Gaussian 09 GINC-KIMIK2078 CBGUSER 000266690 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.6030999999998 0 1 AuxInfo=1/0/N:19,20,17,18,10,11,12,13,9,14,8,15,16,1,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:37ClOOO1O1NNCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s9;s9;s10;s11;s1s12s13;s2s4s6;s3s5s7;s2;s3;s17;s18;s8;s6;s7;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12242.inp" -scrdir="/scratch/" chk=000266690.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 000266690 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 17 17 17 18 18 18 19 19 19 20 20 20 14 15 17 16 18 15 16 8 15 22 8 16 23 9 21 10 11 12 24 13 25 14 26 14 27 19 28 29 20 30 31 32 33 34 35 36 37 1.7243 1.3824 1.467 1.3827 1.4669 1.2115 1.2105 1.4864 1.3966 1.017 1.482 1.3978 1.0185 1.5208 1.1391 1.4032 1.4025 1.397 1.0925 1.3972 1.0893 1.397 1.0906 1.3971 1.0901 1.5126 1.1058 1.1046 1.5127 1.1046 1.106 1.0962 1.1028 1.0973 1.0965 1.0973 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 15 16 8 8 15 8 8 16 6 6 6 7 7 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 2 4 3 3 5 2 2 2 19 19 28 3 3 3 20 20 30 17 17 17 32 32 33 18 18 18 35 35 36 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 15 22 22 16 23 23 7 9 21 9 21 21 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 4 6 6 5 7 7 19 28 29 28 29 29 20 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 116.3755 116.4907 120.242 119.578 119.5486 120.7672 119.4706 119.3092 110.1316 109.6997 107.9038 108.6288 108.742 111.7258 118.195 121.7389 120.0658 120.2385 120.2889 119.4723 120.238 120.5554 119.2054 118.7224 120.6164 120.6612 118.7264 120.6851 120.5883 119.0256 118.966 122.0084 124.9801 107.9168 127.0489 124.9673 107.6383 127.3609 110.1299 100.096 108.3519 113.537 112.7913 111.1015 110.1844 108.3592 100.0693 112.7951 113.5177 111.0821 111.571 111.055 111.7862 107.3255 107.8906 106.9769 111.5069 111.7761 111.0733 107.8172 107.314 107.1233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 15 15 15 18 18 16 16 16 15 15 15 22 22 22 8 8 22 22 16 16 16 23 23 23 8 8 23 23 6 6 7 7 21 21 8 8 11 11 8 8 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 17 17 17 16 16 18 18 18 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 16 16 16 16 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 6 19 28 29 5 7 20 30 31 7 9 21 7 9 21 2 4 2 4 6 9 21 6 9 21 3 5 3 5 10 11 10 11 10 11 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 1 13 1 13 1 12 1 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1.9728 179.4525 73.9447 -166.2354 -49.854 -0.616 -178.6378 -74.2039 49.6394 165.9896 -119.8285 120.6584 -1.2699 51.0233 -68.4898 169.5819 172.2157 -10.3717 1.3612 178.7738 92.4002 -147.4379 -25.643 -79.8239 40.3381 162.133 -173.6844 8.3552 -1.448 -179.4084 -123.364 56.4452 116.2062 -63.9847 -3.749 176.0602 -179.9917 0.2088 0.1958 -179.6037 179.9906 -0.4102 -0.2037 179.3955 -0.0402 -179.9453 179.7609 -0.1442 0.0558 179.9238 -179.5488 0.3192 179.9283 -0.1107 -0.1666 179.7943 -179.936 0.103 0.1958 -179.7652 172.5262 -67.7822 51.6115 61.223 -179.0854 -59.6917 -66.2923 53.3992 172.793 -171.9539 -51.1854 68.3996 66.8138 -172.4177 -52.8327 -60.6611 60.1074 179.6924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10574 LenP2D= 32901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.12D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00110 0.00302 0.00470 0.00599 0.00638 0.00781 0.00836 0.01038 0.01407 0.01722 0.01863 0.01891 0.01948 0.02034 0.02086 0.02111 0.02113 0.02126 0.02128 0.02129 0.02130 0.05065 0.05076 0.05391 0.05587 0.05641 0.05691 0.05841 0.05859 0.05887 0.06452 0.06525 0.06913 0.07087 0.11622 0.11800 0.13807 0.13853 0.15077 0.15380 0.15786 0.15957 0.15996 0.16000 0.16001 0.16011 0.16023 0.16028 0.16041 0.16177 0.17322 0.18376 0.21443 0.21727 0.21801 0.22014 0.22103 0.22737 0.23865 0.24642 0.24935 0.25001 0.25020 0.25135 0.25208 0.25967 0.27399 0.29386 0.30370 0.31049 0.31086 0.31599 0.33019 0.33053 0.33169 0.33193 0.33273 0.33364 0.33480 0.33983 0.34034 0.34090 0.34159 0.34532 0.34749 0.34820 0.34922 0.35463 0.36162 0.38287 0.41766 0.41793 0.44527 0.44813 0.45296 0.45529 0.45931 0.46090 0.46150 0.47956 0.48602 0.50377 0.89405 0.98546 RFO step: Lambda=-6.09604630D-09. 1 2 0.00108961 0.00000037 0.00000030 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.44561 2.65499 2.81855 2.65718 2.81989 2.38058 2.37162 2.79227 2.60228 1.92839 2.77004 2.61782 1.92858 2.89421 2.08878 2.67220 2.68080 2.67045 2.06968 2.66708 2.07371 2.65918 2.06641 2.66308 2.06675 2.89327 2.08270 2.08705 2.89325 2.08683 2.08225 2.09048 2.08418 2.08580 2.09013 2.08600 2.08426 2.01272 2.01446 2.10642 2.09323 2.08254 2.11876 2.09121 2.05713 1.91991 1.96449 1.83544 1.91879 1.91456 1.90873 2.08774 2.11649 2.07866 2.10933 2.08815 2.08558 2.10908 2.10452 2.06943 2.07165 2.10869 2.10284 2.07066 2.11129 2.10122 2.08009 2.07618 2.12690 2.18318 1.91127 2.18865 2.18683 1.89856 2.19778 1.93677 1.80726 1.89416 1.95738 1.94129 1.92179 1.93815 1.89403 1.80638 1.94141 1.95673 1.92191 1.91602 1.93069 1.93639 1.88910 1.89012 1.90040 1.91484 1.93636 1.93184 1.88841 1.88729 1.90390 0.06360 -3.09065 1.47815 -2.70176 -0.65998 -0.02945 3.11754 -1.48126 0.65782 2.69924 -2.49752 1.63947 -0.43714 0.59593 -1.55027 2.65631 3.10563 -0.04867 0.01189 3.14078 1.35082 -2.75955 -0.66000 -1.98661 0.18621 2.28575 3.07790 -0.05825 0.12846 -3.00769 -1.92093 1.19415 2.21543 -0.95268 0.11236 -3.05575 3.12570 0.00139 0.01005 -3.11427 -3.12972 -0.00798 -0.01451 3.10724 0.00144 -3.13796 3.12578 -0.01362 0.00731 -3.14095 -3.11483 0.02010 3.13862 -0.00893 -0.00516 3.13047 3.14024 0.00460 0.00528 -3.13037 3.06590 -1.13363 0.97740 1.05407 3.13772 -1.03443 -1.10673 0.97692 3.08795 -3.05530 -0.96970 1.14651 1.11647 -3.08112 -0.96491 -1.04410 1.04150 -3.12548 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00005 0.00004 0.00000 0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 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0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00017 -0.00013 -0.00012 -0.00014 -0.00011 -0.00009 -0.00019 -0.00015 -0.00014 0.00016 0.00015 0.00015 0.00017 0.00016 0.00016 0.00014 0.00013 0.00013 0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 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0.00004 0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00019 -0.00015 -0.00016 -0.00016 -0.00012 -0.00013 -0.00022 -0.00017 -0.00019 0.00021 0.00021 0.00020 0.00022 0.00021 0.00021 0.00020 0.00019 0.00019 3.44571 2.65495 2.81857 2.65714 2.81990 2.38054 2.37163 2.79225 2.60234 1.92839 2.77012 2.61781 1.92858 2.89420 2.08878 2.67219 2.68081 2.67047 2.06968 2.66709 2.07370 2.65916 2.06640 2.66307 2.06674 2.89330 2.08269 2.08705 2.89324 2.08683 2.08225 2.09048 2.08416 2.08580 2.09013 2.08600 2.08426 2.01270 2.01448 2.10644 2.09325 2.08247 2.11873 2.09117 2.05718 1.91999 1.96452 1.83542 1.91870 1.91454 1.90874 2.08775 2.11646 2.07868 2.10932 2.08815 2.08558 2.10906 2.10450 2.06945 2.07162 2.10870 2.10287 2.07063 2.11131 2.10123 2.08007 2.07614 2.12696 2.18319 1.91125 2.18867 2.18683 1.89860 2.19774 1.93675 1.80725 1.89416 1.95738 1.94126 1.92185 1.93817 1.89402 1.80636 1.94142 1.95672 1.92193 1.91603 1.93066 1.93636 1.88916 1.89011 1.90042 1.91487 1.93635 1.93185 1.88840 1.88728 1.90390 0.06358 -3.09073 1.47799 -2.70193 -0.66009 -0.02997 3.11704 -1.48083 0.65826 2.69968 -2.49644 1.64057 -0.43606 0.59625 -1.54992 2.65664 3.10503 -0.04933 0.01203 3.14086 1.35056 -2.75978 -0.66028 -1.98703 0.18582 2.28531 3.07752 -0.05861 0.12824 -3.00789 -1.92116 1.19394 2.21513 -0.95295 0.11213 -3.05595 3.12570 0.00135 0.01002 -3.11432 -3.12971 -0.00798 -0.01448 3.10726 0.00145 -3.13796 3.12583 -0.01359 0.00728 -3.14096 -3.11485 0.02010 3.13860 -0.00894 -0.00516 3.13048 3.14026 0.00461 0.00528 -3.13037 3.06571 -1.13377 0.97724 1.05391 3.13761 -1.03457 -1.10696 0.97675 3.08776 -3.05509 -0.96950 1.14671 1.11669 -3.08091 -0.96470 -1.04390 1.04169 -3.12529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.004806 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.265540e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 17 17 17 18 18 18 19 19 19 20 20 20 14 15 17 16 18 15 16 8 15 22 8 16 23 9 21 10 11 12 24 13 25 14 26 14 27 19 28 29 20 30 31 32 33 34 35 36 37 1.8233 1.405 1.4915 1.4061 1.4922 1.2597 1.255 1.4776 1.3771 1.0205 1.4658 1.3853 1.0206 1.5315 1.1053 1.4141 1.4186 1.4131 1.0952 1.4114 1.0974 1.4072 1.0935 1.4092 1.0937 1.5311 1.1021 1.1044 1.531 1.1043 1.1019 1.1062 1.1029 1.1038 1.1061 1.1039 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 15 16 8 8 15 8 8 16 6 6 6 7 7 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 2 4 3 3 5 2 2 2 19 19 28 3 3 3 20 20 30 17 17 17 32 32 33 18 18 18 35 35 36 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 15 22 22 16 23 23 7 9 21 9 21 21 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 4 6 6 5 7 7 19 28 29 28 29 29 20 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.3201 115.4203 120.6892 119.9332 119.3208 121.3963 119.8173 117.865 110.0026 112.5571 105.1629 109.9385 109.6961 109.3621 119.6187 121.2659 119.0983 120.8556 119.6422 119.4948 120.8411 120.58 118.5693 118.697 120.8188 120.4841 118.6398 120.9681 120.391 119.1802 118.9564 121.8625 125.0873 109.5078 125.4006 125.2963 108.7795 125.9234 110.9685 103.5486 108.5276 112.1496 111.2277 110.1105 111.0478 108.52 103.498 111.2346 112.1123 110.1174 109.7801 110.6205 110.947 108.2377 108.2962 108.8846 109.7125 110.9454 110.6863 108.1981 108.1336 109.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 15 15 15 18 18 16 16 16 15 15 15 22 22 22 8 8 22 22 16 16 16 23 23 23 8 8 23 23 6 6 7 7 21 21 8 8 11 11 8 8 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 15 15 17 17 17 16 16 18 18 18 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 16 16 16 16 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 6 19 28 29 5 7 20 30 31 7 9 21 7 9 21 2 4 2 4 6 9 21 6 9 21 3 5 3 5 10 11 10 11 10 11 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 1 13 1 13 1 12 1 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 3.6438 -177.0812 84.6916 -154.7995 -37.814 -1.6873 178.6217 -84.87 37.6901 154.6549 -143.0972 93.9345 -25.0464 34.1444 -88.8239 152.1952 177.9393 -2.7886 0.681 179.9532 77.3962 -158.1104 -37.8155 -113.8246 10.6688 130.9637 176.3509 -3.3377 7.3605 -172.3281 -110.0612 68.4195 126.9346 -54.5846 6.4378 -175.0815 179.0894 0.0794 0.5756 -178.4344 -179.3199 -0.457 -0.8314 178.0315 0.0826 -179.7916 179.0941 -0.7801 0.4189 -179.9632 -178.4664 1.1514 179.8298 -0.5119 -0.2956 179.3628 179.9224 0.2633 0.3023 -179.3568 175.6631 -64.9522 56.0007 60.3937 179.7784 -59.2687 -63.4112 55.9735 176.9264 -175.0559 -55.5599 65.69 63.9691 -176.5349 -55.285 -59.8224 59.6736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 283.6030999999998 AuxInfo=1/0/N:19,20,17,18,10,11,12,13,9,14,8,15,16,1,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:37ClOOO1O1NNCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s9;s9;s10;s11;s1s12s13;s2s4s6;s3s5s7;s2;s3;s17;s18;s8;s6;s7;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.441043 0.000000 8.537714 5.914348 0.000000 7.943146 2.301950 5.559729 0.000000 8.525383 4.949919 2.301204 3.866293 0.000000 6.685233 2.247100 4.341865 2.336048 3.625471 0.000000 6.655665 4.468905 2.244327 4.000181 2.339412 2.433547 0.000000 6.019600 3.651513 3.650184 2.899611 2.911729 1.486381 1.482044 0.000000 4.499288 4.587432 4.632805 3.931129 4.232425 2.458931 2.439146 1.520850 0.000000 3.988369 5.493248 5.528660 4.353526 4.809647 3.549590 3.478001 2.509660 1.403168 0.000000 3.988116 5.015687 5.102656 4.939858 5.234177 3.025177 3.064273 2.554255 1.402526 2.430608 0.000000 2.694814 6.589190 6.647554 5.600800 6.145551 4.716828 4.653225 3.804094 2.427956 1.397032 2.809385 0.000000 2.694095 6.194642 6.295758 6.070372 6.485040 4.333919 4.351007 3.833881 2.427556 2.809150 1.397221 2.443841 0.000000 1.724253 6.871560 6.957619 6.328003 6.849219 5.009470 4.982106 4.295414 2.775037 2.403955 2.404266 1.396974 1.397088 0.000000 7.641450 1.382393 5.159223 1.211492 3.922949 1.396624 3.514483 2.500194 3.545570 4.322200 4.283065 5.527084 5.496519 6.003409 0.000000 7.908663 4.938332 1.382675 4.264166 1.210495 3.296607 1.397835 2.503978 3.692618 4.506620 4.454607 5.756696 5.715888 6.246882 3.997828 0.000000 9.610548 1.467019 7.049176 2.747833 5.818791 3.613378 5.760563 4.905771 5.867802 6.603190 6.395279 7.696434 7.518024 8.084891 2.421783 6.038212 0.000000 9.900111 6.850267 1.466883 6.395665 2.749545 5.545232 3.612370 4.910571 5.991255 6.772439 6.552656 7.924914 7.736931 8.332726 6.141163 2.423412 7.811464 0.000000 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74381 1.22405 0.97430 1.01002 1.08698 0.92499 1.79074 1.79469 1.80360 0.22800 0.22787 0.22685 0.77405 0.82219 0.93885 0.69616 0.78772 0.95050 1.13232 0.85938 0.94569 0.87634 1.28591 0.99036 1.17081 0.48245 0.17614 0.37401 1.13232 0.85938 0.94553 0.87694 0.99632 1.23736 1.21345 0.18307 0.43466 0.41460 1.13243 0.85927 0.97025 0.83101 1.07788 1.27443 1.06959 0.39145 0.41333 0.22591 1.13243 0.85926 0.97074 0.83177 1.27075 1.07977 1.07054 0.40653 0.33052 0.28713 1.15913 0.83118 0.82067 0.70439 1.20419 0.93825 0.97643 0.48724 0.09544 0.15024 1.15913 0.83118 0.81995 0.70844 0.93535 1.11163 1.07057 0.10584 0.35025 0.29605 1.17439 0.81401 0.72384 0.75493 0.82919 0.81287 0.91863 0.06133 0.04097 0.23111 1.17435 0.81395 0.75772 0.34190 0.85583 0.82423 0.92591 -0.05329 0.04188 -0.32158 1.17437 0.81400 0.75436 0.55406 0.86057 0.82664 0.93866 0.15744 0.18373 0.17971 1.17433 0.81402 0.75113 0.52884 0.86615 0.83704 0.93453 0.15641 0.17367 0.13862 1.17435 0.81405 0.75323 0.51337 0.86694 0.83212 0.93141 0.10812 0.13959 0.07447 1.17435 0.81405 0.75196 0.51241 0.86677 0.83710 0.92750 0.11142 0.15619 0.07669 1.17438 0.81398 0.75538 0.60671 0.81106 0.82027 0.96697 0.06049 0.12588 0.01719 1.17444 0.81432 0.80144 0.10710 0.79276 0.85440 0.85745 0.14404 0.05838 0.09360 1.17444 0.81433 0.80169 0.11040 0.85809 0.81388 0.83258 0.06563 0.12263 0.11273 1.17443 0.81419 0.75330 0.58931 0.93747 0.67711 0.96829 0.10775 0.05453 0.17751 1.17443 0.81420 0.75328 0.58984 0.67169 0.93918 0.97214 0.05124 0.11691 0.17193 1.17419 0.81439 0.72774 0.66921 0.86929 0.92637 0.94085 0.11849 0.21473 0.23151 1.17419 0.81439 0.72776 0.66893 0.92519 0.88052 0.93074 0.21399 0.13648 0.21460 0.48934 0.22531 0.49315 0.18709 0.49174 0.17223 0.51533 0.23393 0.52040 0.24799 0.51326 0.22788 0.51382 0.22984 0.51544 0.26934 0.51209 0.26080 0.51207 0.25998 0.51517 0.26799 0.51109 0.27031 0.50661 0.22546 0.51092 0.26372 0.51087 0.26866 0.51093 0.26386 0.50713 0.22788 -1.0124 0.2227 -3.3156 3.4739 -121.5178 -120.4265 -120.3142 -5.5762 3.4418 3.8324 -0.7650 0.3263 0.4386 -5.5762 3.4418 3.8324 -210.4129 -199.0844 0.9219 -51.0173 -40.8497 -14.7009 -9.8151 -6.9080 -16.9237 -4.7506 -5778.0608 -4864.5545 -612.3443 -1259.0082 -235.7991 -1183.0671 -174.0365 -260.7406 -180.8844 -1919.2626 -1086.4720 -957.9547 -72.5395 -114.9876 -306.7453 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 0 0 0 283.6030999999998 AuxInfo=1/0/N:19,20,17,18,10,11,12,13,9,14,8,15,16,1,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:37ClOOO1O1NNCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s9;s9;s10;s11;s1s12s13;s2s4s6;s3s5s7;s2;s3;s17;s18;s8;s6;s7;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.324112 0.000000 8.719180 6.210534 0.000000 7.416112 2.365509 5.987346 0.000000 8.897128 4.699662 2.364635 4.174777 0.000000 6.866193 2.272085 4.348392 2.343743 3.273082 0.000000 6.826591 4.597948 2.269441 4.159197 2.352466 2.411180 0.000000 6.168837 3.673373 3.664802 2.871876 2.895536 1.477607 1.465842 0.000000 4.637487 4.509042 4.663031 3.587329 4.338810 2.503033 2.454685 1.531548 0.000000 4.106868 5.211806 5.688318 3.731626 5.129983 3.514050 3.591693 2.546750 1.414070 0.000000 4.104115 5.090235 5.035549 4.706771 5.234364 3.185972 3.015416 2.571653 1.418617 2.441960 0.000000 2.794033 6.290214 6.814151 4.920381 6.495733 4.722616 4.772794 3.854844 2.458924 1.413142 2.828875 0.000000 2.792587 6.190985 6.271542 5.702597 6.576920 4.482387 4.349729 3.870528 2.461154 2.829995 1.411358 2.461657 0.000000 1.823336 6.700451 7.040378 5.769667 7.092995 5.092767 5.052157 4.345515 2.814155 2.426279 2.425799 1.407180 1.409241 0.000000 7.425725 1.404960 5.441237 1.259748 3.863891 1.377067 3.619479 2.481258 3.360682 3.956261 4.219015 5.146590 5.354161 5.723593 0.000000 8.150678 4.992936 1.406120 4.594850 1.255005 3.140310 1.385292 2.486653 3.738111 4.713499 4.400647 5.976213 5.727970 6.378478 4.118855 0.000000 9.259112 1.491514 7.488207 2.786130 5.712706 3.641642 5.937983 4.920086 5.703173 6.158112 6.389601 7.183085 7.386439 7.723983 2.447637 6.217633 0.000000 10.174750 7.057040 1.492221 6.884661 2.790833 5.468393 3.644724 4.925854 6.057951 7.006958 6.513705 8.185193 7.760094 8.493408 6.393295 2.450562 8.208433 0.000000 10.459339 2.490605 7.531458 3.358695 5.519818 4.348631 6.339925 5.507346 6.558506 7.013320 7.391070 8.177192 8.507560 8.839950 3.208098 6.286274 1.531050 7.988420 0.000000 11.063355 6.945787 2.492360 7.245676 3.353310 5.723229 4.367191 5.563957 6.812297 7.902124 7.163068 9.118812 8.478079 9.349147 6.577668 3.213978 8.051075 1.531041 7.729510 0.000000 6.608837 3.868646 3.969048 2.442660 2.665536 2.063852 2.112487 1.105334 2.165618 2.606666 3.466555 4.018096 4.625996 4.818156 2.519932 2.662857 4.879323 5.036823 5.272681 5.780857 0.000000 7.211479 2.385900 4.302337 3.235329 3.596282 1.020461 2.618071 2.174732 3.059132 4.258591 3.329698 5.352559 4.642160 5.486717 2.077004 3.306092 3.873218 5.411842 4.604487 5.454220 2.961269 0.000000 6.427405 5.361264 2.358582 5.008344 3.227555 3.138350 1.020560 2.162855 2.564998 3.744041 2.699132 4.704409 3.914067 4.747134 4.435746 2.069334 6.758199 3.848205 7.263612 4.639675 2.928843 3.175811 0.000000 4.966633 5.198074 5.837044 3.308663 4.910695 3.688977 3.862536 2.739101 2.175100 1.095226 3.435262 2.172672 3.925099 3.419376 3.851399 4.742128 5.968117 7.016686 6.660170 7.950340 2.334637 4.589889 4.228745 0.000000 4.955226 4.986658 4.665990 5.067816 5.119738 3.126560 2.872117 2.795640 2.191031 3.442728 1.097358 3.925869 2.162738 3.414971 4.328856 4.190553 6.392878 6.129217 7.359869 6.603176 3.853766 2.931654 2.447732 4.350974 0.000000 2.923969 7.010583 7.679846 5.415987 7.232939 5.596567 5.694435 4.731261 3.452236 2.185419 3.922318 1.093495 3.449298 2.176486 5.844968 6.813391 7.749800 8.996006 8.713735 9.994536 4.700598 6.304845 5.676208 2.512669 5.019197 0.000000 2.919040 6.854395 6.816796 6.634889 7.363228 5.237812 5.062622 4.755387 3.456145 3.923615 2.185539 3.448501 1.093677 2.177504 6.166903 6.427778 8.081677 8.306148 9.256953 8.945401 5.602672 5.218552 4.495306 5.018677 2.499109 4.346252 0.000000 9.650395 2.051699 8.188994 3.776542 6.574784 4.303148 6.649039 5.681017 6.358507 6.883919 6.854503 7.805120 7.781824 8.200949 3.278489 6.990086 1.102116 8.926835 2.197990 8.644900 5.787675 4.324252 7.394199 6.811307 6.762853 8.401471 8.364586 0.000000 8.806678 2.119252 7.913719 2.453406 6.080745 3.888902 6.181939 4.979555 5.565051 5.771386 6.346715 6.704346 7.212141 7.354273 2.564764 6.575870 1.104420 8.712518 2.188228 8.723886 4.815226 4.331214 6.990049 5.495206 6.532573 7.144676 7.971381 1.808709 0.000000 10.406140 7.057951 2.119682 6.623470 2.468025 5.565665 3.890990 4.975393 6.187350 6.972239 6.860930 8.213244 8.114721 8.697588 6.311287 2.567172 8.078337 1.104304 7.722923 2.188219 4.840643 5.684419 4.285661 6.810385 6.622880 8.932318 8.773784 8.888429 8.516086 0.000000 10.442637 8.058186 2.051448 7.821933 3.783745 6.345203 4.296778 5.663139 6.625618 7.539736 6.970455 8.616721 8.115103 8.850187 7.348766 3.279776 9.251353 1.101881 9.076136 2.197339 5.811903 6.272711 4.273027 7.605394 6.584009 9.413371 8.592090 9.961747 9.729288 1.808498 0.000000 11.228241 3.444433 8.606575 4.156619 6.537540 5.394499 7.417074 6.530502 7.513716 7.857713 8.362626 8.966211 9.417227 9.671793 4.181255 7.354793 2.171222 9.014377 1.106235 8.731561 6.234922 5.668993 8.345061 7.445157 8.374652 9.421490 10.170286 2.542132 2.549219 8.697298 10.107000 0.000000 10.252847 2.793952 7.023508 2.884461 4.849212 4.145060 5.895575 5.074600 6.205338 6.563154 7.198939 7.798331 8.345761 8.589475 3.014049 5.736000 2.179419 7.428000 1.102899 7.318678 4.649697 4.587190 6.872592 6.080231 7.258507 8.285039 9.180187 3.109192 2.513053 7.041989 8.507767 1.789918 0.000000 10.977292 2.728615 7.282820 4.049244 5.402682 4.506425 6.343424 5.731435 6.901588 7.539605 7.629701 8.747601 8.827274 9.311336 3.617080 6.157899 2.184194 7.624107 1.103759 7.169669 5.615362 4.551909 7.245444 7.269463 7.444155 9.377409 9.510065 2.551522 3.106424 7.432058 8.719468 1.791275 1.795184 0.000000 12.114127 7.842214 3.444828 8.123155 4.160514 6.742898 5.412429 6.586502 7.859881 8.900310 8.250735 10.132347 9.558940 10.403409 7.512113 4.188991 8.854838 2.170210 8.386151 1.106051 6.712567 6.498323 5.691553 8.885295 7.704687 10.976740 10.029675 9.452557 9.550594 2.551814 2.536706 9.332581 7.948075 7.774144 0.000000 10.966428 7.143950 2.727218 7.671287 4.034597 5.886037 4.519885 5.788874 6.911234 8.111149 7.041967 9.244348 8.311229 9.308445 6.867904 3.617930 8.344896 2.184243 8.168428 1.103862 6.197385 5.450862 4.605224 8.302601 6.347300 10.185052 8.651413 8.834156 9.061276 3.106319 2.553371 9.196838 7.875801 7.562351 1.790100 0.000000 10.971866 6.062939 2.802826 6.497634 2.876193 5.100443 4.182375 5.168425 6.538849 7.626367 6.983438 8.908245 8.357477 9.205561 5.806704 3.027850 7.087250 2.180276 6.691759 1.102943 5.339425 4.834453 4.657988 7.616755 6.442198 9.777486 8.879553 7.672028 7.805001 2.509934 3.109247 7.676369 6.316349 6.095277 1.788627 1.797549 0.000000 0.3052587 0.1594586 0.1125911 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= 225 225 227 227 228 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10510 LenP2D= 32634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.91D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 227 227 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1374.36583438346 -1374.27417028713 0.091664096332 -1374.65889456035 -0.384724273219 -1374.61379957460 0.045094985747 -1374.77580470113 -0.162005126523 -1374.82936545847 -0.053560757340 -1374.83000256458 -0.000637106114 -1374.83019663344 -0.000194068863 -1374.83020838479 -0.000011751351 -1374.83043552163 -0.000227136832 -1374.83043683027 -0.000001308646 -1374.83043651904 0.000000311229 -1374.83043734553 -0.000000826487 -1374.83043738660 -0.000000041070 -1374.83043738845 -0.000000001850 -1374.83043738851 -0.000000000059 -1374.83043738856 -0.000000000045 -1374.83043738862 -0.000000000064 -1374.83043739 18 1.370150643290e+03 -6.528600486733e+03 2.134944372550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98322600e-01 8.76061272e-02 -1.30447461e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036116797 0.029160612 0.001959577 0.001884479 0.004155249 -0.016061239 0.004984202 0.009966977 -0.012514435 -0.006806214 -0.010992053 0.064649304 -0.013166414 -0.039340312 0.051509997 -0.008330268 -0.003381730 0.020214246 -0.000489459 -0.012475265 0.012824757 -0.005832117 -0.002173086 -0.005114274 -0.010141767 -0.008320504 0.011312058 -0.001769147 -0.001355288 0.004654221 -0.002421888 -0.001305153 -0.003660354 0.001368603 0.000583162 0.007369792 -0.000274914 0.000441684 -0.008055451 -0.017617500 -0.014129688 -0.000032809 0.009737800 0.027862410 -0.057303227 0.030090350 0.036701618 -0.044415925 0.007102433 -0.001907626 -0.007547304 -0.001568498 0.010174051 -0.002978225 -0.009792944 -0.002309579 0.007616610 -0.003303027 -0.011936178 0.001322395 0.004582725 0.004514375 -0.021293417 0.000406090 -0.002157893 -0.002176547 -0.002005258 0.002757144 0.000277898 -0.001279604 -0.001111963 0.001000496 -0.001083562 -0.001170943 -0.005530389 0.001597521 0.001180465 0.001449441 0.001644498 0.001428978 -0.001708430 -0.000566951 -0.006390726 0.005406059 -0.000580930 -0.003181138 0.000356750 -0.003185359 -0.000572149 -0.000179445 -0.006607705 -0.003232284 0.004217681 0.001298616 -0.006436036 0.000179515 0.001912547 0.000216183 0.000817376 -0.000734240 0.000363271 -0.005726372 -0.006190763 0.001230112 0.000577058 0.000710383 0.002245837 -0.005261638 0.000311487 0.000897465 0.001844248 0.064649304 0.014426671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1374.85031892237 -1374.85035503281 -0.000036110443 -1374.85051529919 -0.000160266380 -1374.85050998515 0.000005314041 -1374.85051783967 -0.000007854519 -1374.85051776711 0.000000072563 -1374.85051800181 -0.000000234706 -1374.85051801135 -0.000000009533 -1374.85051801151 -0.000000000168 -1374.85051801158 -0.000000000061 -1374.85051801157 0.000000000001 -1374.85051801 11 1.369267437272e+03 -6.489754941088e+03 2.116059546162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V V -100.709799 -18.802421 -18.793387 -18.751627 -18.741863 -14.041561 -14.029635 -10.050335 -10.041190 -9.998755 -9.978859 -9.957943 -9.950023 -9.938041 -9.934379 -9.934060 -9.931532 -9.928641 -9.894241 -9.885735 -9.188810 -7.014580 -7.000866 -7.000469 -1.010676 -1.000922 -0.930966 -0.920934 -0.888180 -0.834001 -0.820168 -0.773997 -0.715156 -0.703351 -0.693256 -0.686535 -0.641415 -0.594499 -0.584576 -0.574253 -0.551343 -0.544118 -0.535296 -0.501497 -0.487323 -0.471683 -0.457675 -0.445458 -0.433117 -0.424299 -0.415944 -0.407837 -0.403952 -0.401212 -0.398073 -0.389676 -0.385541 -0.375001 -0.362423 -0.357784 -0.354565 -0.346613 -0.341254 -0.335623 -0.329658 -0.328516 -0.320735 -0.300142 -0.298185 -0.290155 -0.275462 -0.253017 -0.251794 -0.245424 -0.242542 -0.239184 -0.232209 -0.224629 -0.217020 -0.065275 -0.060526 -0.022312 -0.014709 -0.002568 0.044123 0.054104 0.065769 0.069887 0.078160 0.087552 0.090721 0.099036 0.103342 0.109527 0.113435 0.131098 0.135603 0.142395 0.145814 0.150866 0.154228 0.158298 0.164162 0.167593 0.170546 0.173833 0.180435 0.191240 0.195208 0.197398 0.201945 0.207104 0.211780 0.233953 0.245841 0.252433 0.256504 0.258123 0.260472 0.268524 0.274974 0.282906 0.284361 0.288523 0.293060 0.302995 0.306819 0.312150 0.315141 0.318871 0.323811 0.330013 0.341817 0.347203 0.347671 0.353219 0.356373 0.374589 0.382109 0.384834 0.394616 0.400151 0.403860 0.410876 0.420724 0.422359 0.437412 0.457525 0.463241 0.471722 0.487173 0.492106 0.506970 0.520180 0.537653 0.550216 0.580485 0.591718 0.597505 0.609115 0.614964 0.622585 0.645290 0.658746 0.679546 0.688942 0.702547 0.715438 0.724273 0.741688 0.756883 0.780329 0.785123 0.788837 0.798045 0.801171 0.824516 0.835140 0.835583 0.856484 0.866983 0.878539 0.895000 0.907326 0.912793 0.920930 0.930582 0.939972 0.963395 0.966025 0.991677 1.026575 1.030438 1.035225 1.059444 1.074146 1.076752 1.084639 1.088708 1.098754 1.111872 1.124315 1.150477 1.178206 1.192155 1.193290 1.216254 1.251290 1.275418 1.325150 1.386800 1.430033 1.439716 1.544041 1.666373 1.700564 1.711201 1.724661 5.868305 5.899329 5.903528 8.798733 22.283288 22.358620 22.387634 22.486337 22.494607 22.499905 22.551081 22.597947 22.611783 22.620090 22.635617 22.678056 22.758201 31.487346 31.497863 41.512233 41.522035 41.536128 41.548440 217.700008 137.016891 29.116381 29.116381 29.117477 29.117690 22.045018 22.044494 15.959181 15.959075 15.959577 15.956639 15.959892 15.959891 15.954493 15.954489 15.954900 15.954658 15.954570 15.956864 15.956847 21.398091 20.479068 20.497515 20.497612 2.403886 2.409010 2.741882 2.738616 2.018641 2.121783 1.865480 2.258770 1.775801 1.612001 1.623965 1.720975 1.856836 1.643736 1.504935 1.609173 1.563310 1.571835 1.576270 1.509423 1.526951 1.560667 1.580301 1.457573 1.515676 1.388536 1.394322 1.413923 1.410149 1.581325 1.425718 1.707172 2.000748 1.760181 1.251177 1.428235 1.504629 1.330663 1.537429 1.444531 1.415116 1.456351 1.458427 1.708075 1.786885 1.746946 2.383037 2.036404 1.459569 2.058549 2.247314 2.017019 2.309485 2.279438 2.037175 1.463757 1.556507 2.618283 2.425750 2.419848 2.238748 1.992827 1.678321 1.480077 1.795096 1.303246 1.462197 1.220233 1.220904 1.122258 1.270297 1.931096 1.379385 1.778611 1.441841 1.551096 0.933682 1.461339 0.923619 1.257273 1.508972 1.259977 1.723753 1.522860 1.230477 1.525015 1.282803 1.625321 1.467514 1.684385 1.293450 1.381987 1.523727 1.339293 1.533379 1.292690 1.618164 1.523103 1.436816 1.643782 1.769691 1.596602 1.627559 1.995583 1.698341 1.915204 1.533559 1.969822 1.608888 1.788732 2.278132 1.816425 2.014948 1.672659 1.909687 2.017944 2.085068 1.933004 1.986680 2.206483 2.139497 2.321786 2.106328 2.027433 2.178893 1.930686 2.450151 2.512320 2.620459 2.115635 2.704233 2.667795 2.247334 2.362159 3.131762 2.582434 2.333155 2.689205 2.295215 2.289052 3.009269 2.558755 2.545321 2.756883 2.733656 2.443891 2.643793 2.756706 2.644806 2.672916 2.767806 2.713795 2.592693 2.789771 2.612289 2.706885 2.763904 2.758882 2.895151 2.927385 2.842871 2.914160 2.897985 3.011016 3.064787 2.945046 2.791153 2.916921 2.872135 2.868108 2.937486 3.091026 2.759888 2.545579 2.636143 2.579039 2.692844 2.700929 2.601776 2.734173 3.055146 3.016726 2.983885 2.900082 3.050554 2.803696 2.941948 3.736377 3.152649 3.601009 5.086783 5.147669 5.218875 5.246682 16.519039 16.515185 16.580637 34.858842 57.405667 57.396569 57.395025 57.406770 57.407624 57.407680 57.408041 57.405230 57.380697 57.380717 57.386550 57.396900 57.383395 80.073524 80.074205 105.847041 105.847146 105.844322 105.844789 561.917584 1.369267437272D+03 PT6310.800S Sat Mar 3 16:42:29 2018 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 35 36 37 Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.005382 -0.293405 -0.293617 -0.245555 -0.239438 -0.367157 -0.388378 -0.361269 0.639092 -0.443531 -0.374745 -0.207644 -0.228433 -0.152298 0.302077 0.293588 -0.253876 -0.254835 -0.686762 -0.686796 0.285348 0.319753 0.336028 0.250736 0.231612 0.258860 0.256334 0.215224 0.227113 0.227951 0.216840 0.218600 0.267926 0.225358 0.220472 0.225213 0.264996 0.00000 -14.04156 -14.02963 -10.05033 -10.04119 -9.99876 -9.97886 -9.95794 -9.95002 -9.93804 -9.93438 -9.93406 -9.93153 -9.92864 -9.89424 -9.88574 -9.18881 -7.01458 -7.00087 -7.00047 -1.01068 -1.00092 -0.93097 -0.92093 -0.88818 -0.83400 -0.82017 -0.77400 -0.71516 -0.70335 -0.69326 -0.68654 -0.64141 -0.59450 -0.58458 -0.57425 -0.55134 -0.54412 -0.53530 -0.50150 -0.48732 -0.47168 -0.45768 -0.44546 -0.43312 -0.42430 -0.41594 -0.40784 -0.40395 -0.40121 -0.39807 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-0.08946 -0.10520 -0.05572 -0.01379 0.01548 -0.05042 -0.43668 -0.87662 -1.20006 0.26884 -0.39742 -0.15326 1.97926 -0.25225 0.00314 0.08520 0.10050 -0.31720 -0.10396 0.05561 -0.23183 -0.21828 -0.21893 -0.23249 -0.18225 0.22884 0.38771 -0.18095 0.27959 0.01780 0.00270 -0.00056 0.00416 -0.00673 -0.02791 -0.01877 -0.01785 -0.07488 0.01801 -0.01102 0.00104 0.00319 -0.14540 0.00355 0.01014 -0.00096 -0.00071 -0.04371 -0.00418 0.02446 0.00152 0.02602 -0.01008 -0.00130 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22402 0.97461 1.01038 1.08840 0.92803 1.78835 1.79586 1.80331 0.22857 0.22818 0.22726 0.73847 0.83203 0.93053 0.69409 0.84537 0.96910 1.13238 0.85934 0.94830 0.89095 1.27715 0.98358 1.16033 0.47573 0.19186 0.38317 1.13238 0.85934 0.94808 0.89205 0.98847 1.17880 1.25310 0.19951 0.39225 0.46029 1.13251 0.85920 0.97155 0.85657 1.08129 1.27384 1.03009 0.40491 0.44197 0.24399 1.13252 0.85918 0.97429 0.85341 1.27018 1.05467 1.05817 0.41897 0.28621 0.35754 1.15911 0.83116 0.82324 0.69324 1.18783 0.95597 0.98386 0.45600 0.10181 0.15786 1.15911 0.83119 0.81864 0.72042 0.93983 1.03409 1.15409 0.11143 0.23771 0.42497 1.17435 0.81404 0.73036 0.68746 0.83401 0.81198 0.93343 0.05260 0.01785 0.20959 1.17438 0.81396 0.75524 0.38468 0.86697 0.81471 0.90967 -0.05988 0.07228 -0.27680 1.17440 0.81402 0.75507 0.56555 0.86489 0.82027 0.92491 0.12705 0.18632 0.18525 1.17437 0.81403 0.75022 0.55487 0.87277 0.82242 0.92170 0.17043 0.16395 0.14960 1.17438 0.81408 0.75379 0.52781 0.88151 0.81703 0.91782 0.11921 0.12031 0.08066 1.17438 0.81408 0.75332 0.52292 0.86718 0.83347 0.91571 0.06130 0.18536 0.08666 1.17452 0.81398 0.75201 0.64709 0.77502 0.80737 0.94657 0.04379 0.14239 0.00519 1.17451 0.81434 0.80202 0.12562 0.79132 0.83630 0.84410 0.14307 0.05939 0.08763 1.17452 0.81436 0.80150 0.13752 0.84804 0.82521 0.79557 0.07714 0.09818 0.14184 1.17445 0.81420 0.75096 0.60259 0.92111 0.69865 0.95133 0.12365 0.05283 0.16618 1.17445 0.81420 0.75113 0.60294 0.66367 0.95566 0.95178 0.05169 0.15832 0.13154 1.17423 0.81440 0.72822 0.67207 0.88104 0.90815 0.92843 0.14412 0.18944 0.22048 1.17423 0.81440 0.72812 0.67223 0.91582 0.91118 0.89079 0.20319 0.19266 0.15985 0.50629 0.19489 0.48845 0.18550 0.48780 0.16332 0.51243 0.22986 0.51517 0.23857 0.51090 0.22956 0.51137 0.23187 0.51646 0.26584 0.51032 0.25412 0.51037 0.25251 0.51618 0.26232 0.50727 0.28074 0.50758 0.23785 0.50879 0.26688 0.50702 0.27596 0.50879 0.26742 0.50795 0.24119 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 35 36 37 Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.050369 -0.302777 -0.304279 -0.295921 -0.265140 -0.350077 -0.431477 -0.265662 0.544784 -0.417721 -0.394343 -0.206597 -0.214363 -0.107934 0.321714 0.286109 -0.255964 -0.255370 -0.660587 -0.662468 0.298823 0.326052 0.348873 0.257708 0.246260 0.259548 0.256760 0.217704 0.235556 0.237115 0.221496 0.211984 0.254563 0.224328 0.217021 0.223787 0.250863 0.00000 -7.15821110e-01 3.11487598e-01 -1.07708686e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8194 0.7917 -2.7377 3.3811 -122.6739 -119.7838 -120.3933 -9.6006 3.3355 2.0090 -1.7236 1.1665 0.5571 -9.6006 3.3355 2.0090 -236.3367 -186.8110 9.3974 -46.8684 -32.9274 -6.2464 -19.9093 -6.0287 -16.5494 -3.5105 -6176.6052 -4626.9203 -600.1517 -1105.0729 -252.8591 -990.8919 -88.1140 -312.3893 -69.8839 -1996.1355 -1146.6557 -937.4625 -16.7007 -154.9479 -228.9378 0 -1374.850518 5.759E-9 8.439E-6 -1.281451,0.8672916,0.4141594,-7.1378019,2.4798273,1.4936558 C01 [X(C13H17Cl1N2O4)] -0.7158211 0.3114876 -1.0770869 @ 0.000021157 0.000016464 0.000000186 0.000000773 0.000015965 0.000006414 0.000009936 -0.000005859 0.000019891 -0.000000756 0.000002397 -0.000023822 0.000002733 -0.000002516 0.000001895 0.000007015 0.000010181 -0.000015594 -0.000008963 0.000008662 -0.000003809 0.000001733 -0.000006707 0.000006877 0.000003245 0.000003698 0.000005044 -0.000007610 -0.000004374 -0.000002861 -0.000005533 0.000000505 -0.000002363 0.000015568 0.000009060 0.000002429 0.000010025 0.000008224 -0.000003722 -0.000039908 -0.000026703 0.000002469 0.000000757 -0.000029447 0.000018325 -0.000008779 0.000009853 -0.000010481 0.000011167 -0.000001086 -0.000005652 -0.000005998 -0.000003644 -0.000004150 -0.000007294 -0.000004122 0.000006131 -0.000000933 0.000005398 0.000007887 0.000000279 0.000000541 0.000001118 0.000000212 -0.000001421 0.000001646 0.000002293 -0.000000723 0.000001020 -0.000000662 -0.000001094 -0.000000363 -0.000000964 0.000000291 0.000002126 -0.000001282 -0.000001369 -0.000001063 -0.000001144 0.000001166 0.000002526 -0.000003467 0.000002852 -0.000003062 -0.000002027 0.000001496 -0.000001140 0.000002040 -0.000000785 0.000001310 -0.000000330 -0.000001886 0.000002105 0.000001041 -0.000001449 -0.000005981 0.000004137 0.000000458 -0.000004806 0.000002825 0.000000898 -0.000003125 -0.000000179 -0.000002135 -0.000000343 0.000000085 -0.000000370 0.000002113 -0.000001191 -0.000002423 0.000000826 283.6030999999998 AuxInfo=1/0/N:19,20,17,18,10,11,12,13,9,14,8,15,16,1,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:37ClOOO1O1NNCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s9;s9;s10;s11;s1s12s13;s2s4s6;s3s5s7;s2;s3;s17;s18;s8;s6;s7;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000266690 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H17ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.6030999999998 0 1 AuxInfo=1/0/N:19,20,17,18,10,11,12,13,9,14,8,15,16,1,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:37ClOOO1O1NNCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s9;s9;s10;s11;s1s12s13;s2s4s6;s3s5s7;s2;s3;s17;s18;s8;s6;s7;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20492.inp" -scrdir="/scratch/" chk=000266690-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 000266690 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000143 0.000039 0.104181 0.028466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.887459e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.5773821020 242 560 242 79 79 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 37 37 37 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 0 0 0 283.6030999999998 AuxInfo=1/0/N:19,20,17,18,10,11,12,13,9,14,8,15,16,1,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:37ClOOO1O1NNCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s9;s9;s10;s11;s1s12s13;s2s4s6;s3s5s7;s2;s3;s17;s18;s8;s6;s7;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.324113 0.000000 8.719180 6.210535 0.000000 7.416113 2.365510 5.987346 0.000000 8.897128 4.699663 2.364634 4.174776 0.000000 6.866194 2.272086 4.348392 2.343743 3.273083 0.000000 6.826592 4.597949 2.269441 4.159197 2.352466 2.411181 0.000000 6.168838 3.673374 3.664802 2.871876 2.895536 1.477607 1.465842 0.000000 4.637488 4.509042 4.663031 3.587329 4.338810 2.503033 2.454685 1.531548 0.000000 4.106868 5.211806 5.688318 3.731626 5.129982 3.514050 3.591694 2.546750 1.414070 0.000000 4.104115 5.090235 5.035550 4.706772 5.234364 3.185972 3.015416 2.571654 1.418617 2.441960 0.000000 2.794034 6.290214 6.814152 4.920381 6.495733 4.722616 4.772795 3.854844 2.458924 1.413142 2.828874 0.000000 2.792588 6.190985 6.271543 5.702597 6.576921 4.482386 4.349730 3.870528 2.461154 2.829996 1.411358 2.461657 0.000000 1.823336 6.700451 7.040378 5.769667 7.092995 5.092766 5.052157 4.345515 2.814155 2.426279 2.425799 1.407179 1.409241 0.000000 7.425726 1.404960 5.441236 1.259749 3.863891 1.377066 3.619480 2.481258 3.360682 3.956261 4.219015 5.146590 5.354161 5.723594 0.000000 8.150679 4.992937 1.406119 4.594850 1.255005 3.140311 1.385292 2.486654 3.738111 4.713499 4.400648 5.976213 5.727970 6.378478 4.118855 0.000000 9.259113 1.491514 7.488207 2.786131 5.712707 3.641643 5.937984 4.920087 5.703173 6.158113 6.389602 7.183086 7.386440 7.723984 2.447638 6.217634 0.000000 10.174751 7.057041 1.492221 6.884661 2.790833 5.468394 3.644724 4.925854 6.057951 7.006959 6.513706 8.185193 7.760095 8.493408 6.393295 2.450562 8.208434 0.000000 10.459340 2.490605 7.531458 3.358696 5.519819 4.348632 6.339926 5.507347 6.558506 7.013320 7.391070 8.177193 8.507561 8.839950 3.208098 6.286275 1.531051 7.988421 0.000000 11.063356 6.945787 2.492360 7.245675 3.353310 5.723229 4.367191 5.563957 6.812297 7.902124 7.163068 9.118812 8.478079 9.349147 6.577667 3.213977 8.051074 1.531041 7.729510 0.000000 6.608837 3.868646 3.969048 2.442659 2.665536 2.063852 2.112488 1.105334 2.165618 2.606666 3.466555 4.018096 4.625996 4.818156 2.519932 2.662858 4.879324 5.036824 5.272681 5.780857 0.000000 7.211480 2.385900 4.302337 3.235329 3.596282 1.020461 2.618072 2.174732 3.059131 4.258591 3.329698 5.352559 4.642160 5.486717 2.077004 3.306093 3.873219 5.411842 4.604488 5.454220 2.961270 0.000000 6.427405 5.361265 2.358582 5.008344 3.227555 3.138351 1.020560 2.162855 2.564998 3.744041 2.699132 4.704409 3.914067 4.747134 4.435746 2.069334 6.758200 3.848205 7.263613 4.639675 2.928843 3.175811 0.000000 4.966633 5.198074 5.837044 3.308663 4.910694 3.688977 3.862537 2.739102 2.175101 1.095226 3.435262 2.172672 3.925100 3.419376 3.851399 4.742128 5.968117 7.016686 6.660170 7.950340 2.334637 4.589889 4.228746 0.000000 4.955226 4.986658 4.665991 5.067816 5.119738 3.126559 2.872117 2.795640 2.191031 3.442728 1.097358 3.925869 2.162738 3.414971 4.328856 4.190552 6.392879 6.129217 7.359870 6.603176 3.853766 2.931654 2.447732 4.350974 0.000000 2.923969 7.010583 7.679845 5.415987 7.232938 5.596566 5.694435 4.731261 3.452236 2.185418 3.922317 1.093495 3.449298 2.176486 5.844968 6.813391 7.749800 8.996006 8.713736 9.994536 4.700598 6.304844 5.676207 2.512669 5.019197 0.000000 2.919041 6.854395 6.816797 6.634889 7.363228 5.237812 5.062622 4.755387 3.456145 3.923615 2.185539 3.448502 1.093677 2.177504 6.166904 6.427778 8.081678 8.306149 9.256954 8.945402 5.602672 5.218552 4.495307 5.018678 2.499110 4.346251 0.000000 9.650395 2.051699 8.188994 3.776543 6.574784 4.303148 6.649040 5.681018 6.358507 6.883919 6.854503 7.805120 7.781824 8.200949 3.278489 6.990086 1.102115 8.926835 2.197990 8.644899 5.787675 4.324252 7.394199 6.811307 6.762853 8.401471 8.364586 0.000000 8.806678 2.119252 7.913719 2.453407 6.080746 3.888902 6.181940 4.979556 5.565051 5.771386 6.346715 6.704345 7.212141 7.354273 2.564764 6.575870 1.104420 8.712519 2.188228 8.723886 4.815226 4.331214 6.990050 5.495206 6.532573 7.144676 7.971382 1.808709 0.000000 10.406140 7.057951 2.119682 6.623470 2.468025 5.565666 3.890990 4.975393 6.187350 6.972239 6.860930 8.213244 8.114721 8.697588 6.311287 2.567171 8.078337 1.104305 7.722923 2.188219 4.840643 5.684420 4.285661 6.810385 6.622880 8.932317 8.773784 8.888429 8.516087 0.000000 10.442637 8.058187 2.051447 7.821932 3.783744 6.345203 4.296778 5.663139 6.625618 7.539736 6.970455 8.616722 8.115103 8.850187 7.348766 3.279775 9.251353 1.101881 9.076137 2.197340 5.811903 6.272711 4.273027 7.605393 6.584009 9.413371 8.592090 9.961746 9.729288 1.808498 0.000000 11.228242 3.444433 8.606574 4.156619 6.537541 5.394499 7.417075 6.530502 7.513716 7.857712 8.362626 8.966211 9.417227 9.671794 4.181255 7.354793 2.171222 9.014377 1.106235 8.731560 6.234922 5.668993 8.345061 7.445157 8.374652 9.421490 10.170286 2.542132 2.549219 8.697298 10.107000 0.000000 10.252847 2.793952 7.023508 2.884461 4.849213 4.145060 5.895575 5.074600 6.205337 6.563154 7.198939 7.798331 8.345760 8.589475 3.014048 5.736001 2.179418 7.428000 1.102899 7.318678 4.649697 4.587190 6.872592 6.080231 7.258507 8.285039 9.180187 3.109191 2.513053 7.041989 8.507767 1.789918 0.000000 10.977292 2.728615 7.282819 4.049243 5.402682 4.506425 6.343424 5.731435 6.901588 7.539605 7.629701 8.747601 8.827274 9.311336 3.617079 6.157899 2.184194 7.624107 1.103759 7.169668 5.615362 4.551909 7.245444 7.269462 7.444155 9.377408 9.510065 2.551523 3.106425 7.432058 8.719468 1.791275 1.795183 0.000000 12.114128 7.842214 3.444827 8.123155 4.160514 6.742899 5.412429 6.586502 7.859880 8.900310 8.250735 10.132347 9.558940 10.403408 7.512112 4.188991 8.854838 2.170209 8.386151 1.106050 6.712566 6.498323 5.691553 8.885294 7.704687 10.976739 10.029675 9.452557 9.550594 2.551814 2.536706 9.332581 7.948076 7.774144 0.000000 10.966428 7.143950 2.727217 7.671286 4.034597 5.886037 4.519884 5.788874 6.911234 8.111148 7.041967 9.244348 8.311229 9.308445 6.867903 3.617929 8.344896 2.184242 8.168428 1.103862 6.197385 5.450862 4.605224 8.302601 6.347299 10.185052 8.651413 8.834156 9.061276 3.106319 2.553371 9.196838 7.875801 7.562351 1.790100 0.000000 10.971867 6.062939 2.802826 6.497634 2.876194 5.100444 4.182375 5.168425 6.538849 7.626367 6.983439 8.908245 8.357478 9.205561 5.806704 3.027850 7.087251 2.180276 6.691759 1.102943 5.339425 4.834453 4.657989 7.616755 6.442199 9.777486 8.879554 7.672028 7.805001 2.509934 3.109247 7.676369 6.316350 6.095277 1.788626 1.797549 0.000000 C13H17ClN2O4 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 0 0 0 283.6030999999998 AuxInfo=1/0/N:19,20,17,18,10,11,12,13,9,14,8,15,16,1,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1,18.1/rA:37ClOOO1O1NNCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s8;s9;s9;s10;s11;s1s12s13;s2s4s6;s3s5s7;s2;s3;s17;s18;s8;s6;s7;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3052586 0.1594586 0.1125910 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= 12561 NPrTT= 63305 LenC2= 10510 LenP2D= 32634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.91D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 227 228 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1374.39604693389 -1374.20751900722 0.188527926670 -1374.65991136006 -0.452392352842 -1374.64170433684 0.018207023220 -1374.78935134227 -0.147647005435 -1374.84897376057 -0.059622418299 -1374.85011413892 -0.001140378343 -1374.85040709084 -0.000292951924 -1374.85043852961 -0.000031438770 -1374.85044352948 -0.000004999865 -1374.85050036666 -0.000056837182 -1374.85050034793 0.000000018731 -1374.85050053945 -0.000000191522 -1374.85050236823 -0.000001828780 -1374.85050243585 -0.000000067621 -1374.85050243665 -0.000000000802 -1374.85050243674 -0.000000000085 -1374.85050243677 -0.000000000036 -1374.85050243676 0.000000000013 -1374.85050244 19 1.369267507638e+03 -6.489754843194e+03 2.116059451017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.28D+02 6.22D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 9.67D+01 2.43D+00. 111 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.60D-01 1.03D-01. 111 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.63D-04 3.55D-03. 80 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.32D-08 2.19D-05. 9 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 8.32D-12 3.71D-07. 1 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.62D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.478 4.722 161.127 0.659 14.620 142.233 363.885 14.952 238.527 5.964 54.761 294.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3457.900S Sat Mar 3 16:57:09 2018 -100.70980 -18.80242 -18.79338 -18.75163 -18.74186 -14.04156 -14.02962 -10.05034 -10.04120 -9.99875 -9.97886 -9.95794 -9.95003 -9.93804 -9.93438 -9.93406 -9.93153 -9.92864 -9.89424 -9.88574 -9.18881 -7.01458 -7.00087 -7.00047 -1.01068 -1.00092 -0.93097 -0.92093 -0.88818 -0.83400 -0.82016 -0.77399 -0.71516 -0.70335 -0.69326 -0.68654 -0.64142 -0.59450 -0.58458 -0.57425 -0.55134 -0.54412 -0.53530 -0.50150 -0.48732 -0.47168 -0.45767 -0.44546 -0.43312 -0.42430 -0.41595 -0.40784 -0.40395 -0.40122 -0.39807 -0.38968 -0.38554 -0.37500 -0.36243 -0.35779 -0.35457 -0.34661 -0.34126 -0.33563 -0.32966 -0.32852 -0.32074 -0.30014 -0.29819 -0.29015 -0.27546 -0.25302 -0.25180 -0.24542 -0.24254 -0.23918 -0.23221 -0.22463 -0.21702 -0.06527 -0.06053 -0.02231 -0.01472 -0.00257 0.04412 0.05410 0.06577 0.06989 0.07816 0.08755 0.09071 0.09903 0.10334 0.10954 0.11344 0.13111 0.13560 0.14240 0.14581 0.15086 0.15424 0.15830 0.16411 0.16760 0.17056 0.17382 0.18042 0.19124 0.19520 0.19739 0.20194 0.20709 0.21177 0.23389 0.24579 0.25240 0.25651 0.25809 0.26048 0.26852 0.27496 0.28290 0.28431 0.28852 0.29307 0.30298 0.30683 0.31215 0.31515 0.31888 0.32380 0.32998 0.34182 0.34723 0.34767 0.35324 0.35638 0.37458 0.38213 0.38478 0.39460 0.40014 0.40385 0.41089 0.42072 0.42236 0.43745 0.45752 0.46320 0.47173 0.48716 0.49212 0.50699 0.52019 0.53766 0.55022 0.58049 0.59172 0.59752 0.60911 0.61496 0.62258 0.64532 0.65874 0.67955 0.68897 0.70252 0.71544 0.72426 0.74169 0.75689 0.78034 0.78510 0.78884 0.79804 0.80116 0.82451 0.83515 0.83554 0.85647 0.86696 0.87855 0.89500 0.90733 0.91279 0.92092 0.93057 0.93997 0.96339 0.96595 0.99167 1.02656 1.03043 1.03520 1.05944 1.07412 1.07674 1.08464 1.08870 1.09873 1.11187 1.12431 1.15047 1.17822 1.19214 1.19330 1.21624 1.25129 1.27541 1.32517 1.38681 1.42998 1.43971 1.54404 1.66635 1.70056 1.71120 1.72465 5.86834 5.89937 5.90353 8.79873 22.28329 22.35861 22.38763 22.48634 22.49460 22.49990 22.55108 22.59794 22.61178 22.62008 22.63562 22.67805 22.75820 31.48735 31.49787 41.51223 41.52204 41.53612 41.54844 217.70001 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 35 36 37 Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.050385 -0.302777 -0.304274 -0.295839 -0.265109 -0.349791 -0.431596 -0.265490 0.544685 -0.417772 -0.394171 -0.206664 -0.214345 -0.107886 0.321388 0.286113 -0.255998 -0.255317 -0.660724 -0.662424 0.298808 0.326009 0.348848 0.257698 0.246230 0.259557 0.256747 0.217718 0.235557 0.237098 0.221482 0.212029 0.254609 0.224373 0.217015 0.223767 0.250834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O N N C C C C C C C C C C C C C -0.050385 -0.302777 -0.304274 -0.295839 -0.265109 -0.023782 -0.082748 0.033318 0.544685 -0.160074 -0.147942 0.052893 0.042402 -0.107886 0.321388 0.286113 0.197276 0.203262 0.030286 0.029192 0.00000 5.47276316e-01 -7.02598563e-01 -9.88114667e-01 2.37477664e+02 4.72169259e+00 1.61127027e+02 6.59172402e-01 1.46204827e+01 1.42233308e+02 -6.8818 -3.8736 -0.0013 0.0008 0.0015 2.1198 8.0663 11.7670 29.9164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7757 11.6571 29.8884 33.2580 41.9466 50.1678 65.8805 73.1142 87.4014 90.2255 114.4648 161.4456 166.9585 208.0292 210.6337 229.3477 237.2823 276.5116 304.4334 309.6415 323.2079 330.5495 398.7265 405.8526 415.6735 437.8496 486.8117 502.1312 532.8681 561.5781 570.7728 626.4794 632.4165 666.0975 685.1675 703.2919 709.6771 726.3274 784.3412 802.6795 809.2634 827.0543 834.2519 836.6960 864.9777 948.3099 958.7862 967.3230 972.1456 999.8549 1020.5124 1026.1332 1072.2569 1087.0447 1094.8563 1096.3892 1114.5023 1126.6518 1153.7544 1156.1243 1176.0551 1185.9709 1211.3647 1216.1486 1281.0865 1281.4201 1285.0931 1313.6652 1345.6747 1356.8037 1363.6964 1386.2063 1389.0937 1391.2881 1406.3411 1448.2790 1455.1736 1457.9493 1462.2234 1463.7128 1476.3178 1480.3248 1484.5744 1485.3050 1589.2373 1601.7765 1649.9964 1668.2376 2991.4586 2991.6799 3026.6750 3027.5920 3036.1003 3086.4632 3086.5762 3091.0730 3091.1978 3117.3761 3117.4281 3121.0093 3147.4044 3170.0855 3176.0522 3568.7681 3571.4175 4.1846 4.7886 3.4916 5.3390 3.9444 4.9334 4.8205 4.5705 3.7660 4.5665 6.6864 2.7146 4.0689 3.4858 2.6825 1.4095 2.7158 4.0112 3.0715 3.6057 4.7025 4.9036 3.6868 2.8544 3.8184 4.7616 2.6901 1.4463 1.2448 3.5688 3.5886 6.7738 4.9400 4.6260 5.2773 9.9674 10.0447 3.5155 2.7210 1.2300 1.4257 1.3867 2.2733 1.8589 3.3973 1.6922 2.4976 1.4271 3.1525 4.2690 3.7797 3.8745 3.0111 3.7983 2.1710 2.1589 1.6736 3.7311 1.7204 1.6923 2.2486 1.1272 2.2650 2.5087 1.1247 1.1112 1.4024 1.5450 1.3219 1.2626 1.3838 4.5273 1.2370 1.2370 2.0083 1.5690 1.1185 1.1521 1.0528 1.0862 1.8311 2.0268 1.0582 1.1449 7.1934 6.3101 8.7943 9.1229 1.0360 1.0363 1.0596 1.0598 1.0856 1.0973 1.0974 1.1034 1.1032 1.1054 1.1057 1.0898 1.0901 1.0950 1.0964 1.0777 1.0780 0.0001 0.0004 0.0018 0.0035 0.0041 0.0073 0.0123 0.0144 0.0169 0.0219 0.0516 0.0417 0.0668 0.0889 0.0701 0.0437 0.0901 0.1807 0.1677 0.2037 0.2894 0.3157 0.3453 0.2770 0.3887 0.5378 0.3756 0.2149 0.2083 0.6631 0.6888 1.5664 1.1641 1.2093 1.4597 2.9047 2.9806 1.0927 0.9863 0.4669 0.5501 0.5589 0.9322 0.7667 1.4976 0.8966 1.3528 0.7868 1.7554 2.5145 2.3193 2.4037 2.0397 2.6444 1.5333 1.5290 1.2248 2.7904 1.3493 1.3327 1.8324 0.9341 1.9583 2.1861 1.0876 1.0750 1.3646 1.5709 1.4104 1.3695 1.5162 5.1256 1.4063 1.4107 2.3402 1.9390 1.3955 1.4429 1.3262 1.3711 2.3514 2.6168 1.3741 1.4881 10.7044 9.5387 14.1065 14.9589 5.4625 5.4646 5.7191 5.7236 5.8961 6.1591 6.1598 6.2117 6.2108 6.3290 6.3311 6.2547 6.3626 6.4837 6.5160 8.0870 8.1016 0.2706 0.0679 0.6864 0.1108 4.1916 1.7558 8.4413 5.5186 1.7707 0.3272 0.2395 0.6630 2.6696 2.2822 2.8792 7.4845 2.1969 3.0936 26.0757 15.6796 12.4815 4.2726 7.2508 0.2868 0.6358 10.9350 21.2455 129.9670 75.8159 1.9362 64.1930 0.1958 8.0837 22.4866 13.3078 14.9709 15.3676 11.6525 27.7476 3.5683 3.7154 25.4857 22.2359 28.6670 67.4222 23.9140 46.3098 1.3102 4.6902 63.8677 231.3325 135.6295 78.4183 26.6036 59.2779 14.8772 6.4280 79.6447 123.8163 19.3045 273.6015 7.4902 114.7801 109.7975 2.2878 6.4749 20.2275 35.9166 62.8584 5.1602 16.8275 5.2407 30.4651 29.4805 18.0522 345.0973 37.9721 133.5908 37.0507 87.6664 315.7162 18.8301 33.3994 72.1756 0.6610 15.9004 145.6292 350.1565 17.8443 23.8498 38.9841 30.1157 4.5156 51.8116 25.0543 1.8788 0.8886 33.3465 35.8943 12.4412 3.0365 3.5514 0.9654 40.6823 29.4388 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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