Gaussian 09 GINC-KIMIK2025 CBGUSER 000234964 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.60829999999987 0 1 AuxInfo=1/0/N:7,8,18,17,16,15,5,6,14,12,11,9,13,10,1,4,3,2/E:(1,2)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s6;s4;s2s9;s1s9;s10;s3s11;s12s13;s12;s14;s15;s16s17;s5;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27481.inp" -scrdir="/scratch/" chk=000234964.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234964 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 16 17 17 18 11 10 13 5 6 9 6 7 19 8 20 21 22 23 24 25 26 10 11 12 13 14 15 14 16 17 27 18 28 18 29 30 1.7048 1.2096 1.2099 1.498 1.4978 1.396 1.5381 1.5021 1.1042 1.5022 1.1047 1.1007 1.0971 1.0997 1.1004 1.0996 1.0974 1.5225 1.3561 1.4914 1.4829 1.4076 1.3983 1.5021 1.3965 1.4018 1.0938 1.4024 1.0949 1.3951 1.0905 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 6 6 7 4 4 5 5 8 5 5 5 21 21 22 6 6 6 24 24 25 4 4 10 2 2 9 1 1 9 10 10 14 3 3 11 12 12 13 12 12 17 14 14 18 15 15 18 16 16 17 4 4 5 5 5 5 5 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 17 17 17 18 18 18 9 9 7 19 7 19 19 8 20 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 11 11 9 12 12 9 13 13 14 15 15 11 14 14 13 16 16 17 27 27 18 28 28 18 29 29 17 30 30 125.3979 125.6949 116.4722 118.2291 122.9097 117.2622 112.775 116.4506 118.1125 122.6385 117.7545 112.6848 110.5604 111.0157 112.4953 108.2941 106.5492 107.7217 110.6672 112.5329 110.8755 106.722 108.1307 107.7083 116.3668 123.4489 119.7888 121.2316 123.0274 115.7061 121.4954 114.4461 124.038 120.8819 119.1243 119.9848 122.4096 122.2002 115.3833 121.0435 119.8876 119.0689 119.9077 119.5876 120.5043 119.9789 119.4146 120.6064 120.0986 119.6965 120.2046 120.1396 119.665 120.1954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 9 5 5 6 6 7 7 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 20 20 20 4 4 11 11 4 4 10 10 2 2 9 9 1 1 9 9 10 10 15 15 10 10 14 14 3 3 11 11 12 12 13 13 12 12 27 27 14 14 28 28 15 15 29 29 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 6 6 9 9 9 9 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 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 19 8 20 10 11 10 11 8 20 8 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 12 2 12 1 13 1 13 14 15 14 15 3 14 3 14 13 16 13 16 17 27 17 27 12 16 12 16 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -130.3044 8.9991 131.0643 -7.887 -131.7047 55.5467 -53.4533 133.7981 0.106 148.8167 -148.3479 0.3628 85.2796 -154.506 -33.7066 154.1123 -85.6733 35.126 -56.179 64.0354 -175.1652 -89.68 29.6236 150.3323 -158.4446 -39.141 81.5677 51.4327 170.7363 -68.5551 27.6421 -154.443 -159.3282 18.5868 -12.4303 165.8302 175.0573 -6.6821 162.0397 -16.8698 -15.8338 165.2567 -8.8595 170.2028 172.7697 -8.168 1.3273 -178.7773 -179.7725 0.1229 179.2853 -0.4809 0.3658 -179.4003 -170.051 10.0527 10.8844 -169.0118 -0.4809 179.4149 179.4166 -0.6876 -0.4973 179.6945 179.2667 -0.5415 0.351 -179.7469 -179.5436 0.3586 0.1394 -179.7623 179.9466 0.0449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 47384 LenC2= 8312 LenP2D= 27188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.80D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00630 0.00741 0.01145 0.01433 0.01522 0.01714 0.01772 0.01804 0.01823 0.01989 0.02060 0.02087 0.02089 0.02104 0.02110 0.02123 0.02194 0.02353 0.02777 0.04280 0.04497 0.05004 0.05746 0.05753 0.05927 0.05976 0.11119 0.11580 0.12482 0.15547 0.15939 0.15986 0.16000 0.16000 0.16000 0.16002 0.16005 0.16010 0.16081 0.17131 0.17383 0.21999 0.22616 0.23938 0.24489 0.24740 0.24997 0.25007 0.25062 0.25185 0.26372 0.26617 0.28341 0.29999 0.31025 0.32046 0.32160 0.32271 0.32546 0.33151 0.33333 0.33615 0.33712 0.33725 0.33955 0.33990 0.34070 0.34261 0.34381 0.34717 0.34750 0.35644 0.37636 0.40667 0.41631 0.44881 0.44994 0.45699 0.45807 0.47065 0.56462 0.85196 1.00054 RFO step: Lambda=-5.60567808D-07. 1 2 3 0.00201180 0.00000381 0.00000000 0.00000589 0.00000558 0.00000558 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 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 3.43169 2.39906 2.40752 2.82087 2.80912 2.59424 2.92416 2.86544 2.07841 2.86486 2.07778 2.08612 2.08882 2.08269 2.08499 2.08317 2.08867 2.86820 2.63443 2.81181 2.77088 2.68663 2.67775 2.84562 2.67019 2.66443 2.06832 2.66847 2.06789 2.67785 2.06923 2.06970 2.33428 2.29576 2.07612 1.99651 2.16174 2.00508 1.99995 2.07312 1.99923 2.16945 2.00748 1.99085 1.92188 1.91808 1.95002 1.89045 1.88662 1.89546 1.90471 1.95268 1.92314 1.88884 1.89679 1.89660 2.02053 2.17821 2.08120 2.09407 2.13109 2.05801 2.08957 2.02186 2.17159 2.10759 2.08154 2.09405 2.14621 2.10746 2.02951 2.11844 2.08982 2.07492 2.09527 2.06783 2.12009 2.09631 2.06180 2.12508 2.09323 2.09507 2.09488 2.09769 2.09213 2.09336 -2.15402 0.30032 2.08859 -0.34924 -2.34527 0.88386 -0.77812 2.45101 -0.00360 2.60871 -2.61662 -0.00431 1.42651 -2.77555 -0.67024 2.64224 -1.55982 0.54549 -1.02655 1.05457 -3.12330 -1.42826 0.66153 2.77352 -2.65367 -0.56388 1.54810 1.01278 3.10257 -1.06863 0.08778 -3.05888 -3.13618 0.00036 -0.06442 3.05676 -3.11566 0.00552 3.13379 -0.01136 -0.00263 3.13540 -0.03144 3.11329 3.12985 -0.00860 -0.00067 3.13884 -3.13868 0.00083 -3.13920 0.00190 -0.00114 3.13996 -3.13254 0.01112 0.00598 -3.13354 -0.00003 -3.14125 3.13953 -0.00169 0.00064 -3.14124 -3.14044 0.00087 -0.00046 -3.14128 3.14074 -0.00007 0.00016 3.14097 -3.14115 -0.00034 0.00009 0.00012 0.00008 0.00014 0.00014 -0.00001 -0.00008 -0.00002 0.00003 -0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00011 -0.00008 -0.00005 -0.00005 0.00003 -0.00002 -0.00003 0.00000 -0.00005 0.00000 -0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00012 0.00012 0.00001 -0.00002 -0.00007 0.00004 0.00001 -0.00001 -0.00002 -0.00011 0.00005 0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00003 0.00007 0.00003 -0.00002 -0.00002 0.00015 -0.00001 -0.00014 -0.00001 -0.00007 0.00008 -0.00008 -0.00003 0.00010 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00006 -0.00004 0.00000 0.00003 -0.00002 -0.00004 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00017 0.00011 0.00016 -0.00050 -0.00045 -0.00052 0.00005 0.00005 0.00013 0.00000 0.00017 -0.00008 -0.00001 -0.00008 -0.00009 -0.00008 -0.00002 0.00010 0.00010 -0.00008 -0.00025 -0.00003 0.00004 -0.00002 0.00004 -0.00006 -0.00001 -0.00002 -0.00002 -0.00009 -0.00002 -0.00001 0.00204 0.00209 0.00055 -0.00009 -0.00004 -0.00005 -0.00015 0.00042 -0.00007 0.00005 -0.00006 -0.00014 -0.00014 0.00007 0.00000 -0.00001 0.00008 0.00000 -0.00026 0.00006 0.00001 0.00024 -0.00005 0.00001 0.00012 -0.00006 -0.00015 -0.00002 -0.00004 0.00006 -0.00013 0.00009 0.00005 -0.00008 0.00010 -0.00002 0.00011 -0.00019 0.00003 0.00002 -0.00006 0.00004 0.00005 -0.00005 -0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00005 -0.00005 0.00272 0.00308 -0.00269 -0.00292 -0.00242 -0.00167 0.00168 0.00244 -0.00023 -0.00058 0.00034 -0.00001 -0.00122 -0.00128 -0.00123 -0.00107 -0.00113 -0.00108 -0.00161 -0.00167 -0.00162 0.00264 0.00280 0.00285 0.00257 0.00273 0.00278 0.00289 0.00305 0.00310 0.00045 0.00037 -0.00026 -0.00034 -0.00152 -0.00055 -0.00077 0.00020 0.00021 0.00008 0.00029 0.00016 0.00064 0.00095 -0.00031 0.00001 -0.00007 -0.00008 0.00006 0.00005 0.00008 0.00021 -0.00005 0.00008 0.00023 0.00024 -0.00008 -0.00007 -0.00008 -0.00002 -0.00009 -0.00003 0.00008 -0.00010 -0.00005 -0.00023 0.00011 0.00014 0.00005 0.00008 -0.00011 -0.00014 0.00007 0.00004 0.00032 0.00012 0.00009 0.00033 0.00042 -0.00001 -0.00007 -0.00008 -0.00001 -0.00003 -0.00006 -0.00001 -0.00001 0.00006 -0.00004 0.00003 0.00004 0.00018 -0.00009 -0.00015 -0.00013 0.00013 -0.00005 -0.00004 -0.00003 -0.00006 0.00003 -0.00007 0.00002 0.00003 0.00000 -0.00001 0.00061 0.00043 0.00002 0.00018 0.00000 -0.00012 -0.00006 -0.00029 0.00028 -0.00025 -0.00001 0.00017 -0.00003 0.00008 0.00000 0.00006 0.00001 -0.00010 0.00003 -0.00005 0.00023 0.00007 -0.00015 -0.00014 0.00020 0.00034 -0.00048 -0.00017 -0.00015 0.00032 -0.00016 -0.00018 0.00033 -0.00006 -0.00001 0.00007 0.00000 -0.00004 0.00004 -0.00015 -0.00004 0.00018 -0.00008 0.00002 0.00007 -0.00004 -0.00003 0.00007 0.00004 -0.00003 -0.00001 0.00005 -0.00002 -0.00003 0.00047 0.00065 -0.00051 -0.00080 -0.00044 -0.00128 0.00020 -0.00064 -0.00032 -0.00046 0.00009 -0.00004 0.00112 0.00122 0.00114 0.00128 0.00138 0.00130 0.00085 0.00095 0.00087 -0.00035 -0.00027 -0.00032 -0.00020 -0.00012 -0.00017 -0.00002 0.00007 0.00001 -0.00071 -0.00047 0.00013 0.00036 0.00079 -0.00012 -0.00011 -0.00102 0.00048 0.00046 0.00024 0.00023 0.00000 0.00014 0.00087 0.00101 -0.00023 -0.00009 -0.00022 -0.00007 0.00003 -0.00003 0.00002 -0.00004 -0.00022 -0.00036 -0.00035 -0.00050 0.00013 0.00001 0.00027 0.00015 -0.00003 0.00013 0.00004 0.00019 -0.00013 -0.00015 0.00000 -0.00003 0.00008 0.00010 -0.00007 -0.00005 0.00049 0.00023 0.00025 -0.00016 -0.00003 -0.00053 -0.00003 -0.00003 0.00011 -0.00003 0.00012 -0.00010 -0.00002 -0.00001 -0.00014 -0.00005 0.00003 0.00029 0.00001 -0.00022 -0.00038 0.00010 -0.00001 -0.00007 0.00001 -0.00013 0.00001 -0.00010 0.00000 -0.00007 -0.00003 -0.00002 0.00262 0.00250 0.00057 0.00010 -0.00005 -0.00018 -0.00021 0.00012 0.00021 -0.00020 -0.00007 0.00004 -0.00017 0.00014 -0.00001 0.00004 0.00009 -0.00010 -0.00023 0.00001 0.00024 0.00031 -0.00020 -0.00014 0.00033 0.00029 -0.00061 -0.00020 -0.00019 0.00039 -0.00029 -0.00009 0.00038 -0.00012 0.00008 0.00004 0.00013 -0.00021 0.00008 -0.00012 -0.00009 0.00022 -0.00003 -0.00003 0.00006 0.00001 -0.00008 0.00008 0.00002 0.00002 -0.00003 0.00005 0.00003 -0.00008 0.00319 0.00373 -0.00320 -0.00372 -0.00287 -0.00296 0.00189 0.00180 -0.00055 -0.00104 0.00043 -0.00005 -0.00010 -0.00006 -0.00009 0.00021 0.00025 0.00022 -0.00076 -0.00072 -0.00075 0.00229 0.00254 0.00253 0.00236 0.00261 0.00260 0.00287 0.00312 0.00311 -0.00027 -0.00012 -0.00014 0.00001 -0.00074 -0.00068 -0.00088 -0.00082 0.00068 0.00054 0.00053 0.00038 0.00063 0.00108 0.00057 0.00102 -0.00030 -0.00017 -0.00016 -0.00003 0.00012 0.00018 -0.00003 0.00004 0.00001 -0.00013 -0.00044 -0.00057 0.00005 -0.00001 0.00018 0.00012 0.00005 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00004 0.00005 -0.00003 -0.00004 0.00000 -0.00001 3.43218 2.39929 2.40777 2.82071 2.80909 2.59370 2.92413 2.86541 2.07852 2.86483 2.07790 2.08602 2.08880 2.08267 2.08486 2.08312 2.08869 2.86849 2.63444 2.81159 2.77050 2.68673 2.67774 2.84555 2.67020 2.66430 2.06833 2.66837 2.06789 2.67778 2.06920 2.06967 2.33690 2.29826 2.07669 1.99661 2.16169 2.00490 1.99973 2.07324 1.99944 2.16925 2.00741 1.99089 1.92171 1.91822 1.95002 1.89049 1.88671 1.89536 1.90448 1.95269 1.92338 1.88916 1.89659 1.89646 2.02086 2.17849 2.08059 2.09387 2.13090 2.05841 2.08928 2.02177 2.17197 2.10747 2.08162 2.09409 2.14634 2.10725 2.02959 2.11832 2.08973 2.07514 2.09524 2.06780 2.12014 2.09631 2.06171 2.12516 2.09325 2.09509 2.09485 2.09774 2.09216 2.09329 -2.15084 0.30405 2.08539 -0.35296 -2.34814 0.88090 -0.77622 2.45281 -0.00416 2.60767 -2.61619 -0.00436 1.42641 -2.77561 -0.67033 2.64245 -1.55957 0.54571 -1.02731 1.05385 -3.12405 -1.42596 0.66407 2.77605 -2.65131 -0.56127 1.55071 1.01565 3.10568 -1.06552 0.08751 -3.05899 -3.13632 0.00037 -0.06516 3.05609 -3.11654 0.00470 3.13447 -0.01083 -0.00211 3.13578 -0.03081 3.11438 3.13042 -0.00758 -0.00097 3.13867 -3.13883 0.00080 -3.13908 0.00208 -0.00116 3.14000 -3.13254 0.01100 0.00555 -3.13411 0.00002 -3.14126 3.13971 -0.00157 0.00070 -3.14121 -3.14045 0.00083 -0.00049 -3.14129 3.14078 -0.00002 0.00013 3.14093 -3.14115 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000041 0.008351 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.845508e-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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 16 17 17 18 11 10 13 5 6 9 6 7 19 8 20 21 22 23 24 25 26 10 11 12 13 14 15 14 16 17 27 18 28 18 29 30 1.816 1.2695 1.274 1.4927 1.4865 1.3728 1.5474 1.5163 1.0998 1.516 1.0995 1.1039 1.1054 1.1021 1.1033 1.1024 1.1053 1.5178 1.3941 1.4879 1.4663 1.4217 1.417 1.5058 1.413 1.41 1.0945 1.4121 1.0943 1.4171 1.095 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 4 4 6 6 7 4 4 5 5 8 5 5 5 21 21 22 6 6 6 24 24 25 4 4 10 2 2 9 1 1 9 10 10 14 3 3 11 12 12 13 12 12 17 14 14 18 15 15 18 16 16 17 4 4 5 5 5 5 5 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 17 17 17 18 18 18 9 9 7 19 7 19 19 8 20 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 11 11 9 12 12 9 13 13 14 15 15 11 14 14 13 16 16 17 27 27 18 28 28 18 29 29 17 30 30 133.7445 131.5374 118.9528 114.3916 123.8583 114.8826 114.5885 118.7809 114.5477 124.3001 115.0204 114.0673 110.1158 109.8977 111.728 108.3145 108.0954 108.6016 109.1318 111.8804 110.188 108.2228 108.6781 108.667 115.7679 124.8022 119.2439 119.9815 122.1023 117.9155 119.7234 115.8442 124.4229 120.756 119.2633 119.9804 122.969 120.7484 116.2823 121.3778 119.738 118.8842 120.0503 118.4778 121.4719 120.1095 118.1323 121.7582 119.9331 120.0389 120.028 120.1888 119.8703 119.9409 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 9 9 5 5 6 6 7 7 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 20 20 20 4 4 11 11 4 4 10 10 2 2 9 9 1 1 9 9 10 10 15 15 10 10 14 14 3 3 11 11 12 12 13 13 12 12 27 27 14 14 28 28 15 15 29 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 6 6 9 9 9 9 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 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 19 8 20 10 11 10 11 8 20 8 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 12 2 12 1 13 1 13 14 15 14 15 3 14 3 14 13 16 13 16 17 27 17 27 12 16 12 16 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -123.4165 17.2071 119.6675 -20.0099 -134.374 50.6412 -44.5828 140.4324 -0.2065 149.4682 -149.9214 -0.2467 81.733 -159.0275 -38.4018 151.3893 -89.3712 31.2544 -58.8169 60.4226 -178.9517 -81.8331 37.903 158.9107 -152.0441 -32.308 88.6998 58.0279 177.764 -61.2282 5.0291 -175.2607 -179.6898 0.0204 -3.6907 175.1397 -178.514 0.3164 179.5529 -0.6511 -0.1508 179.6452 -1.8015 178.3786 179.3271 -0.4928 -0.0383 179.8421 -179.8328 0.0475 -179.8628 0.1088 -0.0652 179.9064 -179.4814 0.6373 0.3428 -179.5385 -0.0017 -179.9801 179.8816 -0.0968 0.0369 -179.9796 -179.9338 0.0496 -0.0266 -179.9818 179.951 -0.0042 0.009 179.9642 -179.9745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.60829999999987 AuxInfo=1/0/N:7,8,18,17,16,15,5,6,14,12,11,9,13,10,1,4,3,2/E:(1,2)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s6;s4;s2s9;s1s9;s10;s3s11;s12s13;s12;s14;s15;s16s17;s5;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.034342 0.000000 2.892605 5.313100 0.000000 3.043048 2.830788 4.783682 0.000000 3.117567 3.978436 5.464763 1.498021 0.000000 4.238169 2.934747 6.043356 1.497768 1.538137 0.000000 3.589401 5.269994 6.286087 2.550738 1.502053 2.670683 0.000000 5.463969 3.597602 7.297444 2.550373 2.667389 1.502227 3.164437 0.000000 2.675970 2.385612 3.597003 1.395955 2.572039 2.575239 3.733598 3.739821 0.000000 4.087184 1.209613 4.146874 2.480867 3.769795 3.169149 5.018354 4.077773 1.522547 0.000000 1.704754 3.564372 2.363500 2.423772 3.205501 3.710729 4.155968 4.947769 1.356122 2.491742 0.000000 4.576277 2.377773 3.631356 3.766071 5.074197 4.641763 6.248490 5.516480 2.551892 1.491364 2.876869 0.000000 2.682852 4.128716 1.209873 3.791837 4.674844 5.039711 5.625377 6.242602 2.507890 2.947791 1.482939 2.533382 0.000000 4.052504 3.615711 2.378404 4.258811 5.424125 5.375139 6.495411 6.414092 2.900663 2.521964 2.522898 1.407563 1.502065 0.000000 5.967476 2.857517 4.802247 4.887370 6.247590 5.574719 7.423621 6.227483 3.825887 2.491861 4.271056 1.398308 3.813207 2.429774 0.000000 5.157896 4.788021 2.838923 5.634850 6.807029 6.759581 7.833850 7.752131 4.291195 3.799193 3.798314 2.427059 2.498984 1.396545 2.802295 0.000000 6.765544 4.250619 5.043222 6.125124 7.481781 6.922932 8.619642 7.601704 4.964947 3.782832 5.128197 2.423858 4.302639 2.800735 1.401824 2.424436 0.000000 6.425603 5.041172 4.238286 6.436904 7.720916 7.429799 8.798692 8.270360 5.150770 4.289845 4.939471 2.798701 3.792239 2.423686 2.423452 1.402382 1.395146 0.000000 2.874366 4.342748 5.194949 2.242338 1.104191 2.267389 2.181628 3.581013 2.838527 4.059083 3.166183 5.263451 4.551504 5.452367 6.505559 6.807141 7.679355 7.808211 0.000000 4.686098 2.617024 6.166408 2.241195 2.273496 1.104698 3.589490 2.181069 2.840961 3.086219 3.977027 4.547467 5.155366 5.367052 5.389440 6.723660 6.747001 7.318755 2.558379 0.000000 3.036324 5.843265 5.872314 3.027843 2.151494 3.542018 1.100687 4.181405 3.942039 5.378118 4.002521 6.435645 5.392917 6.446936 7.696584 7.715081 8.785547 8.793813 2.508929 4.412536 0.000000 4.440897 5.988267 7.194674 3.449148 2.154490 3.158525 1.097125 3.485970 4.650691 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22404 0.97451 1.00930 1.09217 0.91427 1.79655 1.79077 1.80166 0.22703 0.22762 0.22747 0.85326 0.77878 0.90896 0.76617 0.65829 0.94162 1.13244 0.85920 0.97371 0.84924 1.31847 1.11831 0.96808 0.38075 0.21651 0.32744 1.13245 0.85920 0.97529 0.84129 1.32005 1.11582 0.96737 0.39403 0.20998 0.33475 1.15953 0.83056 0.84867 0.82818 0.90741 0.99478 1.08619 -0.01173 0.20497 0.34560 1.17436 0.81414 0.75013 0.54045 0.80500 0.88901 0.89971 0.04939 0.06761 0.12254 1.17437 0.81413 0.75288 0.53149 0.83395 0.85496 0.90204 0.09214 -0.01683 0.12781 1.17419 0.81433 0.72782 0.69218 0.89738 0.92989 0.91091 0.16865 0.21203 0.18636 1.17419 0.81433 0.72821 0.69466 0.91694 0.90967 0.91220 0.19749 0.18987 0.18926 1.17436 0.81382 0.76435 0.30995 0.85446 0.93587 0.79661 -0.04474 -0.30341 0.18829 1.17451 0.81361 0.78895 0.37552 0.93720 0.86799 0.71007 0.18738 0.14079 0.16076 1.17428 0.81375 0.73429 0.76899 0.88155 0.86542 0.88141 0.23461 0.03324 0.29486 1.17430 0.81372 0.75343 0.45570 0.90570 0.93478 0.79380 -0.11649 -0.24042 0.21354 1.17445 0.81370 0.78698 0.27445 0.92227 0.88649 0.72680 0.14239 0.07627 0.15720 1.17432 0.81372 0.75504 0.47058 0.92755 0.91451 0.78044 -0.05145 -0.25992 0.20512 1.17436 0.81397 0.75553 0.54934 0.92202 0.95803 0.74283 0.05839 0.19159 0.21244 1.17436 0.81397 0.75535 0.55170 0.91804 0.96451 0.74172 0.05859 0.18239 0.21089 1.17439 0.81411 0.75739 0.52178 0.92729 0.93875 0.75263 0.05275 0.05732 0.23194 1.17440 0.81410 0.75828 0.52477 0.94684 0.92234 0.74591 0.15932 -0.04979 0.22905 0.51243 0.22222 0.51110 0.22248 0.50872 0.25521 0.51091 0.27143 0.51054 0.26277 0.50906 0.24678 0.51067 0.26383 0.51077 0.27295 0.51234 0.20469 0.51043 0.20081 0.51718 0.24022 0.51706 0.23940 -0.8924 -2.8063 0.2759 2.9577 -85.5017 -121.3220 -111.8657 -5.5712 5.2421 0.1165 20.7281 -15.0922 -5.6359 -5.5712 5.2421 0.1165 76.8264 -78.5892 57.6274 13.2872 -31.5542 25.2459 7.0206 -11.3402 35.8820 1.5814 -4192.1605 -1995.9771 -232.3300 36.3710 -7.8674 -19.1796 57.5961 -84.2681 50.2759 -1039.5077 -858.9392 -366.5238 11.2717 -5.7106 28.7713 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 0 249.60829999999987 AuxInfo=1/0/N:7,8,18,17,16,15,5,6,14,12,11,9,13,10,1,4,3,2/E:(1,2)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s6;s4;s2s9;s1s9;s10;s3s11;s12s13;s12;s14;s15;s16s17;s5;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200801 0.000000 3.005186 5.509832 0.000000 3.111863 2.754288 4.860278 0.000000 3.287353 4.004540 5.650583 1.492741 0.000000 4.388964 2.902512 6.186496 1.486520 1.547400 0.000000 3.668988 5.226620 6.436867 2.592096 1.516323 2.703366 0.000000 5.583667 3.365298 7.393853 2.584200 2.708635 1.516019 3.246535 0.000000 2.784174 2.416851 3.689385 1.372811 2.635672 2.607830 3.778934 3.734925 0.000000 4.199236 1.269526 4.240580 2.449471 3.806024 3.170236 5.039615 4.007184 1.517787 0.000000 1.815972 3.659412 2.409611 2.452072 3.339396 3.802787 4.258645 5.004195 1.394079 2.512867 0.000000 4.711793 2.415248 3.704743 3.794715 5.118724 4.631624 6.333485 5.485436 2.575320 1.487947 2.897115 0.000000 2.787337 4.235885 1.274007 3.806531 4.777946 5.094574 5.719692 6.261918 2.530713 2.966677 1.466284 2.553069 0.000000 4.178436 3.691468 2.419156 4.295536 5.494729 5.390765 6.604541 6.416698 2.928001 2.529585 2.524459 1.421702 1.505835 0.000000 6.128670 2.859831 4.876726 4.953851 6.292283 5.557095 7.540982 6.206511 3.873194 2.506627 4.314053 1.417003 3.847815 2.458148 0.000000 5.300408 4.865498 2.843325 5.708150 6.892811 6.782572 7.988843 7.782304 4.340743 3.820022 3.816332 2.451681 2.513899 1.413001 2.830679 0.000000 6.937879 4.268928 5.096691 6.215749 7.540565 6.913113 8.775082 7.608131 5.024091 3.803624 5.173447 2.448838 4.339128 2.833501 1.409954 2.452445 0.000000 6.586284 5.095863 4.255026 6.530383 7.797846 7.439417 8.970220 8.300733 5.210550 4.314486 4.972387 2.826627 3.816722 2.447952 2.447440 1.412093 1.417058 0.000000 3.148400 4.443865 5.444104 2.189512 1.099849 2.244171 2.212867 3.596090 2.911497 4.102590 3.341992 5.261396 4.684420 5.488679 6.466686 6.830312 7.634774 7.790545 0.000000 4.844050 2.756060 6.311714 2.185576 2.245563 1.099515 3.592109 2.206081 2.875427 3.125184 4.061438 4.486535 5.195147 5.326016 5.285118 6.656239 6.621564 7.212886 2.475206 0.000000 3.049205 5.789197 5.989897 3.041106 2.160848 3.559712 1.103926 4.246377 3.956561 5.375044 4.068290 6.512165 5.465484 6.548239 7.815449 7.873520 8.950931 8.975302 2.557489 4.397679 0.000000 4.532839 5.985433 7.354871 3.487214 2.159149 3.207837 1.105354 3.615929 4.705555 5.908425 5.208008 7.238729 6.664606 7.547318 8.411449 8.933531 9.670836 9.901416 2.564688 3.945429 1.790903 0.000000 4.235028 5.179304 6.854968 2.768507 2.179728 2.866069 1.102111 2.918546 4.016881 5.126398 4.637987 6.459020 6.070920 6.840071 7.588113 8.224602 8.853019 9.132118 3.125653 3.911658 1.785800 1.792666 0.000000 6.120340 2.812143 7.537743 3.020528 3.554589 2.147572 4.245787 1.103331 3.876621 3.725272 5.239072 5.125311 6.330798 6.229498 5.625915 7.522664 7.030038 7.867085 4.385367 2.529147 5.178280 4.701405 3.858715 0.000000 5.498324 3.952666 7.488032 2.761100 2.881595 2.181545 2.935058 1.102365 3.981350 4.437707 5.123141 5.882913 6.423378 6.703316 6.681753 8.073481 8.053476 8.667266 3.927611 3.122247 3.865613 3.401946 2.264445 1.786963 0.000000 6.360562 4.233162 8.308538 3.482000 3.212459 2.162513 3.607928 1.105275 4.669835 4.947619 5.909398 6.420977 7.195950 7.369250 7.089200 8.733066 8.496309 9.229861 3.952946 2.566019 4.694977 3.642165 3.369182 1.794451 1.793542 0.000000 6.723732 2.517577 5.831022 5.043880 6.361356 5.387168 7.618217 5.828076 4.194348 2.687314 4.924780 2.164453 4.715464 3.439550 1.094508 3.924911 2.190268 3.449653 6.624692 5.061844 8.036053 8.429875 7.586098 5.102093 6.375213 6.643292 0.000000 5.329855 5.813761 2.481916 6.299409 7.381295 7.470832 8.387104 8.545731 4.938436 4.684509 4.131076 3.431700 2.679763 2.156881 3.924654 1.094281 3.455243 2.195010 7.241314 7.391415 8.134381 9.332181 8.681531 8.380465 8.776765 9.498722 5.018661 0.000000 8.018706 4.932672 6.168094 7.125106 8.455941 7.705320 9.707889 8.288115 6.000389 4.680573 6.241525 3.441615 5.434065 3.928484 2.175470 3.443675 1.094988 2.181749 8.573639 7.359955 9.942036 10.583087 9.743074 7.607560 8.769814 9.135484 2.529555 4.363339 0.000000 7.475554 6.169581 4.909270 7.608337 8.860713 8.530737 10.019859 9.393375 6.276645 5.409711 5.945592 3.921863 4.688684 3.439133 3.439071 2.175789 2.181017 1.095236 8.819378 8.287396 9.981759 10.955353 10.190223 8.943569 9.752624 10.320801 4.357673 2.533595 2.511655 0.000000 0.6291362 0.2827403 0.1978138 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 47384 LenC2= 8290 LenP2D= 27013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.50D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1204.49819201432 -1204.37758963337 0.120602380955 -1204.72025888340 -0.342669250029 -1204.77791510885 -0.057656225456 -1204.81579661854 -0.037881509692 -1204.82981209307 -0.014015474522 -1204.83372221026 -0.003910117196 -1204.83402507732 -0.000302867060 -1204.83405184447 -0.000026767143 -1204.83405441626 -0.000002571795 -1204.83412772660 -0.000073310343 -1204.83412753643 0.000000190178 -1204.83412780150 -0.000000265079 -1204.83412793053 -0.000000129028 -1204.83412801436 -0.000000083826 -1204.83412801877 -0.000000004413 -1204.83412801899 -0.000000000214 -1204.83412801901 -0.000000000022 -1204.83412801901 -0.000000000001 -1204.83412802 19 1.200939101874e+03 -5.611893765219e+03 1.814747068288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.51086903e-01 -1.10408981e+00 1.08536264e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.032489257 0.043934319 0.001876595 -0.027985386 -0.075504295 -0.016913538 0.030616052 0.079926715 -0.010742216 0.012170276 0.000712962 -0.015243207 -0.006580584 -0.001339559 -0.002825921 -0.002800602 -0.001949474 -0.003834418 -0.005226531 0.002634952 0.007080723 -0.003360862 -0.005695008 0.006945709 -0.010638011 -0.027104533 0.011191256 0.023407656 0.075743209 0.017299485 0.037497876 -0.010136293 -0.002732161 -0.007354986 -0.002306093 -0.001679330 -0.026197074 -0.076659491 0.008232951 -0.006758344 0.005966193 -0.000247972 0.001294517 -0.012134520 -0.000122101 0.008818161 0.009472725 0.000200481 0.002452951 -0.013356075 0.001308337 0.009969520 0.008338437 0.001071238 0.004607124 -0.005359169 0.002201688 0.001796105 0.006863104 0.003446781 0.000746894 0.002902973 -0.000978952 -0.004636965 0.000466117 -0.003411227 0.000845361 -0.002397062 0.000906416 0.002236250 -0.001876019 -0.001247050 -0.000088503 0.002536478 0.001178946 -0.004287308 -0.001959351 -0.003253374 -0.001432822 -0.000119449 -0.000456950 -0.001722363 0.000321085 -0.000511756 0.002155064 -0.002244295 0.000678180 0.002945794 0.000321418 0.000581386 0.079926715 0.019607526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1204.85701204879 -1204.85716454187 -0.000152493077 -1204.85715209416 0.000012447709 -1204.85716596552 -0.000013871364 -1204.85741367492 -0.000247709392 -1204.85740923282 0.000004442098 -1204.85741412681 -0.000004893994 -1204.85741388880 0.000000238010 -1204.85741426074 -0.000000371935 -1204.85741427628 -0.000000015546 -1204.85741427709 -0.000000000806 -1204.85741427716 -0.000000000070 -1204.85741427721 -0.000000000054 -1204.85741427722 -0.000000000012 -1204.85741428 14 1.199962225601e+03 -5.572411693946e+03 1.795640445446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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-0.03496 -0.00733 0.00509 0.00477 -0.01544 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97484 1.00978 1.09284 0.91938 1.79543 1.78981 1.80198 0.22758 0.22822 0.22781 0.83332 0.75982 0.90866 0.79462 0.69825 0.96497 1.13254 0.85912 0.97616 0.87473 1.31153 1.09168 0.95807 0.39447 0.23933 0.35389 1.13256 0.85911 0.97915 0.86875 1.30770 1.08441 0.96173 0.40616 0.23898 0.35441 1.15932 0.83083 0.83284 0.77684 0.93556 1.00509 1.09734 -0.00534 0.20163 0.34018 1.17439 0.81413 0.75227 0.54529 0.80261 0.88707 0.89044 0.05118 0.06133 0.12795 1.17439 0.81412 0.75438 0.53122 0.84085 0.84493 0.89498 0.09950 -0.01957 0.12534 1.17421 0.81434 0.72753 0.69932 0.88441 0.92772 0.91426 0.15982 0.20881 0.18707 1.17421 0.81434 0.72749 0.70397 0.91744 0.90369 0.90628 0.19872 0.18716 0.17831 1.17439 0.81386 0.76528 0.33329 0.85010 0.92878 0.79589 -0.01702 -0.36360 0.19521 1.17458 0.81363 0.78756 0.40302 0.93122 0.85980 0.69027 0.20153 0.11938 0.18582 1.17442 0.81378 0.72774 0.82190 0.85698 0.81849 0.87684 0.22951 0.02498 0.28390 1.17432 0.81375 0.75131 0.47667 0.90064 0.92835 0.79144 -0.14550 -0.25712 0.23299 1.17452 0.81376 0.78401 0.30889 0.91029 0.87488 0.72019 0.15778 0.05334 0.18291 1.17436 0.81374 0.75463 0.49032 0.92554 0.90722 0.76987 -0.05542 -0.28571 0.21908 1.17439 0.81398 0.75636 0.55930 0.92441 0.95507 0.72826 0.05966 0.18704 0.21510 1.17439 0.81398 0.75615 0.56116 0.91445 0.96582 0.73021 0.05965 0.17956 0.21420 1.17442 0.81413 0.75679 0.53542 0.92793 0.93190 0.74266 0.04627 0.06048 0.23926 1.17444 0.81412 0.75864 0.53819 0.94935 0.91456 0.73189 0.15302 -0.04818 0.23698 0.51499 0.22446 0.51523 0.22684 0.50655 0.25271 0.50715 0.27536 0.50934 0.26689 0.50575 0.23605 0.50968 0.27137 0.50761 0.27874 0.51059 0.20067 0.50892 0.19558 0.51480 0.24441 0.51472 0.24384 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.004847 -0.191522 -0.192962 -0.174280 -0.106670 -0.060149 -0.697471 -0.711614 0.523817 -0.166796 -0.628527 0.333147 0.019423 0.286375 -0.373567 -0.369566 -0.229256 -0.223000 0.260554 0.257926 0.240743 0.217488 0.223771 0.258197 0.218959 0.213650 0.288744 0.295499 0.240792 0.241448 0.00000 -4.78223206e-01 -1.38325223e+00 -4.11246041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2155 -3.5159 -1.0453 3.8641 -83.2838 -124.3465 -111.2811 -6.4700 3.7257 0.7009 23.0200 -18.0427 -4.9773 -6.4700 3.7257 0.7009 76.3558 -94.9604 31.0834 12.3728 -37.2879 5.4624 5.3280 -14.7698 13.4384 -0.0521 -4216.3470 -2145.3158 -181.2767 32.1406 -38.8514 -18.2053 37.2816 -66.0002 30.0265 -1074.3585 -870.6921 -370.9580 5.5060 -13.1457 38.2737 0 -1204.8574143 4.945E-9 7.34E-5 17.11483,-13.4143411,-3.7004888,-4.8102651,2.7699973,0.5210659 C01 [X(C14H12Cl1N1O2)] -0.4782232 -1.3832522 -0.411246 @ -0.000066445 0.000059600 -0.000021657 -0.000019369 -0.000121280 0.000018728 0.000048146 0.000069888 -0.000014630 0.000268603 0.000062150 -0.000038622 -0.000091933 0.000001329 0.000135899 -0.000077281 -0.000064604 -0.000009209 -0.000022017 -0.000003204 -0.000062852 0.000009384 0.000037342 0.000003416 -0.000251419 0.000092850 0.000041165 0.000228057 0.000198841 -0.000010367 0.000196335 -0.000215269 0.000005971 -0.000037388 -0.000121063 -0.000007026 -0.000129019 -0.000081518 0.000072273 0.000025957 0.000116966 -0.000013257 0.000049800 0.000021284 0.000005855 0.000037730 -0.000061772 -0.000003561 -0.000027601 0.000029040 -0.000006501 -0.000039811 0.000001973 -0.000000557 -0.000002852 0.000014702 -0.000029279 -0.000013764 -0.000006441 -0.000034521 0.000002909 -0.000035848 -0.000019779 -0.000020051 -0.000007882 0.000032044 0.000004701 -0.000006250 -0.000006349 -0.000022317 0.000032098 -0.000037962 -0.000010870 0.000009181 -0.000025222 -0.000020047 -0.000034075 0.000026851 -0.000002738 0.000000028 -0.000001797 -0.000008208 0.000005142 0.000003532 -0.000001021 0.000012577 -0.000003603 -0.000007470 -0.000005784 0.000001016 249.60829999999987 AuxInfo=1/0/N:7,8,18,17,16,15,5,6,14,12,11,9,13,10,1,4,3,2/E:(1,2)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s6;s4;s2s9;s1s9;s10;s3s11;s12s13;s12;s14;s15;s16s17;s5;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000234964 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:7,8,18,17,16,15,5,6,14,12,11,9,13,10,1,4,3,2/E:(1,2)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s6;s4;s2s9;s1s9;s10;s3s11;s12s13;s12;s14;s15;s16s17;s5;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28099.inp" -scrdir="/scratch/" chk=000234964-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234964 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000267 0.000079 0.019631 0.006020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.101153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.9515995876 212 492 212 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 30 30 30 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 0 249.60829999999987 AuxInfo=1/0/N:7,8,18,17,16,15,5,6,14,12,11,9,13,10,1,4,3,2/E:(1,2)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s6;s4;s2s9;s1s9;s10;s3s11;s12s13;s12;s14;s15;s16s17;s5;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200801 0.000000 3.005185 5.509832 0.000000 3.111864 2.754288 4.860279 0.000000 3.287354 4.004541 5.650583 1.492741 0.000000 4.388964 2.902512 6.186496 1.486519 1.547399 0.000000 3.668989 5.226620 6.436867 2.592096 1.516323 2.703365 0.000000 5.583667 3.365298 7.393853 2.584199 2.708635 1.516019 3.246535 0.000000 2.784173 2.416851 3.689385 1.372811 2.635672 2.607829 3.778933 3.734925 0.000000 4.199235 1.269526 4.240580 2.449470 3.806023 3.170236 5.039615 4.007183 1.517786 0.000000 1.815972 3.659412 2.409611 2.452072 3.339397 3.802786 4.258645 5.004195 1.394078 2.512866 0.000000 4.711792 2.415248 3.704744 3.794715 5.118725 4.631624 6.333485 5.485436 2.575321 1.487948 2.897115 0.000000 2.787336 4.235884 1.274008 3.806531 4.777946 5.094574 5.719692 6.261917 2.530713 2.966676 1.466284 2.553068 0.000000 4.178437 3.691468 2.419157 4.295537 5.494730 5.390765 6.604541 6.416698 2.928002 2.529585 2.524459 1.421701 1.505835 0.000000 6.128670 2.859831 4.876727 4.953852 6.292284 5.557095 7.540983 6.206511 3.873195 2.506628 4.314053 1.417003 3.847815 2.458148 0.000000 5.300407 4.865499 2.843326 5.708150 6.892812 6.782572 7.988843 7.782305 4.340744 3.820023 3.816332 2.451681 2.513899 1.413001 2.830680 0.000000 6.937878 4.268927 5.096691 6.215749 7.540565 6.913112 8.775081 7.608130 5.024091 3.803625 5.173446 2.448838 4.339127 2.833500 1.409953 2.452444 0.000000 6.586284 5.095863 4.255027 6.530383 7.797847 7.439417 8.970220 8.300733 5.210550 4.314486 4.972387 2.826626 3.816721 2.447952 2.447440 1.412092 1.417058 0.000000 3.148401 4.443866 5.444104 2.189513 1.099849 2.244171 2.212867 3.596090 2.911497 4.102590 3.341993 5.261397 4.684420 5.488680 6.466687 6.830313 7.634775 7.790545 0.000000 4.844050 2.756060 6.311714 2.185576 2.245563 1.099515 3.592108 2.206080 2.875427 3.125184 4.061437 4.486535 5.195147 5.326016 5.285118 6.656239 6.621564 7.212886 2.475207 0.000000 3.049205 5.789197 5.989896 3.041106 2.160848 3.559711 1.103926 4.246377 3.956561 5.375043 4.068290 6.512165 5.465484 6.548239 7.815450 7.873521 8.950931 8.975302 2.557489 4.397679 0.000000 4.532840 5.985434 7.354871 3.487214 2.159149 3.207837 1.105355 3.615929 4.705555 5.908425 5.208009 7.238729 6.664607 7.547319 8.411450 8.933532 9.670836 9.901417 2.564688 3.945430 1.790903 0.000000 4.235028 5.179304 6.854967 2.768507 2.179728 2.866069 1.102111 2.918546 4.016881 5.126398 4.637987 6.459021 6.070920 6.840072 7.588114 8.224602 8.853019 9.132118 3.125653 3.911658 1.785800 1.792667 0.000000 6.120339 2.812143 7.537743 3.020527 3.554589 2.147572 4.245786 1.103330 3.876621 3.725272 5.239071 5.125312 6.330797 6.229498 5.625916 7.522664 7.030038 7.867085 4.385367 2.529147 5.178280 4.701405 3.858715 0.000000 5.498324 3.952666 7.488032 2.761100 2.881595 2.181545 2.935057 1.102365 3.981350 4.437707 5.123141 5.882914 6.423378 6.703317 6.681754 8.073481 8.053476 8.667266 3.927611 3.122246 3.865613 3.401946 2.264445 1.786963 0.000000 6.360562 4.233162 8.308538 3.481999 3.212459 2.162513 3.607928 1.105275 4.669835 4.947619 5.909398 6.420977 7.195950 7.369250 7.089200 8.733066 8.496309 9.229862 3.952946 2.566020 4.694977 3.642165 3.369182 1.794451 1.793541 0.000000 6.723732 2.517577 5.831022 5.043880 6.361356 5.387168 7.618217 5.828076 4.194348 2.687315 4.924780 2.164453 4.715464 3.439550 1.094507 3.924912 2.190267 3.449653 6.624692 5.061844 8.036053 8.429876 7.586098 5.102094 6.375213 6.643292 0.000000 5.329854 5.813761 2.481916 6.299409 7.381295 7.470832 8.387104 8.545731 4.938436 4.684509 4.131076 3.431699 2.679763 2.156881 3.924654 1.094280 3.455242 2.195010 7.241314 7.391415 8.134381 9.332181 8.681531 8.380464 8.776765 9.498722 5.018661 0.000000 8.018706 4.932672 6.168095 7.125105 8.455941 7.705320 9.707889 8.288115 6.000389 4.680574 6.241525 3.441615 5.434065 3.928484 2.175469 3.443675 1.094989 2.181749 8.573639 7.359954 9.942036 10.583087 9.743074 7.607560 8.769814 9.135484 2.529555 4.363339 0.000000 7.475553 6.169581 4.909270 7.608337 8.860713 8.530737 10.019858 9.393375 6.276645 5.409711 5.945591 3.921862 4.688683 3.439132 3.439071 2.175788 2.181017 1.095236 8.819378 8.287395 9.981758 10.955354 10.190223 8.943569 9.752624 10.320801 4.357673 2.533594 2.511656 0.000000 C14H12ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:7,8,18,17,16,15,5,6,14,12,11,9,13,10,1,4,3,2/E:(1,2)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s6;s4;s2s9;s1s9;s10;s3s11;s12s13;s12;s14;s15;s16s17;s5;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6291362 0.2827403 0.1978138 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= 47384 LenC2= 8290 LenP2D= 27013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.50D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1204.53192938831 -1203.92741261457 0.604516773740 -1204.48646762416 -0.559055009587 -1204.66364846383 -0.177180839673 -1204.76334592780 -0.099697463971 -1204.84393791597 -0.080591988169 -1204.85270004097 -0.008762125002 -1204.85675446513 -0.004054424152 -1204.85726652021 -0.000512055084 -1204.85730865205 -0.000042131845 -1204.85731211999 -0.000003467938 -1204.85746632467 -0.000154204675 -1204.85746635208 -0.000000027417 -1204.85746596318 0.000000388900 -1204.85746650556 -0.000000542372 -1204.85746660058 -0.000000095029 -1204.85746660364 -0.000000003055 -1204.85746660384 -0.000000000204 -1204.85746660388 -0.000000000039 -1204.85746660387 0.000000000008 -1204.85746660 20 1.199961876494e+03 -5.572410850512e+03 1.795639907827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735074. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 1.00D+03 1.66D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 3.10D+02 3.35D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 1.35D+00 2.20D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 8.60D-04 3.44D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 2.63D-07 4.83D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 3.05D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 5.47D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.311 -10.403 212.398 0.254 0.019 81.716 529.955 -129.530 633.537 -4.642 6.248 131.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2014.900S 2017-12-18T02:52:54.000+01:00 -100.70907 -18.77874 -18.75586 -14.04702 -10.01607 -9.99766 -9.98614 -9.97221 -9.96472 -9.96242 -9.94134 -9.94083 -9.93250 -9.93115 -9.93023 -9.92617 -9.90217 -9.89847 -9.18780 -7.01369 -7.00013 -6.99910 -0.97528 -0.94944 -0.92471 -0.81402 -0.80015 -0.75311 -0.72264 -0.70581 -0.67874 -0.67144 -0.64014 -0.61401 -0.57718 -0.55145 -0.53531 -0.52313 -0.50285 -0.49037 -0.46036 -0.43795 -0.42676 -0.41851 -0.40368 -0.40029 -0.39714 -0.39366 -0.38983 -0.37745 -0.36724 -0.36284 -0.35969 -0.35655 -0.34359 -0.33879 -0.32861 -0.32239 -0.30803 -0.30611 -0.29181 -0.27832 -0.26904 -0.25384 -0.24782 -0.23096 -0.21188 -0.20261 -0.14597 -0.07997 -0.05597 -0.02090 -0.01149 0.02718 0.04529 0.07141 0.08422 0.09373 0.09542 0.10477 0.11500 0.11929 0.12146 0.12645 0.14103 0.14177 0.14508 0.15605 0.15743 0.17343 0.17644 0.18982 0.19410 0.19586 0.21114 0.21668 0.22133 0.22686 0.23664 0.24152 0.25152 0.25966 0.26708 0.27480 0.28229 0.28701 0.28904 0.29418 0.30741 0.31351 0.31737 0.32155 0.33146 0.33975 0.34462 0.35022 0.35626 0.35669 0.36108 0.36434 0.37458 0.38276 0.39449 0.39978 0.40100 0.41080 0.41637 0.42744 0.43000 0.44184 0.47117 0.47702 0.48415 0.48822 0.49236 0.50157 0.53312 0.53414 0.54370 0.55731 0.56895 0.57892 0.58939 0.60844 0.62307 0.65441 0.66572 0.68065 0.68882 0.70890 0.73695 0.74343 0.77494 0.79286 0.81507 0.83027 0.84998 0.85536 0.86243 0.88889 0.90198 0.91206 0.94234 0.95908 0.96729 0.97927 0.98729 1.01703 1.02955 1.04486 1.06404 1.07116 1.08534 1.08979 1.11315 1.12152 1.13159 1.14035 1.14896 1.18458 1.21829 1.22846 1.24471 1.24933 1.30014 1.40433 1.44834 1.47656 1.65390 1.73625 5.88374 5.91448 5.96520 8.84541 22.22404 22.42919 22.44723 22.53961 22.55948 22.56615 22.58097 22.61666 22.61945 22.63518 22.67399 22.69921 22.72784 22.76943 31.51605 41.52705 41.56340 217.75133 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.004783 -0.191545 -0.192946 -0.174296 -0.106567 -0.060297 -0.697384 -0.711571 0.523798 -0.166680 -0.628454 0.333175 0.019473 0.286146 -0.373616 -0.369512 -0.229273 -0.222965 0.260537 0.257937 0.240712 0.217461 0.223746 0.258206 0.218954 0.213660 0.288761 0.295508 0.240803 0.241448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N C C C C C C C C C C C C C C 0.004783 -0.191545 -0.192946 -0.174296 0.153970 0.197640 -0.015466 -0.020752 0.523798 -0.166680 -0.628454 0.333175 0.019473 0.286146 -0.084855 -0.074004 0.011530 0.018483 0.00000 4.22472408e-01 -1.39514342e+00 4.31871902e-01 2.77310776e+02 -1.04034939e+01 2.12398300e+02 2.53828218e-01 1.90302262e-02 8.17158280e+01 -0.0019 -0.0018 -0.0015 2.2380 4.3148 10.8169 39.4868 58.2876 68.0340 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3966 58.2719 68.0240 99.1542 119.4994 132.2308 157.9055 166.3918 176.7563 192.6014 226.9070 239.4256 272.8861 283.6890 300.1880 325.0360 371.4036 417.6569 422.6014 436.5546 446.6289 484.4560 504.0216 542.0384 558.0268 631.5836 684.3834 685.8967 723.0639 734.8779 777.6041 803.1547 805.1779 834.0549 848.6571 884.0042 931.7667 951.1584 995.5295 1007.3546 1010.6518 1013.7169 1045.4045 1052.3270 1083.4928 1087.8660 1111.8986 1133.0917 1149.9440 1162.6569 1172.2720 1213.7191 1245.1272 1271.0732 1289.2477 1340.6796 1355.0721 1389.7535 1396.3645 1400.0604 1431.8970 1439.4078 1453.6914 1469.9966 1470.8284 1473.3101 1492.0843 1527.3651 1550.8907 1569.5198 1599.2741 1607.4632 2994.0073 2996.8927 3074.5958 3086.2700 3086.8179 3092.2105 3107.0168 3115.0947 3137.6969 3152.7115 3163.6512 3172.9975 5.0196 4.5674 6.2685 4.1512 4.4064 5.5483 1.0650 1.2667 5.5629 5.6341 2.9355 3.3842 4.4153 7.0660 5.5088 8.6915 10.7849 3.9650 3.6070 5.1362 5.9804 6.3721 2.7475 6.4245 6.0487 6.7553 5.1668 6.0803 3.0949 3.2277 4.8018 2.4218 2.5834 4.6395 3.3927 4.3031 1.6988 1.1377 1.3929 1.3269 3.9052 1.3598 2.1585 2.2999 2.5056 1.9769 1.7669 2.1037 1.9266 1.7408 1.0814 2.5029 1.9129 3.5936 2.4192 2.1111 1.3011 1.3096 1.2266 9.8893 2.9493 2.5339 1.0466 2.1047 1.3292 1.0479 1.0832 10.2568 10.6988 10.2269 8.1619 7.0352 1.0362 1.0364 1.0871 1.0943 1.0964 1.0976 1.0994 1.0986 1.0863 1.0904 1.0946 1.1002 0.0046 0.0091 0.0171 0.0240 0.0371 0.0572 0.0156 0.0207 0.1024 0.1231 0.0890 0.1143 0.1937 0.3351 0.2925 0.5410 0.8765 0.4075 0.3795 0.5767 0.7029 0.8811 0.4112 1.1121 1.1097 1.5877 1.4258 1.6853 0.9533 1.0270 1.7107 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