Gaussian 09 GINC-KIMIK2069 CBGUSER 000233981 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 251.02519999999987 0 1 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34ClClO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s9;s4s6s10;s5;s6;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2234.inp" -scrdir="/scratch/" chk=000233981.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233981 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 16 16 15 16 11 12 11 13 25 12 14 26 8 9 17 18 10 19 20 11 21 22 12 23 24 15 27 28 16 29 30 31 32 33 34 1.7941 1.7941 1.2196 1.2196 1.4029 1.4775 1.0157 1.4029 1.4775 1.0157 1.5306 1.5338 1.1096 1.1096 1.5338 1.1096 1.1096 1.5151 1.1098 1.1102 1.5151 1.1103 1.1098 1.5271 1.1148 1.122 1.5271 1.122 1.1148 1.1074 1.1058 1.1058 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 11 11 13 12 12 14 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 3 3 5 4 4 6 5 5 5 15 15 27 6 6 6 16 16 29 1 1 1 13 13 31 2 2 2 14 14 33 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 25 25 14 26 26 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 5 9 9 6 10 10 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 120.3589 122.1646 115.9272 120.3589 122.1652 115.9273 111.2101 110.7413 110.7305 109.4914 109.4764 105.003 111.21 110.7322 110.7397 109.4725 109.4959 105.0027 110.494 110.041 109.9792 110.133 110.2786 105.8155 110.4945 109.9789 110.0417 110.2523 110.1588 105.815 120.2728 125.0754 114.6199 120.2727 125.076 114.6189 111.7124 108.682 109.137 110.7202 109.3721 107.0947 111.7123 109.137 108.6821 109.3721 110.7204 107.0946 109.0637 107.5538 107.702 112.1922 111.7455 108.4008 109.0639 107.7019 107.5537 111.7454 112.1921 108.4009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 25 25 11 11 11 25 25 25 14 14 26 26 12 12 12 26 26 26 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 21 21 22 22 8 8 23 23 24 24 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 9 3 9 15 27 28 15 27 28 4 10 4 10 16 29 30 16 29 30 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 3 5 3 5 3 5 4 6 4 6 4 6 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 -5.9586 175.991 -171.1826 10.767 -99.7576 137.7867 21.3131 66.3524 -56.1033 -172.577 5.9569 -176.0099 171.1838 -10.7829 99.7614 -21.3091 -137.7826 -66.3514 172.5781 56.1046 -179.9706 -58.0175 58.0413 -57.9869 63.9662 -179.975 58.0723 -179.9746 -63.9157 179.6185 57.7829 -58.4043 56.9119 -64.9237 178.8891 -57.6989 -179.5345 64.2784 -179.6564 58.3992 -57.7875 57.6616 -64.2828 179.5305 -56.9489 -178.8933 64.9199 -1.8535 176.0891 119.9279 -62.1295 -123.6544 54.2882 1.5394 -176.385 123.3228 -54.6017 -120.2604 61.8151 -63.8167 55.2352 177.2236 57.465 176.5169 -61.4948 175.2493 -65.6988 56.2896 63.8172 -177.2231 -55.2346 -175.2489 -56.2892 65.6992 -57.4646 61.4951 -176.5165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47974 LenC2= 7518 LenP2D= 23354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.74D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00027410 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.59827 3.59810 2.39765 2.39764 2.62839 2.76804 1.93222 2.62855 2.76787 1.93206 2.91558 2.91093 2.09110 2.09218 2.91088 2.09165 2.09158 2.90153 2.09713 2.09611 2.90158 2.09627 2.09696 2.88776 2.09090 2.09259 2.88781 2.09266 2.09082 2.07738 2.07880 2.07888 2.07739 2.13393 2.09245 2.05533 2.13371 2.09235 2.05535 1.95441 1.92707 1.92591 1.90167 1.90378 1.84772 1.95500 1.92481 1.92759 1.90309 1.90254 1.84749 1.96900 1.91614 1.91989 1.89641 1.90570 1.85293 1.96848 1.91898 1.91752 1.90230 1.90000 1.85284 2.12579 2.15799 1.99940 2.12569 2.15791 1.99958 1.97199 1.93101 1.85584 1.91564 1.89864 1.88780 1.97302 1.85612 1.92992 1.89689 1.91636 1.88857 1.92023 1.83552 1.83245 1.96463 1.95762 1.94453 1.92090 1.83237 1.83562 1.95769 1.96408 1.94439 -0.02567 3.11236 -3.10757 0.03046 -2.00463 2.12280 0.07686 1.07848 -1.07727 -3.12322 0.01979 -3.12451 3.09585 -0.04845 1.97919 -0.10092 -2.14738 -1.09820 3.10488 1.05843 3.13132 -1.02888 1.00709 -1.02951 1.09348 3.12944 1.00709 3.13008 -1.11714 3.10062 0.98278 -1.05011 0.96373 -1.15411 3.09619 -1.04568 3.11966 1.08678 3.13600 1.00893 -1.02412 1.00059 -1.12647 3.12366 -1.00865 -3.13571 1.11442 -0.09632 3.04891 2.03268 -1.10528 -2.23673 0.90850 0.02341 -3.11542 2.15986 -0.97897 -2.10954 1.03482 -1.10008 0.94083 -3.13284 1.06413 3.10503 -0.96863 3.12651 -1.11577 1.09374 1.10164 3.13477 -0.93947 -3.12513 -1.09200 1.11694 -1.06244 0.97070 -3.10355 -0.00007 -0.00010 0.00037 0.00033 0.00001 -0.00011 -0.00004 -0.00001 -0.00008 -0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00005 0.00003 -0.00003 -0.00004 0.00001 0.00001 -0.00006 -0.00003 0.00005 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00024 -0.00014 -0.00010 0.00004 -0.00006 0.00002 -0.00011 0.00004 0.00002 0.00003 0.00003 -0.00001 0.00006 -0.00005 0.00000 0.00001 -0.00004 0.00001 0.00010 0.00002 -0.00004 -0.00010 0.00001 0.00001 -0.00012 0.00006 0.00003 0.00000 0.00004 -0.00002 0.00021 -0.00008 -0.00013 0.00008 -0.00015 0.00006 -0.00002 0.00004 -0.00007 -0.00009 0.00011 0.00005 0.00016 -0.00009 -0.00003 -0.00003 -0.00007 0.00007 -0.00020 0.00009 0.00008 0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00003 -0.00008 -0.00005 -0.00009 -0.00007 -0.00014 -0.00003 -0.00006 -0.00012 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 -0.00006 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00008 -0.00003 -0.00003 -0.00005 -0.00001 -0.00005 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00012 -0.00014 -0.00010 -0.00013 -0.00014 -0.00016 -0.00006 -0.00008 -0.00006 -0.00008 -0.00006 -0.00007 0.00001 -0.00001 0.00003 -0.00003 -0.00005 -0.00001 0.00004 0.00002 0.00006 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00010 -0.00009 0.00008 0.00008 -0.00007 0.00000 0.00001 -0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 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0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 3.59818 3.59801 2.39773 2.39772 2.62832 2.76803 1.93224 2.62850 2.76786 1.93206 2.91561 2.91092 2.09109 2.09217 2.91088 2.09164 2.09158 2.90155 2.09712 2.09612 2.90161 2.09627 2.09696 2.88780 2.09089 2.09259 2.88785 2.09266 2.09081 2.07738 2.07880 2.07888 2.07739 2.13384 2.09246 2.05541 2.13370 2.09231 2.05539 1.95446 1.92706 1.92590 1.90165 1.90377 1.84773 1.95497 1.92483 1.92759 1.90309 1.90256 1.84749 1.96895 1.91615 1.91991 1.89642 1.90571 1.85293 1.96852 1.91897 1.91752 1.90228 1.89998 1.85286 2.12570 2.15797 1.99950 2.12566 2.15791 1.99961 1.97200 1.93101 1.85586 1.91566 1.89859 1.88779 1.97301 1.85614 1.92992 1.89686 1.91637 1.88857 1.92030 1.83552 1.83245 1.96462 1.95758 1.94453 1.92092 1.83238 1.83563 1.95766 1.96407 1.94439 -0.02568 3.11240 -3.10760 0.03048 -2.00464 2.12275 0.07681 1.07849 -1.07731 -3.12325 0.01981 -3.12452 3.09588 -0.04845 1.97920 -0.10088 -2.14735 -1.09819 3.10491 1.05845 3.13133 -1.02888 1.00709 -1.02951 1.09346 3.12944 1.00709 3.13006 -1.11715 3.10058 0.98276 -1.05015 0.96370 -1.15412 3.09615 -1.04571 3.11965 1.08675 3.13598 1.00893 -1.02414 1.00058 -1.12648 3.12364 -1.00867 -3.13572 1.11440 -0.09633 3.04885 2.03265 -1.10536 -2.23675 0.90843 0.02341 -3.11539 2.15985 -0.97894 -2.10955 1.03484 -1.10008 0.94085 -3.13287 1.06416 3.10509 -0.96862 3.12651 -1.11575 1.09373 1.10164 3.13478 -0.93950 -3.12513 -1.09199 1.11692 -1.06244 0.97070 -3.10358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000075 0.001073 0.000274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.789666e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 16 16 15 16 11 12 11 13 25 12 14 26 8 9 17 18 10 19 20 11 21 22 12 23 24 15 27 28 16 29 30 31 32 33 34 1.9041 1.904 1.2688 1.2688 1.3909 1.4648 1.0225 1.391 1.4647 1.0224 1.5429 1.5404 1.1066 1.1071 1.5404 1.1069 1.1068 1.5354 1.1098 1.1092 1.5355 1.1093 1.1097 1.5281 1.1065 1.1074 1.5282 1.1074 1.1064 1.0993 1.1001 1.1001 1.0993 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 11 11 13 12 12 14 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 3 3 5 4 4 6 5 5 5 15 15 27 6 6 6 16 16 29 1 1 1 13 13 31 2 2 2 14 14 33 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 25 25 14 26 26 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 5 9 9 6 10 10 15 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 122.2654 119.8885 117.7616 122.2527 119.8827 117.7627 111.9796 110.413 110.3465 108.9578 109.0784 105.8668 112.0132 110.2836 110.4427 109.0393 109.0077 105.8533 112.8152 109.787 110.0016 108.6565 109.1887 106.1648 112.7858 109.9494 109.866 108.9935 108.8619 106.16 121.7986 123.6439 114.5571 121.793 123.6391 114.5677 112.9867 110.6385 106.3321 109.758 108.7839 108.163 113.0455 106.3479 110.5763 108.6836 109.7993 108.2072 110.0213 105.1676 104.9915 112.5652 112.1631 111.4131 110.0594 104.9868 105.1731 112.1675 112.5335 111.4051 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 25 25 11 11 11 25 25 25 14 14 26 26 12 12 12 26 26 26 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 21 21 22 22 8 8 23 23 24 24 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 9 3 9 15 27 28 15 27 28 4 10 4 10 16 29 30 16 29 30 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 3 5 3 5 3 5 4 6 4 6 4 6 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 -1.471 178.3249 -178.0509 1.7451 -114.8569 121.6277 4.4037 61.7921 -61.7232 -178.9473 1.1338 -179.0215 177.3791 -2.7762 113.399 -5.7824 -123.0356 -62.9221 177.8965 60.6433 179.4116 -58.9503 57.7018 -58.9864 62.6517 179.3038 57.7022 179.3404 -64.0076 177.6523 56.3089 -60.1667 55.2177 -66.1257 177.3986 -59.9132 178.7434 62.2677 179.6793 57.8077 -58.6779 57.3295 -64.5421 178.9723 -57.7913 -179.6629 63.8516 -5.5186 174.6898 116.464 -63.3276 -128.1553 52.053 1.3413 -178.5001 123.7508 -56.0906 -120.868 59.2906 -63.0297 53.9054 -179.4986 60.9702 177.9054 -55.4986 179.1358 -63.9291 62.6669 63.1193 179.6092 -53.8279 -179.0569 -62.567 63.9959 -60.8732 55.6167 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02519999999987 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34ClClO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s9;s4s6s10;s5;s6;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.985646 0.000000 4.927809 9.933753 0.000000 9.933310 4.927863 7.093548 0.000000 3.127195 11.221622 2.276163 7.610708 0.000000 11.225160 3.127204 7.610727 2.276163 8.711447 0.000000 6.504532 7.527532 2.787968 4.307888 3.781326 4.981703 0.000000 7.528823 6.502717 4.307901 2.787908 4.981616 3.781489 1.530563 0.000000 5.133267 8.888351 2.430422 5.179480 2.456595 6.283766 1.533778 2.528583 0.000000 8.890593 5.133467 5.179508 2.430429 6.283608 2.456583 2.528580 1.533776 3.892271 0.000000 4.302983 9.966214 1.219645 6.612842 1.402930 7.485668 2.505052 3.867050 1.515123 5.033617 0.000000 9.967828 4.303033 6.612858 1.219644 7.485577 1.402933 3.867056 2.505059 5.033632 1.515124 6.333733 0.000000 2.709340 12.423881 2.775996 9.021177 1.477484 9.984585 5.004325 6.329039 3.841767 7.532884 2.499285 8.817055 0.000000 12.426670 2.709344 9.021206 2.775994 9.984437 1.477483 6.329040 5.004340 7.532901 3.841770 8.817053 2.499287 11.307410 0.000000 1.794110 13.296911 3.638143 9.702147 2.486830 10.677215 5.788970 7.063155 4.637086 8.264336 3.410439 9.521108 1.527083 11.993167 0.000000 13.295727 1.794110 9.702474 3.638187 10.674330 2.486829 7.062056 5.787334 8.262416 4.637245 9.519762 3.410473 11.990875 1.527083 12.822773 0.000000 6.536762 7.742365 2.682547 4.773634 4.062939 5.126468 1.109644 2.185611 2.172452 2.773252 2.722905 4.180649 5.108245 6.532815 5.677095 7.405324 0.000000 6.992539 7.329899 2.714283 4.758248 4.029351 5.151378 1.109567 2.185416 2.172202 2.773730 2.728936 4.177294 5.111868 6.528924 6.097665 7.061641 1.760654 0.000000 7.332020 6.992064 4.756898 2.711845 5.151896 4.030741 2.185454 1.109589 2.773335 2.172165 4.176846 2.728591 6.529291 5.112710 7.062720 6.096330 2.563963 3.109976 0.000000 7.741614 6.531926 4.774961 2.684802 5.125886 4.062023 2.185573 1.109621 2.773652 2.172491 4.181090 2.723269 6.532467 5.107459 7.405347 5.673601 3.110236 2.563557 1.760650 0.000000 4.819688 9.261198 3.141585 5.146176 2.761913 6.444547 2.179657 2.761718 1.109836 4.189095 2.164464 5.155289 4.142953 7.614331 4.615744 8.491043 2.544627 3.095088 2.542047 3.093576 0.000000 5.422967 8.919739 3.161811 5.138306 2.707889 6.467890 2.179155 2.765870 1.110223 4.191780 2.166608 5.156973 4.141940 7.615401 5.122180 8.195607 3.095027 2.539285 3.100570 2.546779 1.770865 0.000000 8.923632 5.426955 5.136996 3.159950 6.468048 2.709652 2.765835 2.179176 4.191451 1.110258 5.156504 2.166301 7.615586 4.143088 8.198366 5.124496 2.546286 3.101176 2.539279 3.095075 4.392553 4.738647 0.000000 9.262799 4.818029 5.147566 3.143530 6.443999 2.759944 2.761748 2.179638 4.189426 1.109801 5.155724 2.164767 7.614098 4.141789 8.493022 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22407 0.97352 1.01257 1.07891 0.92340 1.80196 1.78651 1.80026 0.22764 0.22852 0.22771 0.91054 0.71827 0.88971 0.95444 0.60882 0.91651 0.74381 1.22407 0.97352 1.01257 1.07891 0.92340 1.80196 1.78645 1.80032 0.22764 0.22853 0.22770 0.91052 0.71748 0.89052 0.95437 0.60737 0.91803 1.13242 0.85928 0.96915 0.83680 1.31183 1.05974 1.04734 0.44385 0.24412 0.32826 1.13242 0.85928 0.96915 0.83680 1.31202 1.05986 1.04703 0.44391 0.24339 0.32893 1.15919 0.83114 0.82384 0.71815 0.94716 1.02113 1.13625 0.09576 0.23279 0.41059 1.15919 0.83114 0.82383 0.71816 0.94701 1.02038 1.13715 0.09536 0.23149 0.41227 1.17427 0.81424 0.72253 0.61741 0.85440 0.89691 0.91565 0.03768 0.13374 0.18942 1.17427 0.81424 0.72253 0.61740 0.85442 0.89700 0.91555 0.03771 0.13372 0.18937 1.17423 0.81415 0.72277 0.65433 0.87158 0.90205 0.91886 0.10434 0.18648 0.21645 1.17423 0.81415 0.72277 0.65434 0.87161 0.90204 0.91885 0.10441 0.18638 0.21649 1.17453 0.81406 0.79138 0.23066 0.88936 0.84224 0.76229 0.04781 0.08410 0.11609 1.17453 0.81406 0.79138 0.23064 0.88941 0.84275 0.76173 0.04768 0.08363 0.11673 1.17431 0.81432 0.72953 0.61802 0.80218 0.91661 0.91408 0.05768 0.17652 0.15958 1.17431 0.81432 0.72953 0.61802 0.80235 0.91690 0.91362 0.05793 0.17726 0.15858 1.17438 0.81414 0.73496 0.75097 0.95175 0.75498 0.92083 0.24753 0.07979 0.16084 1.17438 0.81414 0.73496 0.75096 0.95183 0.75437 0.92137 0.24781 0.07937 0.16097 0.51118 0.27389 0.51127 0.27520 0.51124 0.27509 0.51121 0.27402 0.50830 0.25570 0.50790 0.25192 0.50787 0.25179 0.50833 0.25581 0.49603 0.19807 0.49603 0.19809 0.50811 0.24804 0.49759 0.24382 0.49759 0.24381 0.50811 0.24804 0.50661 0.21014 0.50849 0.22475 0.50849 0.22476 0.50661 0.21014 -0.0015 0.0046 0.0051 0.0070 -103.4717 -121.8799 -107.3259 7.4432 4.0501 1.5859 7.4208 -10.9874 3.5666 7.4432 4.0501 1.5859 -1.2484 -0.9329 -1.4616 -0.3920 -0.2268 -0.7746 -0.4232 -0.3614 -0.5484 0.2895 -15595.3603 -854.3532 -289.4527 1614.0049 -261.0388 443.2429 24.6742 -120.1653 16.4975 -2975.1241 -2568.7342 -191.8607 -14.2316 8.9312 138.6318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02519999999987 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34ClClO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s9;s4s6s10;s5;s6;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.448117 0.000000 5.263902 10.178318 0.000000 10.133257 5.248070 7.246062 0.000000 3.225634 11.499044 2.324687 7.707086 0.000000 11.527089 3.228540 7.708941 2.324692 8.779296 0.000000 6.773050 7.738365 2.861320 4.391133 3.813382 5.018540 0.000000 7.740900 6.751323 4.391161 2.858267 5.017543 3.815107 1.542860 0.000000 5.306826 9.151959 2.475068 5.276907 2.463169 6.339977 1.540395 2.555827 0.000000 9.175794 5.308929 5.280238 2.475034 6.338610 2.463407 2.556315 1.540374 3.928350 0.000000 4.513353 10.244511 1.268782 6.743463 1.390886 7.579417 2.562142 3.931665 1.535423 5.118216 0.000000 10.244189 4.506810 6.744924 1.268777 7.578384 1.390968 3.932154 2.561711 5.117491 1.535452 6.454745 0.000000 2.820162 12.708498 2.846083 9.127086 1.464781 10.077215 5.061405 6.380807 3.852793 7.617106 2.501077 8.928800 0.000000 12.718743 2.820752 9.128497 2.845675 10.076408 1.464693 6.381405 5.061766 7.617017 3.852947 8.929014 2.500918 11.414713 0.000000 1.904124 13.748650 3.901128 9.916676 2.495804 10.963729 6.023418 7.257756 4.761582 8.535304 3.551907 9.790825 1.528136 12.269825 0.000000 13.697626 1.904035 9.952983 3.879757 10.932855 2.496603 7.251607 5.996317 8.506447 4.760722 9.786096 3.541788 12.255428 1.528164 13.231959 0.000000 6.939925 7.875461 2.705824 4.844711 4.093446 5.165614 1.106562 2.189939 2.169058 2.805293 2.763106 4.236229 5.180088 6.566849 5.993051 7.543871 0.000000 7.224618 7.542299 2.836607 4.838276 4.070958 5.168330 1.107133 2.189520 2.171045 2.794399 2.802030 4.231867 5.186420 6.565688 6.347199 7.236038 1.766385 0.000000 7.571208 7.220445 4.801747 2.771388 5.179664 4.076666 2.188506 1.106852 2.802500 2.170311 4.222499 2.780323 6.566398 5.179281 7.235593 6.306729 2.551842 3.107067 0.000000 7.819677 6.870887 4.876718 2.761566 5.152630 4.092978 2.190510 1.106817 2.795133 2.169876 4.242757 2.783435 6.563813 5.188304 7.522707 5.946472 3.108555 2.562404 1.766209 0.000000 5.035955 9.508499 3.152237 5.219911 2.757744 6.503318 2.182144 2.774449 1.109752 4.216512 2.163154 5.227642 4.142285 7.696186 4.719663 8.727056 2.545437 3.091755 2.562054 3.093290 0.000000 5.400161 9.258336 3.218018 5.262476 2.684901 6.537005 2.184499 2.808187 1.109214 4.234017 2.169664 5.261169 4.104871 7.732388 5.125060 8.497287 3.091311 2.524334 3.157761 2.591165 1.774064 0.000000 9.321361 5.470322 5.208751 3.194318 6.528005 2.710108 2.789229 2.183871 4.227271 1.109297 5.235773 2.167222 7.714083 4.120317 8.533777 5.163005 2.580799 3.113642 2.538143 3.091943 4.430765 4.777368 0.000000 9.526555 4.996723 5.284634 3.178251 6.509473 2.731218 2.794979 2.183077 4.224401 1.109666 5.256330 2.165787 7.715857 4.126666 8.782970 4.709611 3.140313 2.574775 3.091793 2.531938 4.759520 4.422318 1.774006 0.000000 2.900788 11.683958 3.234054 7.554128 1.022489 8.873694 4.102320 5.059664 2.589482 6.499780 2.097002 7.594930 2.141571 10.089790 2.834595 10.957841 4.533532 4.479842 5.105238 5.044541 2.643047 2.527197 6.798342 6.754106 0.000000 11.742214 2.912792 7.558862 3.233812 8.873876 1.022402 5.061218 4.104953 6.502457 2.590025 7.597429 2.096946 10.091585 2.141434 11.019291 2.843416 5.080616 5.071146 4.508034 4.513095 6.771288 6.787180 2.580260 2.589279 9.082314 0.000000 3.000056 13.230647 3.616739 9.691653 2.124227 10.694357 5.717209 6.993550 4.483551 8.246143 3.237055 9.531915 1.106457 12.015059 2.168549 12.763279 5.981787 5.708305 7.260592 7.028598 4.874698 4.489204 8.449055 8.253447 2.537109 10.721725 0.000000 3.805913 12.457573 2.332696 9.259517 2.069796 9.959214 4.978813 6.428139 4.042566 7.503512 2.522703 8.910196 1.107353 11.351124 2.156663 12.167555 4.942951 4.973950 6.710519 6.729217 4.476423 4.459100 7.495429 7.517622 2.990665 9.862371 1.792859 0.000000 12.437134 3.805579 9.257882 2.334560 9.959804 2.069952 6.429097 4.979708 7.503622 4.043209 8.909790 2.523771 11.351233 1.107385 12.151042 2.155411 6.711073 6.731568 4.942327 4.976683 7.474908 7.537473 4.452197 4.483680 9.862841 2.990555 11.934482 11.394413 0.000000 13.303071 3.000536 9.668707 3.631319 10.714829 2.123342 6.998853 5.737931 8.267205 4.484107 9.535952 3.244023 12.025422 1.106413 12.805156 2.169070 7.030293 7.246171 5.741752 6.015127 8.274242 8.493913 4.500345 4.841580 10.762612 2.529928 12.692818 11.921916 1.793351 0.000000 2.435057 13.423187 3.775449 9.578714 2.756172 10.569422 5.766525 6.964220 4.613240 8.189390 3.503527 9.428812 2.198391 11.866770 1.099302 12.916837 5.571944 6.224895 6.831423 7.365723 4.407752 5.176238 8.073465 8.535643 3.132255 10.618401 3.103008 2.552314 11.758782 12.322722 0.000000 2.432998 14.664702 4.619364 10.972270 3.453944 11.944819 6.977921 8.272796 5.775555 9.504927 4.466937 10.802624 2.194002 13.275750 1.100055 14.218538 6.899767 7.218053 8.289428 8.548234 5.794460 6.129314 9.467539 9.699864 3.844816 11.952421 2.507924 2.538652 13.191634 13.801541 1.817027 0.000000 14.606994 2.432875 11.004250 4.600334 11.915658 3.454566 8.266926 6.953730 9.477960 5.774583 10.797443 4.458418 13.261552 2.194112 14.209650 1.100096 8.562325 8.294303 7.175912 6.863955 9.640331 9.441004 6.160313 5.787131 11.894656 3.851803 13.767503 13.206442 2.536608 2.509378 13.882026 15.212319 0.000000 13.307229 2.435060 9.639703 3.737501 10.513514 2.756216 6.951168 5.715675 8.135694 4.610225 9.418238 3.485062 11.839391 2.198031 12.888381 1.099308 7.387851 6.843829 6.145303 5.489727 8.438430 8.001624 5.215977 4.416146 10.508395 3.144607 12.265787 11.787010 2.550829 3.103095 12.659768 13.870319 1.816979 0.000000 1.3845665 0.0732405 0.0704575 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= 184 184 188 189 189 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47974 LenC2= 7422 LenP2D= 22969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.84D-03 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= 184 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1570.59752830830 -1570.49998595948 0.097542348819 -1570.82635479302 -0.326368833542 -1570.81198350477 0.014371288247 -1570.93728102991 -0.125297525138 -1570.95444566435 -0.017164634437 -1570.95492995796 -0.000484293612 -1570.95498271329 -0.000052755329 -1570.95502797599 -0.000045262706 -1570.95502803769 -0.000000061698 -1570.95502823847 -0.000000200777 -1570.95502830731 -0.000000068842 -1570.95502836104 -0.000000053726 -1570.95502836191 -0.000000000873 -1570.95502836194 -0.000000000026 -1570.95502836194 -0.000000000006 -1570.95502836 16 1.565798029762e+03 -6.136830046998e+03 1.784612795785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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. -5.78194246e-04 1.80415651e-03 2.00015020e-03 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010755505 -0.035534572 0.009705328 -0.010759963 0.035585601 -0.009524053 -0.004479067 0.057730922 -0.037698741 0.004530472 -0.057904851 0.037426113 0.006133870 0.010220408 -0.005904779 -0.006127965 -0.010238849 0.005881238 -0.000276199 0.000888593 -0.000925175 0.000280592 -0.000912690 0.000882331 -0.006411069 -0.002650699 0.000445564 0.006420019 0.002635950 -0.000453352 0.016701217 -0.052344301 0.039243953 -0.016758909 0.052527452 -0.038982081 -0.004616462 0.010400383 0.005999914 0.004602589 -0.010377215 -0.006065406 -0.002622566 0.029733482 -0.016594868 0.002644675 -0.029811640 0.016453940 -0.000072429 -0.001384520 0.001426738 0.000094583 -0.001864191 0.000561976 -0.000095131 0.001886443 -0.000553481 0.000069638 0.001380139 -0.001403938 0.000676946 0.000712674 -0.000473483 0.001249326 0.000971605 -0.000995266 -0.001227744 -0.000970846 0.001008958 -0.000703598 -0.000702725 0.000472362 -0.003793827 -0.004780332 0.003106662 0.003788156 0.004793740 -0.003087082 -0.000435688 -0.001228321 -0.005644585 -0.002318921 -0.011354646 0.002178306 0.002319241 0.011363007 -0.002131763 0.000447803 0.001199855 0.005651914 0.000152377 0.001585402 0.004775855 -0.001881462 -0.000712930 0.002039505 0.001877303 0.000721782 -0.002040262 -0.000163310 -0.001564113 -0.004782343 0.057904851 0.015737186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1570.97287999287 -1570.97288024827 -0.000000255393 -1570.97283646195 0.000043786319 -1570.97283659866 -0.000000136717 -1570.97283640763 0.000000191034 -1570.97283672301 -0.000000315383 -1570.97283673215 -0.000000009139 -1570.97283673219 -0.000000000035 -1570.97283673220 -0.000000000009 -1570.97283673 9 1.565184469689e+03 -6.086738253174e+03 1.759911239910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695589 -100.695357 -18.735323 -18.735255 -14.031010 -14.031007 -10.004326 -10.004281 -9.968049 -9.967776 -9.952551 -9.952542 -9.911263 -9.911233 -9.894222 -9.894137 -9.174260 -9.174025 -6.999752 -6.999519 -6.986719 -6.986482 -6.986216 -6.985983 -0.948410 -0.948337 -0.851684 -0.851671 -0.774607 -0.774375 -0.734992 -0.704057 -0.686115 -0.668624 -0.616885 -0.585243 -0.566016 -0.542931 -0.535100 -0.520381 -0.473561 -0.465611 -0.439493 -0.437203 -0.430137 -0.419379 -0.415044 -0.407697 -0.398301 -0.397489 -0.378169 -0.375627 -0.363188 -0.353890 -0.350678 -0.338245 -0.334200 -0.329887 -0.320951 -0.303896 -0.303300 -0.297974 -0.283977 -0.266201 -0.265892 -0.261602 -0.261380 -0.222707 -0.222513 -0.207089 -0.205756 -0.039531 -0.039240 -0.026062 -0.025126 0.054714 0.056330 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16.548625 16.548257 34.750384 34.750471 57.408584 57.404564 57.407859 57.407614 57.411103 57.380707 57.380909 57.401925 57.386042 57.371846 80.073953 80.073633 105.846160 105.846004 561.685485 561.686081 1.565184469689D+03 PT3036.200S 2017-12-18T23:11:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.027160 -0.027162 -0.232800 -0.232796 -0.375996 -0.375982 -0.356256 -0.356207 -0.565253 -0.565258 0.247461 0.247449 -0.362830 -0.362832 -0.590165 -0.590165 0.214928 0.213532 0.213677 0.214766 0.235997 0.240179 0.240338 0.235858 0.305901 0.305880 0.243851 0.258590 0.258593 0.243854 0.283248 0.266760 0.266758 0.283244 0.00000 -14.03101 -10.00433 -10.00428 -9.96805 -9.96778 -9.95255 -9.95254 -9.91126 -9.91123 -9.89422 -9.89414 -9.17426 -9.17403 -6.99975 -6.99952 -6.98672 -6.98648 -6.98622 -6.98598 -0.94841 -0.94834 -0.85168 -0.85167 -0.77461 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-0.46936 0.23691 0.18347 -0.18725 -0.27497 0.31417 -0.42395 -0.60905 0.22839 -0.28686 -0.88092 -0.92138 0.17648 -0.10037 0.08319 -0.19839 -0.78179 -0.12385 0.11363 0.09204 -0.04858 0.08990 -0.22243 -1.03182 1.42078 -0.60475 -1.09056 0.61597 -0.91757 0.39467 0.89258 -0.43029 0.69147 -0.00395 -0.06912 0.27220 0.35401 -0.22054 0.46541 -0.02839 0.06436 0.08797 0.04182 0.04577 0.17069 -0.04101 0.08291 0.02594 0.01972 0.01640 0.01113 -0.02953 0.00879 0.09847 -0.10163 -0.00654 0.08219 0.06804 0.02119 -0.02155 0.01094 -0.00489 0.00253 0.00927 0.00670 0.00512 0.00327 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22404 0.97385 1.01269 1.07921 0.93166 1.80174 1.78740 1.79830 0.22795 0.22902 0.22820 0.90420 0.72247 0.86073 0.97417 0.68376 0.89858 0.74383 1.22405 0.97385 1.01270 1.07915 0.93169 1.80160 1.78548 1.80036 0.22796 0.22915 0.22807 0.90237 0.69824 0.88671 0.97125 0.64320 0.94252 1.13251 0.85921 0.97210 0.85990 1.30745 1.03526 1.03673 0.46163 0.25818 0.34998 1.13251 0.85921 0.97209 0.86001 1.30874 1.03518 1.03553 0.46166 0.24334 0.36436 1.15916 0.83117 0.82337 0.70919 0.95343 1.02463 1.13455 0.08746 0.23790 0.40437 1.15916 0.83117 0.82330 0.70921 0.95275 1.00661 1.15334 0.08418 0.20812 0.43711 1.17428 0.81425 0.72308 0.61907 0.84564 0.89212 0.92460 0.03467 0.12279 0.20013 1.17428 0.81425 0.72316 0.61880 0.84548 0.89323 0.92357 0.03523 0.12166 0.20008 1.17425 0.81416 0.72266 0.66074 0.86499 0.89657 0.91895 0.10376 0.18441 0.21578 1.17425 0.81416 0.72264 0.66067 0.86563 0.89472 0.92026 0.10487 0.18121 0.21817 1.17460 0.81410 0.79073 0.25201 0.87934 0.83344 0.74804 0.05801 0.07451 0.12916 1.17460 0.81410 0.79073 0.25205 0.87890 0.84532 0.73655 0.05668 0.06364 0.14186 1.17427 0.81432 0.73196 0.60588 0.79890 0.91059 0.94217 0.03151 0.13445 0.18844 1.17427 0.81432 0.73200 0.60597 0.80245 0.91772 0.93141 0.03525 0.15312 0.16745 1.17450 0.81410 0.73820 0.76091 0.94602 0.73800 0.89065 0.21107 0.10884 0.17261 1.17450 0.81410 0.73833 0.76036 0.94489 0.71329 0.91640 0.21304 0.10085 0.17809 0.51158 0.27050 0.51236 0.27830 0.51192 0.27480 0.51209 0.27431 0.50824 0.25383 0.50916 0.25786 0.50874 0.25500 0.50857 0.25604 0.49208 0.19448 0.49222 0.19420 0.51093 0.24446 0.50043 0.23496 0.50048 0.23509 0.51092 0.24435 0.50889 0.21203 0.50944 0.22252 0.50946 0.22263 0.50889 0.21165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.081809 -0.082188 -0.272950 -0.272630 -0.365228 -0.364958 -0.350629 -0.349745 -0.556281 -0.556580 0.246054 0.245574 -0.332506 -0.333960 -0.554897 -0.553852 0.217923 0.209334 0.213281 0.213601 0.237926 0.232982 0.236257 0.235388 0.313447 0.313579 0.244606 0.264616 0.264426 0.244727 0.279078 0.268043 0.267910 0.279460 0.00000 -2.32868808e-03 2.60152720e-02 2.37178689e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0059 0.0661 0.0603 0.0897 -102.8964 -125.1669 -107.5209 9.6876 1.5177 2.9198 8.9650 -13.3055 4.3404 9.6876 1.5177 2.9198 3.7695 1.5392 -7.9996 -0.9580 -3.0287 -15.1612 -2.0735 -1.4737 -2.6901 6.4423 -16481.9417 -954.7803 -261.0673 1923.3689 -506.4883 480.7859 56.8648 -197.8275 50.3506 -3187.7072 -2711.4187 -198.3651 43.7835 -22.0273 158.8395 0 -1570.9728367 7.029E-9 9.54E-5 6.6652771,-9.892292,3.2270149,7.2025083,1.1283483,2.1708275 C01 [X(C10H18Cl2N2O2)] -0.0023287 0.0260153 0.0237179 @ -0.000066759 0.000078008 0.000033021 0.000022517 -0.000092176 0.000027173 -0.000110898 0.000263327 -0.000287996 0.000109282 -0.000308770 0.000104122 0.000073346 0.000181341 0.000076055 -0.000083374 -0.000111263 0.000032125 -0.000009334 0.000013280 -0.000073728 -0.000035246 -0.000022481 0.000040329 -0.000050595 0.000096117 0.000129389 0.000053096 0.000000800 0.000079055 0.000092515 -0.000391549 0.000185581 -0.000075241 0.000349253 -0.000187111 0.000069126 -0.000087753 0.000034278 0.000003224 0.000082894 -0.000075589 0.000075798 -0.000107214 0.000051484 -0.000082673 0.000076110 -0.000012228 0.000043124 -0.000003979 0.000035236 -0.000050836 0.000018583 0.000038566 0.000002903 0.000005224 0.000004620 0.000016950 0.000006377 0.000004052 -0.000007804 0.000027768 -0.000109136 0.000066191 -0.000088410 -0.000043804 0.000014313 -0.000033777 -0.000015397 -0.000049250 0.000021963 -0.000035954 -0.000024517 0.000028376 -0.000035018 0.000037379 -0.000018002 0.000023241 0.000012572 -0.000057115 -0.000027135 -0.000123870 -0.000018354 -0.000085007 0.000082861 0.000002533 0.000051283 -0.000017858 0.000090104 0.000037665 -0.000027662 0.000011094 -0.000000295 0.000016438 0.000012412 0.000023903 -0.000004483 -0.000014158 -0.000009608 0.000028763 -0.000010563 -0.000013175 251.02519999999987 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34ClClO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s9;s4s6s10;s5;s6;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000233981 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02519999999987 0 1 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34ClClO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s9;s4s6s10;s5;s6;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3073.inp" -scrdir="/scratch/" chk=000233981-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 000233981 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000102 0.116543 0.029019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.305278e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.6697071983 212 480 212 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02519999999987 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34ClClO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s9;s4s6s10;s5;s6;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.448116 0.000000 5.263902 10.178317 0.000000 10.133257 5.248069 7.246062 0.000000 3.225634 11.499044 2.324688 7.707086 0.000000 11.527089 3.228540 7.708941 2.324692 8.779296 0.000000 6.773050 7.738364 2.861320 4.391134 3.813382 5.018540 0.000000 7.740900 6.751323 4.391161 2.858267 5.017543 3.815107 1.542859 0.000000 5.306826 9.151959 2.475068 5.276907 2.463168 6.339977 1.540395 2.555827 0.000000 9.175794 5.308929 5.280238 2.475034 6.338610 2.463407 2.556315 1.540373 3.928350 0.000000 4.513353 10.244510 1.268782 6.743463 1.390887 7.579417 2.562142 3.931665 1.535423 5.118216 0.000000 10.244188 4.506810 6.744923 1.268778 7.578383 1.390969 3.932153 2.561710 5.117491 1.535451 6.454744 0.000000 2.820162 12.708498 2.846084 9.127087 1.464782 10.077215 5.061405 6.380807 3.852794 7.617106 2.501078 8.928800 0.000000 12.718743 2.820752 9.128497 2.845675 10.076408 1.464694 6.381405 5.061766 7.617017 3.852947 8.929014 2.500919 11.414714 0.000000 1.904124 13.748650 3.901128 9.916677 2.495805 10.963730 6.023418 7.257757 4.761582 8.535305 3.551908 9.790825 1.528136 12.269825 0.000000 13.697625 1.904034 9.952983 3.879756 10.932854 2.496602 7.251607 5.996316 8.506447 4.760721 9.786095 3.541788 12.255427 1.528165 13.231959 0.000000 6.939925 7.875461 2.705824 4.844712 4.093446 5.165615 1.106562 2.189940 2.169058 2.805294 2.763105 4.236229 5.180088 6.566849 5.993051 7.543871 0.000000 7.224618 7.542298 2.836607 4.838276 4.070958 5.168330 1.107134 2.189520 2.171046 2.794399 2.802030 4.231866 5.186421 6.565688 6.347199 7.236037 1.766385 0.000000 7.571208 7.220444 4.801747 2.771388 5.179665 4.076666 2.188506 1.106853 2.802500 2.170311 4.222499 2.780322 6.566398 5.179281 7.235594 6.306729 2.551843 3.107067 0.000000 7.819677 6.870886 4.876718 2.761567 5.152630 4.092978 2.190510 1.106818 2.795133 2.169876 4.242757 2.783435 6.563813 5.188304 7.522707 5.946471 3.108556 2.562404 1.766208 0.000000 5.035955 9.508498 3.152238 5.219911 2.757744 6.503318 2.182143 2.774449 1.109752 4.216511 2.163154 5.227641 4.142286 7.696185 4.719664 8.727055 2.545437 3.091754 2.562054 3.093290 0.000000 5.400160 9.258335 3.218018 5.262477 2.684900 6.537006 2.184499 2.808187 1.109214 4.234017 2.169663 5.261169 4.104871 7.732388 5.125060 8.497287 3.091311 2.524334 3.157760 2.591165 1.774063 0.000000 9.321360 5.470322 5.208751 3.194318 6.528005 2.710109 2.789229 2.183871 4.227270 1.109297 5.235773 2.167221 7.714082 4.120318 8.533777 5.163005 2.580798 3.113641 2.538143 3.091943 4.430764 4.777368 0.000000 9.526555 4.996722 5.284634 3.178252 6.509474 2.731218 2.794979 2.183077 4.224402 1.109666 5.256330 2.165787 7.715857 4.126666 8.782971 4.709611 3.140313 2.574775 3.091794 2.531939 4.759520 4.422319 1.774005 0.000000 2.900787 11.683957 3.234054 7.554129 1.022488 8.873695 4.102321 5.059664 2.589483 6.499780 2.097002 7.594930 2.141571 10.089791 2.834595 10.957841 4.533532 4.479842 5.105239 5.044542 2.643047 2.527198 6.798341 6.754107 0.000000 11.742214 2.912792 7.558862 3.233813 8.873876 1.022402 5.061218 4.104953 6.502457 2.590025 7.597429 2.096946 10.091586 2.141434 11.019291 2.843416 5.080616 5.071146 4.508034 4.513095 6.771288 6.787180 2.580260 2.589279 9.082314 0.000000 3.000055 13.230646 3.616739 9.691653 2.124228 10.694357 5.717210 6.993551 4.483551 8.246144 3.237055 9.531914 1.106457 12.015059 2.168548 12.763279 5.981787 5.708306 7.260592 7.028598 4.874699 4.489204 8.449055 8.253447 2.537108 10.721725 0.000000 3.805912 12.457573 2.332696 9.259517 2.069797 9.959214 4.978813 6.428139 4.042566 7.503512 2.522703 8.910195 1.107352 11.351124 2.156662 12.167555 4.942951 4.973950 6.710519 6.729217 4.476424 4.459100 7.495428 7.517623 2.990665 9.862372 1.792859 0.000000 12.437133 3.805579 9.257882 2.334559 9.959804 2.069952 6.429097 4.979708 7.503622 4.043208 8.909790 2.523772 11.351233 1.107386 12.151042 2.155412 6.711073 6.731567 4.942326 4.976682 7.474907 7.537473 4.452197 4.483680 9.862841 2.990555 11.934482 11.394412 0.000000 13.303071 3.000536 9.668707 3.631319 10.714829 2.123342 6.998853 5.737931 8.267205 4.484107 9.535952 3.244023 12.025423 1.106413 12.805157 2.169070 7.030293 7.246171 5.741752 6.015127 8.274242 8.493913 4.500346 4.841580 10.762612 2.529928 12.692818 11.921916 1.793351 0.000000 2.435057 13.423187 3.775450 9.578715 2.756172 10.569422 5.766525 6.964220 4.613240 8.189391 3.503528 9.428812 2.198392 11.866771 1.099303 12.916836 5.571944 6.224895 6.831424 7.365723 4.407752 5.176237 8.073464 8.535644 3.132255 10.618401 3.103008 2.552314 11.758781 12.322722 0.000000 2.432998 14.664702 4.619364 10.972271 3.453944 11.944819 6.977921 8.272796 5.775555 9.504928 4.466938 10.802624 2.194002 13.275750 1.100055 14.218538 6.899767 7.218053 8.289429 8.548234 5.794461 6.129314 9.467539 9.699864 3.844816 11.952421 2.507924 2.538652 13.191634 13.801541 1.817028 0.000000 14.606994 2.432875 11.004250 4.600334 11.915658 3.454566 8.266926 6.953730 9.477961 5.774583 10.797443 4.458419 13.261552 2.194112 14.209650 1.100096 8.562326 8.294303 7.175912 6.863955 9.640331 9.441005 6.160313 5.787131 11.894656 3.851803 13.767503 13.206442 2.536609 2.509378 13.882026 15.212319 0.000000 13.307229 2.435060 9.639702 3.737500 10.513513 2.756215 6.951168 5.715674 8.135694 4.610224 9.418238 3.485062 11.839391 2.198031 12.888381 1.099308 7.387851 6.843828 6.145302 5.489727 8.438429 8.001624 5.215977 4.416145 10.508395 3.144607 12.265787 11.787010 2.550830 3.103095 12.659767 13.870319 1.816979 0.000000 C10H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02519999999987 AuxInfo=1/0/N:7,8,9,10,15,16,13,14,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:34ClClO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s5s9;s4s6s10;s5;s6;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3845664 0.0732405 0.0704575 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= 9870 NPrTT= 47974 LenC2= 7422 LenP2D= 22969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.84D-03 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= 183 183 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1570.60728945293 -1570.32396229139 0.283327161543 -1570.79760650078 -0.473644209389 -1570.85542509946 -0.057818598684 -1570.96686028670 -0.111435187236 -1570.97212981452 -0.005269527823 -1570.97267988769 -0.000550073165 -1570.97275545163 -0.000075563943 -1570.97276848640 -0.000013034768 -1570.97285851625 -0.000090029848 -1570.97285837106 0.000000145184 -1570.97285880527 -0.000000434207 -1570.97285892450 -0.000000119234 -1570.97285901304 -0.000000088541 -1570.97285901467 -0.000000001622 -1570.97285901471 -0.000000000049 -1570.97285901474 -0.000000000025 -1570.97285901475 -0.000000000009 -1570.97285901 18 1.565184481850e+03 -6.086738441052e+03 1.759911392989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736217. 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 1.87D+02 4.78D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 2.44D+01 1.32D+00. 102 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 8.42D-02 2.63D-02. 102 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 3.70D-05 4.78D-04. 55 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 2.50D-09 5.51D-06. 4 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 2.29D-13 5.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 467 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.866 13.384 145.927 -5.383 -10.888 100.300 234.358 45.299 293.290 -19.193 -40.940 169.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1521.600S 2017-12-18T23:18:21.000+01:00 -100.69560 -100.69535 -18.73532 -18.73525 -14.03101 -14.03101 -10.00433 -10.00428 -9.96805 -9.96777 -9.95255 -9.95254 -9.91126 -9.91123 -9.89422 -9.89414 -9.17427 -9.17402 -6.99976 -6.99951 -6.98673 -6.98647 -6.98622 -6.98597 -0.94841 -0.94834 -0.85168 -0.85167 -0.77461 -0.77437 -0.73499 -0.70406 -0.68611 -0.66862 -0.61689 -0.58524 -0.56601 -0.54293 -0.53510 -0.52038 -0.47356 -0.46561 -0.43949 -0.43720 -0.43013 -0.41938 -0.41504 -0.40770 -0.39830 -0.39749 -0.37817 -0.37563 -0.36319 -0.35389 -0.35068 -0.33824 -0.33420 -0.32989 -0.32095 -0.30390 -0.30330 -0.29797 -0.28398 -0.26621 -0.26589 -0.26160 -0.26138 -0.22271 -0.22251 -0.20709 -0.20575 -0.03953 -0.03924 -0.02606 -0.02513 0.05471 0.05633 0.07868 0.08763 0.09313 0.09412 0.09800 0.10620 0.11971 0.11990 0.13465 0.13703 0.14704 0.14984 0.15016 0.16353 0.16418 0.17090 0.17451 0.17709 0.17800 0.18299 0.19406 0.20750 0.20829 0.21592 0.23676 0.23724 0.24540 0.24610 0.25021 0.25304 0.26125 0.27148 0.28051 0.28373 0.29261 0.30196 0.30934 0.31738 0.32595 0.33185 0.34725 0.35185 0.36372 0.38199 0.38763 0.40139 0.40275 0.40494 0.42849 0.45281 0.45547 0.46871 0.47979 0.48104 0.48127 0.51538 0.51802 0.52980 0.55285 0.58216 0.59765 0.60401 0.62755 0.64572 0.65014 0.65946 0.68751 0.69861 0.69898 0.71884 0.72785 0.79170 0.79413 0.80534 0.81939 0.82002 0.83347 0.84227 0.85193 0.87334 0.88728 0.89283 0.91230 0.93476 0.94057 0.95537 0.95847 0.98135 0.99362 1.01598 1.03381 1.04615 1.05454 1.08522 1.09908 1.10666 1.11361 1.12050 1.12857 1.14973 1.15279 1.17708 1.22093 1.24382 1.25455 1.36991 1.37015 1.43752 1.52077 1.67238 1.67744 5.89411 5.89431 5.90443 5.90448 5.91715 5.91724 8.63265 8.63308 22.40104 22.46171 22.46988 22.47104 22.54912 22.58824 22.58859 22.61142 22.67373 22.67984 31.47733 31.48482 41.54772 41.54835 217.50316 217.50360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.081827 -0.082190 -0.272991 -0.272630 -0.365327 -0.364969 -0.350612 -0.349768 -0.556304 -0.556570 0.246182 0.245521 -0.332472 -0.334009 -0.554839 -0.553724 0.217919 0.209329 0.213291 0.213609 0.237920 0.232983 0.236253 0.235399 0.313455 0.313592 0.244588 0.264611 0.264424 0.244731 0.279067 0.268035 0.267899 0.279424 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 Cl O O N N C C C C C C C C C C -0.081827 -0.082190 -0.272991 -0.272630 -0.051872 -0.051377 0.076636 0.077131 -0.085401 -0.084918 0.246182 0.245521 0.176727 0.175146 -0.007738 -0.006400 0.00000 -3.52122740e-03 -2.23729110e-02 -2.71612467e-02 1.91865720e+02 1.33843381e+01 1.45927338e+02 -5.38326265e+00 -1.08877592e+01 1.00299607e+02 -52.6885 -18.8283 -6.2469 -0.1930 -0.0021 0.0015 0.0023 5.3447 16.2172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.5639 -16.0358 15.3165 23.6125 29.3733 35.7453 47.8740 76.8346 81.2823 94.6081 124.8676 127.9211 139.0905 202.3019 209.9312 238.0448 283.4204 332.9772 349.8534 409.1320 433.5354 467.1065 487.4788 558.6679 562.1336 588.0368 590.4165 609.2991 613.6134 670.7377 680.0017 726.6635 792.9551 816.9931 823.1333 901.1285 903.4392 916.3842 980.4237 982.4295 1016.5915 1023.5804 1045.0616 1053.5259 1077.7928 1085.7306 1110.1686 1123.3480 1126.1174 1160.8392 1162.5989 1193.8874 1206.1592 1230.4219 1235.3596 1236.2942 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1.0991 1.1026 1.0974 1.0969 1.0625 1.0620 1.1039 1.1119 1.1119 1.0776 1.0776 0.0032 0.0015 0.0008 0.0024 0.0035 0.0038 0.0099 0.0108 0.0190 0.0120 0.0250 0.0465 0.0367 0.1147 0.2046 0.2207 0.1248 0.1524 0.2890 0.3144 0.3250 0.3596 0.4400 0.4765 0.5129 0.5634 0.6382 0.3152 0.2981 1.1650 1.0848 0.3518 0.5361 0.8126 0.8244 1.5072 0.7411 1.3576 1.3836 1.3861 1.1645 1.1362 1.9378 1.7294 1.2200 1.8220 1.9082 1.6370 1.1578 1.0114 1.0187 1.2968 1.3712 1.1259 1.2048 1.1968 1.4642 1.0270 1.1419 1.1755 1.1722 1.5208 1.6570 1.4985 1.5482 1.8674 1.3665 1.3605 1.3537 1.3819 1.3356 1.3263 1.3621 1.4253 2.3570 2.4267 10.0675 9.9726 5.4844 5.4895 5.5871 5.5897 5.5903 5.6160 5.8632 5.8775 6.0060 6.0174 6.0156 5.8831 5.8808 6.1223 6.5149 6.5162 7.9586 7.9630 0.0071 4.4208 0.9740 5.0596 1.7580 4.9292 0.1702 1.5582 14.2815 4.4943 15.2580 1.4823 0.1253 0.0212 4.8074 0.0176 4.6452 0.4046 51.2769 5.9787 0.0214 10.6171 0.0482 0.1832 57.0745 16.6472 43.4383 56.4656 127.8675 0.0629 15.2930 13.7629 0.0371 0.0376 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