908 1.12721 1.16540 1.17533 1.19569 1.21363 1.23453 1.30286 1.35325 1.37426 1.40602 1.48095 1.59372 1.70625 5.87756 5.91023 5.91278 8.80654 22.26713 22.45763 22.47258 22.53982 22.56598 22.57012 22.58659 22.63125 22.64820 22.68827 22.70188 22.77664 31.38223 31.55832 41.56837 217.70778 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 Cl O N 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 -0.062172 -0.256440 -0.126469 0.017700 -0.443426 -0.458241 -0.342288 -0.364144 -0.364028 0.082911 0.276458 -0.308010 -0.335993 -0.229863 -0.226789 -0.094597 0.234666 0.234308 0.233963 0.237440 0.249904 0.231006 0.247841 0.244381 0.236264 0.294527 0.284227 0.251131 0.255730 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 O N N C C C C C C C C C C C C -0.062172 -0.256440 -0.126469 0.017700 0.025549 0.013162 0.138622 0.128079 -0.127764 0.082911 0.276458 -0.013483 -0.051766 0.021268 0.028941 -0.094597 0.00000 -2.82332639e+00 -1.31787671e+00 -1.70991612e-02 2.72978267e+02 7.26666241e+00 1.73728834e+02 1.65365527e+00 2.12535150e+00 7.67849805e+01 -9.7726 -7.2100 -2.2328 0.0014 0.0024 0.0025 18.9905 32.1605 58.1687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6716 31.9767 58.1614 65.5011 90.6194 152.8160 158.4140 193.8166 202.8101 235.9969 270.2170 301.1240 316.1010 364.7718 379.0942 409.5255 473.7388 497.1793 532.6948 569.9270 622.4358 631.7378 669.0074 688.7325 744.8419 757.8762 798.3100 841.5192 850.5151 854.4122 855.2733 892.6537 906.7533 926.6155 981.9067 989.2020 996.2255 999.2392 1058.5628 1068.8247 1081.0691 1102.9293 1104.4954 1152.0911 1159.7486 1171.6705 1180.4846 1209.0152 1234.1268 1249.6372 1290.1333 1299.6576 1303.8742 1311.7389 1331.7698 1335.5613 1367.2210 1383.2556 1395.8660 1470.0258 1470.5229 1473.1311 1483.2766 1492.1308 1504.4019 1527.8922 1581.0736 1592.5197 2960.7920 2974.1556 3010.1450 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