Gaussian 09 GINC-KIMIK2103 CBGUSER 000154132 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 335.10009999999977 0 1 AuxInfo=1/0/N:13,21,10,11,8,20,22,16,18,23,17,19,12,9,15,14,7,2,1,6,5,4,3/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:43ClClO1O1NNCCC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s7;s7;s6s9;s8;s3s9;s4s12s14;s6;s16;s17;s1s17;s18;s18;s19;s2s20s22;s8;s8;s5;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s16;s16;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2888.inp" -scrdir="/scratch/" chk=000154132.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154132 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 16 16 16 17 17 18 18 19 20 20 21 21 21 22 22 19 23 14 15 7 9 26 12 16 36 8 10 11 13 24 25 12 14 27 28 29 30 31 32 15 33 34 35 15 17 37 38 18 19 20 21 22 23 39 40 41 42 23 43 1.7266 1.7211 1.2032 1.2032 1.4535 1.3079 1.0177 1.3059 1.4478 1.0148 1.5451 1.5353 1.533 1.5251 1.0878 1.0987 1.3562 1.46 1.0954 1.0969 1.0956 1.0979 1.0839 1.0967 1.4612 1.0937 1.0934 1.0955 1.4766 1.5035 1.0966 1.0964 1.3918 1.3917 1.3948 1.494 1.395 1.3949 1.0878 1.0961 1.0948 1.0947 1.3949 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 7 9 12 12 16 5 5 5 8 8 10 7 7 7 13 13 24 5 5 12 7 7 7 27 27 28 7 7 7 30 30 31 6 6 9 8 8 8 33 33 34 3 3 9 4 4 12 6 6 6 17 17 37 16 16 18 17 17 20 1 1 17 18 18 23 18 18 18 40 40 41 19 19 23 2 2 20 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 9 26 26 16 36 36 8 10 11 10 11 11 13 24 25 24 25 25 12 14 14 27 28 29 28 29 29 30 31 32 31 32 32 9 15 15 33 34 35 34 35 35 9 15 15 12 14 14 17 37 38 37 38 38 18 19 19 20 21 21 17 22 22 23 39 39 40 41 42 41 42 42 23 43 43 20 22 22 122.8461 116.0393 121.0802 123.4418 122.5317 114.0032 109.4858 107.743 108.7718 109.2518 112.088 109.4011 115.09 113.2291 108.5445 106.9065 107.6844 104.7675 139.9932 127.5599 92.4469 112.4873 110.908 111.2647 106.2076 108.2075 107.5046 110.1458 117.1675 110.0705 105.4058 106.757 106.7221 140.1053 127.6153 92.2794 112.0585 111.8913 109.5714 108.696 107.4274 106.972 141.4819 130.9133 87.6048 141.3995 130.9316 87.6689 110.5319 110.4282 110.2788 110.9837 110.7527 103.6818 119.0958 120.454 120.4502 119.7717 121.3384 118.8899 121.6355 118.5867 119.7778 120.0078 120.1634 119.8287 111.4358 111.2736 110.6645 106.3871 107.0519 109.8563 119.9933 120.1161 119.8906 119.9707 120.0302 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 9 9 26 26 26 7 7 26 26 16 16 36 36 12 12 12 36 36 36 5 5 5 10 10 10 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 8 8 8 10 10 10 7 7 7 24 24 24 25 25 25 5 5 14 14 5 5 12 12 6 6 9 9 3 3 9 9 6 6 37 37 38 38 16 16 19 19 16 16 18 18 17 17 21 21 17 17 17 20 20 20 1 1 17 17 18 18 39 39 19 19 43 43 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 7 7 7 7 7 7 9 9 9 9 12 12 12 12 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 10 11 8 10 11 12 14 12 14 9 15 9 15 17 37 38 17 37 38 13 24 25 13 24 25 13 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 15 6 15 3 15 3 15 4 14 4 14 4 12 4 12 18 19 18 19 18 19 20 21 20 21 1 22 1 22 23 39 23 39 40 41 42 40 41 42 23 43 23 43 2 22 2 22 2 20 2 20 61.2873 -179.9988 -61.5018 -116.5962 2.1178 120.6148 2.6844 -177.3306 -179.5361 0.4489 179.9965 -0.0185 -1.8649 178.1202 -178.5144 58.2866 -55.7112 3.2034 -119.9956 126.0067 57.772 -65.6224 178.4933 -60.0023 176.6033 60.719 178.5678 55.1735 -60.7108 -53.953 64.8318 -175.5524 64.9106 -176.3045 -56.6888 -172.0455 -53.2607 66.355 -63.2439 57.1758 179.305 175.5482 -64.0322 58.097 54.2041 174.6238 -63.247 -58.2161 64.1661 -177.3616 68.4741 -169.1437 -50.6714 -179.4066 -57.0243 61.448 -0.0006 -179.9888 -179.9887 0.0231 -0.055 179.9867 179.9353 -0.0229 0.0535 179.9867 -179.9561 -0.0229 0.0005 -179.9443 179.9661 0.0212 90.0044 -90.0201 -147.1194 32.8561 -32.5222 147.4533 179.9665 -0.0482 -0.009 179.9763 0.1322 -179.9616 -179.8927 0.0136 0.002 -179.9356 -179.9837 0.0787 -172.1976 -53.6348 68.805 7.7879 126.3507 -111.2096 179.898 -0.0707 -0.0111 -179.9798 179.9926 0.0004 -0.0696 179.9383 -179.988 0.0041 -0.0192 179.9729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 14831 LenP2D= 45662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00242 0.00296 0.00322 0.00346 0.00448 0.00793 0.01024 0.01189 0.01259 0.01278 0.01565 0.01629 0.01714 0.01991 0.02154 0.02156 0.02157 0.02160 0.02219 0.02314 0.02433 0.02558 0.02982 0.03314 0.03731 0.04391 0.04736 0.04845 0.05404 0.05424 0.05459 0.05596 0.05626 0.05673 0.05945 0.06240 0.06520 0.06911 0.07108 0.07341 0.08859 0.10225 0.12523 0.13277 0.14164 0.15500 0.15750 0.15876 0.15976 0.15997 0.15999 0.16001 0.16002 0.16003 0.16020 0.16029 0.16039 0.16097 0.16162 0.16452 0.16664 0.17431 0.17797 0.21959 0.22472 0.22627 0.23500 0.23700 0.23822 0.24625 0.24941 0.24997 0.25036 0.25060 0.25116 0.28138 0.28558 0.29110 0.29573 0.30023 0.31070 0.32256 0.32867 0.33090 0.33301 0.33618 0.33864 0.33913 0.33985 0.34042 0.34059 0.34132 0.34152 0.34191 0.34209 0.34247 0.34320 0.34444 0.34470 0.34629 0.35054 0.35055 0.35229 0.35668 0.36059 0.37795 0.38616 0.39705 0.42417 0.43976 0.44728 0.45422 0.46246 0.46656 0.46961 0.48147 0.56156 0.60368 0.65302 0.68458 0.99615 1.02770 RFO step: Lambda=-9.74341820D-08. 1 2 0.00103620 0.00000099 0.00000043 0.00000023 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 R38 R39 R40 R41 R42 R43 R44 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.49172 3.43926 2.37191 2.38163 2.82449 2.56262 1.93874 2.57312 2.80361 1.93139 2.95603 2.92620 2.93464 2.91508 2.09388 2.09331 2.70240 2.83896 2.08741 2.08885 2.08484 2.08651 2.08671 2.08751 2.84411 2.08751 2.08720 2.08754 2.90696 2.89284 2.09097 2.07727 2.70795 2.67227 2.68274 2.86964 2.65493 2.65485 2.06683 2.08309 2.08790 2.09227 2.65807 2.06309 2.26106 2.03597 1.98614 2.15677 2.10314 2.01921 1.92897 1.85516 1.91836 1.93416 1.92379 1.90213 2.01358 1.90074 1.87590 1.89478 1.92006 1.85208 2.47084 2.20431 1.60804 1.95077 1.93220 1.92114 1.89185 1.88240 1.88345 1.92718 1.96190 1.92276 1.87710 1.89352 1.87920 2.38841 2.28890 1.60556 1.93884 1.95471 1.92609 1.88759 1.88011 1.87362 2.31569 2.43208 1.53541 2.34351 2.40550 1.53417 1.97798 1.88183 1.87879 1.90832 1.92845 1.88572 2.12715 2.11237 2.04364 2.08474 2.12631 2.07177 2.08327 2.02407 2.17578 2.10204 2.08847 2.09266 1.92967 1.97066 1.93737 1.88999 1.87404 1.85800 2.03145 2.12462 2.12712 2.08473 2.07012 2.12830 1.07216 -3.11108 -1.05513 -2.06327 0.03667 2.09263 -0.00596 3.13666 3.12961 -0.01095 3.09793 -0.07883 0.05727 -3.11949 -1.82727 2.34124 0.31073 1.21784 -0.89684 -2.92735 1.01123 -1.12383 -3.12309 -1.04074 3.10738 1.10812 3.13531 1.00025 -0.99901 -1.00287 1.10805 -3.09429 1.09371 -3.07856 -0.99771 -3.06956 -0.95864 1.12221 -1.02148 1.07470 -3.11269 3.13134 -1.05567 1.04013 1.00511 3.10129 -1.08610 -0.97426 1.13855 -3.05837 1.16399 -3.00639 -0.92012 -3.09954 -0.98673 1.09953 -0.02536 -3.14046 3.11540 0.00030 0.00335 3.14066 -3.13760 -0.00030 0.02740 -3.11782 -3.13826 -0.00030 -0.00843 3.13703 3.13800 0.00028 2.05388 -1.09602 -2.12960 1.00368 -0.05632 3.07696 -3.12037 0.05055 0.02922 -3.08305 -0.03122 3.12287 3.10244 -0.02665 -0.01198 3.13482 3.10120 -0.03518 -3.03755 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-0.00129 -0.00038 -0.00039 -0.00043 0.00206 0.00141 0.00122 0.00057 -0.00033 0.00017 0.00025 0.00075 -0.00046 -0.00060 -0.00049 -0.00101 -0.00115 -0.00104 -0.00083 -0.00086 -0.00085 -0.00079 -0.00082 -0.00081 -0.00080 -0.00083 -0.00082 -0.00060 -0.00064 -0.00073 -0.00058 -0.00061 -0.00071 -0.00056 -0.00059 -0.00069 -0.00065 -0.00069 -0.00065 -0.00071 -0.00076 -0.00072 -0.00072 -0.00076 -0.00072 0.00007 0.00008 0.00008 0.00017 0.00019 0.00019 0.00007 0.00009 0.00009 -0.00024 -0.00062 0.00029 -0.00009 0.00019 0.00049 -0.00021 0.00009 -0.00062 -0.00025 -0.00028 0.00009 0.00065 0.00025 0.00031 -0.00008 0.00033 0.00036 0.00046 0.00048 0.00041 0.00043 0.00015 0.00004 0.00013 0.00002 -0.00028 -0.00019 -0.00025 -0.00017 0.00001 0.00001 0.00012 0.00012 -0.00113 -0.00127 -0.00119 -0.00124 -0.00139 -0.00130 0.00014 0.00016 0.00006 0.00008 -0.00009 -0.00012 -0.00010 -0.00013 0.00006 0.00009 0.00004 0.00007 3.49194 3.43949 2.37196 2.38169 2.82446 2.56254 1.93876 2.57306 2.80365 1.93140 2.95609 2.92613 2.93466 2.91512 2.09388 2.09331 2.70253 2.83891 2.08740 2.08890 2.08485 2.08654 2.08675 2.08751 2.84408 2.08752 2.08721 2.08756 2.90694 2.89283 2.09101 2.07731 2.70801 2.67226 2.68275 2.86967 2.65496 2.65484 2.06684 2.08313 2.08791 2.09220 2.65805 2.06309 2.26115 2.03596 1.98606 2.15668 2.10322 2.01918 1.92902 1.85511 1.91835 1.93416 1.92380 1.90213 2.01360 1.90083 1.87590 1.89474 1.92003 1.85203 2.47101 2.20417 1.60800 1.95078 1.93222 1.92118 1.89181 1.88247 1.88334 1.92723 1.96181 1.92274 1.87709 1.89351 1.87929 2.38835 2.28899 1.60554 1.93886 1.95472 1.92610 1.88759 1.88008 1.87361 2.31561 2.43211 1.53545 2.34353 2.40547 1.53419 1.97799 1.88189 1.87872 1.90839 1.92847 1.88564 2.12707 2.11246 2.04363 2.08476 2.12629 2.07177 2.08332 2.02402 2.17578 2.10199 2.08849 2.09270 1.92960 1.97053 1.93748 1.88999 1.87407 1.85808 2.03141 2.12464 2.12713 2.08471 2.07007 2.12838 1.07091 -3.11234 -1.05642 -2.06365 0.03628 2.09220 -0.00389 3.13807 3.13083 -0.01038 3.09761 -0.07865 0.05751 -3.11875 -1.82774 2.34064 0.31024 1.21683 -0.89798 -2.92838 1.01040 -1.12469 -3.12394 -1.04153 3.10656 1.10731 3.13452 0.99942 -0.99983 -1.00347 1.10742 -3.09502 1.09313 -3.07917 -0.99842 -3.07012 -0.95923 1.12152 -1.02213 1.07401 -3.11334 3.13062 -1.05643 1.03941 1.00439 3.10053 -1.08682 -0.97419 1.13864 -3.05828 1.16416 -3.00620 -0.91993 -3.09947 -0.98664 1.09962 -0.02560 -3.14108 3.11569 0.00022 0.00355 3.14115 -3.13781 -0.00021 0.02678 -3.11808 -3.13854 -0.00021 -0.00779 3.13729 3.13831 0.00020 2.05421 -1.09566 -2.12915 1.00416 -0.05592 3.07739 -3.12022 0.05059 0.02935 -3.08303 -0.03150 3.12267 3.10219 -0.02682 -0.01198 3.13483 3.10132 -0.03505 -3.03868 -0.91836 1.16654 0.13192 2.25223 -1.94605 -3.12418 0.01342 0.00521 -3.14037 3.13896 -0.01076 -0.00786 3.12560 -3.13547 0.01418 0.01011 -3.12342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.004734 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.627924e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 16 16 16 17 17 18 18 19 20 20 21 21 21 22 22 19 23 14 15 7 9 26 12 16 36 8 10 11 13 24 25 12 14 27 28 29 30 31 32 15 33 34 35 15 17 37 38 18 19 20 21 22 23 39 40 41 42 23 43 1.8477 1.82 1.2552 1.2603 1.4947 1.3561 1.0259 1.3616 1.4836 1.022 1.5643 1.5485 1.5529 1.5426 1.108 1.1077 1.43 1.5023 1.1046 1.1054 1.1033 1.1041 1.1042 1.1047 1.505 1.1047 1.1045 1.1047 1.5383 1.5308 1.1065 1.0992 1.433 1.4141 1.4196 1.5185 1.4049 1.4049 1.0937 1.1023 1.1049 1.1072 1.4066 1.0917 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 7 9 12 12 16 5 5 5 8 8 10 7 7 7 13 13 24 5 5 12 7 7 7 27 27 28 7 7 7 30 30 31 6 6 9 8 8 8 33 33 34 3 3 9 4 4 12 6 6 6 17 17 37 16 16 18 17 17 20 1 1 17 18 18 23 18 18 18 40 40 41 19 19 23 2 2 20 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 9 26 26 16 36 36 8 10 11 10 11 11 13 24 25 24 25 25 12 14 14 27 28 29 28 29 29 30 31 32 31 32 32 9 15 15 33 34 35 34 35 35 9 15 15 12 14 14 17 37 38 37 38 38 18 19 19 20 21 21 17 22 22 23 39 39 40 41 42 41 42 42 23 43 43 20 22 22 129.5495 116.6525 113.7972 123.5739 120.5013 115.6923 110.5219 106.2929 109.9138 110.8195 110.2248 108.9839 115.3696 108.9042 107.4811 108.5627 110.0113 106.1163 141.5686 126.2977 92.1336 111.7707 110.707 110.0733 108.3951 107.8534 107.9136 110.4194 112.4087 110.1658 107.55 108.4909 107.6704 136.8456 131.1442 91.992 111.0874 111.9964 110.3569 108.1509 107.7224 107.3508 132.679 139.3476 87.9728 134.2731 137.8249 87.9016 113.33 107.8212 107.6467 109.3384 110.4922 108.044 121.8767 121.0296 117.0921 119.4469 121.8288 118.7035 119.3629 115.9708 124.6628 120.4381 119.6606 119.9007 110.5622 112.9107 111.0033 108.2886 107.3746 106.4555 116.3933 121.7316 121.8747 119.4465 118.6092 121.9427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 9 9 26 26 26 7 7 26 26 16 16 36 36 12 12 12 36 36 36 5 5 5 10 10 10 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 8 8 8 10 10 10 7 7 7 24 24 24 25 25 25 5 5 14 14 5 5 12 12 6 6 9 9 3 3 9 9 6 6 37 37 38 38 16 16 19 19 16 16 18 18 17 17 21 21 17 17 17 20 20 20 1 1 17 17 18 18 39 39 19 19 43 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 7 7 7 7 7 7 9 9 9 9 12 12 12 12 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 10 11 8 10 11 12 14 12 14 9 15 9 15 17 37 38 17 37 38 13 24 25 13 24 25 13 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 15 6 15 3 15 3 15 4 14 4 14 4 12 4 12 18 19 18 19 18 19 20 21 20 21 1 22 1 22 23 39 23 39 40 41 42 40 41 42 23 43 23 43 2 22 2 22 2 20 2 61.4302 -178.252 -60.4543 -118.2166 2.1011 119.8988 -0.3414 179.7175 179.3136 -0.6274 177.4986 -4.5164 3.2811 -178.7339 -104.695 134.1431 17.8035 69.7769 -51.385 -167.7246 57.9391 -64.3909 -178.9401 -59.6301 178.0399 63.4907 179.6402 57.3103 -57.239 -57.46 63.4867 -177.2895 62.665 -176.3883 -57.1645 -175.8726 -54.9259 64.298 -58.5264 61.5759 -178.3439 179.4123 -60.4853 59.5948 57.5887 177.691 -62.2288 -55.8207 65.2344 -175.2314 66.6916 -172.2533 -52.7191 -177.5906 -56.5356 62.9987 -1.4532 -179.9351 178.4992 0.0174 0.1921 179.9464 -179.7712 -0.017 1.57 -178.6381 -179.8088 -0.017 -0.4831 179.7388 179.7942 0.0161 117.6787 -62.7973 -122.0173 57.5067 -3.227 176.297 -178.7842 2.896 1.6739 -176.6458 -1.789 178.9271 177.757 -1.527 -0.6865 179.6121 177.6859 -2.0155 -174.0387 -52.5453 66.9058 7.6295 129.1229 -111.426 -179.0107 0.7596 0.2952 -179.9346 179.8543 -0.6097 -0.445 179.091 -179.6528 0.8074 0.5773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 335.10009999999977 AuxInfo=1/0/N:13,21,10,11,8,20,22,16,18,23,17,19,12,9,15,14,7,2,1,6,5,4,3/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:43ClClO1O1NNCCC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s7;s7;s6s9;s8;s3s9;s4s12s14;s6;s16;s17;s1s17;s18;s18;s19;s2s20s22;s8;s8;s5;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s16;s16;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380864 0.000000 7.270847 11.183632 0.000000 5.371469 9.175393 3.052955 0.000000 6.270555 9.449398 3.211608 4.535501 0.000000 3.592007 6.655808 4.535455 3.211163 3.359881 0.000000 6.073981 8.708033 4.649649 5.548124 1.453476 3.492707 0.000000 5.005285 8.055295 5.264457 5.699324 2.449106 3.354389 1.545086 0.000000 5.574443 9.030467 2.515644 3.234778 1.307865 2.502426 2.425942 2.994018 0.000000 7.439527 9.860402 5.468615 6.897262 2.414465 5.027483 1.535250 2.511680 3.671421 0.000000 6.149864 7.875706 5.295207 5.692517 2.428331 3.271260 1.533014 2.553191 2.974456 2.504143 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5.948377 7.168683 8.416793 7.339922 9.557452 8.772704 8.615170 9.627911 2.460623 2.548441 4.514627 3.856153 5.198040 4.275336 5.679715 4.915588 4.905971 1.784241 1.779872 0.000000 2.550060 6.930814 5.322434 4.285534 3.438529 1.022050 3.317288 3.054437 2.925733 4.854916 3.037857 2.076375 4.165624 4.105161 3.506596 2.135520 2.888761 4.175274 3.049607 5.182737 4.898116 4.335717 5.231187 2.095774 3.566257 4.453861 5.423135 5.370591 5.243001 3.819547 2.124541 3.582255 4.230175 5.126895 4.419155 0.000000 2.953128 6.634540 6.475341 4.116748 5.509771 2.104811 5.647656 5.112227 4.603915 7.187418 5.451501 3.270044 5.841436 5.244159 4.026472 1.106491 2.165540 3.310839 2.845336 4.509802 3.795588 4.193728 4.843884 4.015479 5.604086 6.450910 7.620766 7.737513 7.587244 6.164420 4.470835 5.932570 5.744270 6.921620 5.742952 2.424608 0.000000 4.217598 6.671753 5.316084 2.451075 5.206458 2.097189 5.793497 5.620777 4.004714 7.306344 5.694667 2.593350 6.238848 4.162253 2.703206 1.099244 2.174844 2.679686 3.465927 4.093423 2.530814 4.669435 4.879535 4.640533 6.358448 6.003034 7.669277 7.686161 7.930451 6.169577 4.750112 6.441938 5.848152 7.294748 6.357433 2.989696 1.784980 0.000000 5.715542 2.915228 8.324949 5.732489 8.328794 5.702059 8.739758 9.099817 7.323741 10.106373 7.842160 6.198825 10.200717 7.393705 6.189251 4.766264 3.454929 2.179072 3.868902 1.093720 2.717418 3.441797 2.168381 8.249783 9.569517 9.054345 10.821955 10.078458 10.619358 7.823648 6.836145 8.421007 9.980144 11.132425 10.511533 6.171472 5.426556 4.790064 0.000000 6.283003 5.191721 6.977702 3.984935 7.680398 5.112880 8.417368 8.709784 6.455447 9.819813 7.904490 5.293240 9.525161 6.144586 4.802123 4.124706 3.482873 2.167246 4.595494 2.600674 1.102322 4.860930 4.004037 7.838377 9.401836 8.307998 10.331951 9.856949 10.506953 7.951455 6.933313 8.689616 9.081148 10.499467 9.818616 5.898609 4.879005 3.617997 2.323398 0.000000 5.605396 6.087224 5.348026 2.247428 6.083849 3.667843 6.926893 7.184234 4.798802 8.330895 6.642908 3.636818 7.877122 4.449047 3.040225 2.922991 2.885276 2.198421 4.232927 3.332414 1.104871 4.954935 4.549878 6.346849 7.974628 6.696468 8.746109 8.437810 9.077747 6.770016 5.732059 7.515027 7.362602 8.846168 8.197724 4.583334 3.825300 2.215026 3.570286 1.788919 0.000000 5.633845 5.922514 6.907705 3.569070 7.386042 4.388895 8.049622 8.029162 6.122462 9.541106 7.720284 4.785366 8.706164 5.938870 4.424416 3.127147 2.949296 2.176483 4.229545 3.210095 1.107182 4.879547 4.428725 7.051578 8.718492 8.103885 9.968020 9.775836 10.183375 8.007087 6.707198 8.456539 8.279645 9.752251 8.823556 5.199373 3.605133 2.473565 3.407246 1.780414 1.771903 0.000000 2.882952 2.932316 9.203095 7.403638 7.619273 5.176859 7.241223 7.338036 7.166832 8.490933 5.983932 6.226218 8.738314 8.058225 7.170104 4.750157 3.481712 3.960128 2.186121 3.453132 5.476878 1.091742 2.189115 6.589533 7.302259 8.545137 9.412806 8.642069 8.558778 6.242104 5.050675 5.989329 9.004886 9.543980 8.928279 4.857604 4.934274 5.625099 4.349069 5.931271 6.031979 5.946467 0.000000 0.3148101 0.1197611 0.1007400 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= 271 271 271 271 271 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 14646 LenP2D= 44782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.28D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1837.88264801188 -1837.29505066411 0.587597347769 -1838.08945815276 -0.794407488653 -1838.16197027748 -0.072512124717 -1838.37055009963 -0.208579822155 -1838.41952342411 -0.048973324480 -1838.43356720668 -0.014043782568 -1838.43479840594 -0.001231199258 -1838.43493758625 -0.000139180312 -1838.43494384223 -0.000006255979 -1838.43535399454 -0.000410152311 -1838.43535379868 0.000000195857 -1838.43535455151 -0.000000752829 -1838.43535498079 -0.000000429272 -1838.43535512385 -0.000000143068 -1838.43535513276 -0.000000008906 -1838.43535513349 -0.000000000729 -1838.43535513366 -0.000000000171 -1838.43535513369 -0.000000000029 -1838.43535513 19 1.833740189716e+03 -8.780330371505e+03 2.880581576092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 2818572288 MDV= 1976101900 LenX= 1976101900 LenY= 1976019663 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21321694e+00 3.09655157e+00 1.08287315e+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 38 39 40 41 42 43 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018244170 -0.001084270 -0.037498779 0.038322850 0.020896784 0.002393642 -0.085875031 -0.018012786 0.001489087 0.042345419 -0.077043598 -0.016334982 -0.021490568 0.040846958 0.009369842 0.047567479 0.033208459 0.004604388 0.004247132 0.009910448 -0.002197043 0.003024270 0.012230550 -0.004489989 -0.045315820 0.003540590 0.003774274 -0.003225539 0.001602913 0.005547955 0.000666630 0.015402433 0.012713380 0.024423386 -0.023584418 -0.006834286 -0.001082488 0.001232012 -0.004324560 0.040645494 -0.000820852 -0.002011322 -0.026470401 0.028512961 0.007221950 0.007592169 -0.020507373 -0.005751448 -0.025988954 -0.014571808 -0.008247822 0.008711653 0.003006792 0.014296009 0.022461968 0.006787939 0.025138395 0.009483300 0.003567243 0.008261176 0.000447450 0.000272815 0.009321110 0.009110110 0.008322431 -0.014114930 -0.028310047 -0.015519099 -0.002431836 0.006552364 -0.010439042 0.001810845 0.003231775 0.005768451 0.003672444 -0.003902795 -0.007409208 -0.001323447 -0.002297533 0.000373486 -0.006484306 -0.001080653 -0.001226755 0.006664186 0.002602804 0.003834487 -0.000567396 -0.004169355 -0.000173908 0.003735281 0.005075963 -0.010117276 -0.005115901 0.003313587 0.005881110 0.000381946 -0.004131700 -0.005641601 -0.000473741 -0.005465246 0.004704569 -0.000209314 0.002889259 0.000632894 -0.005605555 -0.001030725 0.005318267 -0.000076058 -0.000376851 -0.000398655 -0.006857943 -0.000198201 -0.002696916 0.005514379 0.002103672 0.000226956 0.003950120 0.003749523 0.001113200 0.002929229 -0.007668262 -0.002687256 0.000592182 -0.004042156 -0.006936702 0.001207387 0.001798237 0.001676776 -0.003638549 0.085875031 0.017140466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1838.49366295339 -1838.49367507193 -0.000012118534 -1838.49367499707 0.000000074856 -1838.49367509350 -0.000000096430 -1838.49367510993 -0.000000016428 -1838.49367511421 -0.000000004281 -1838.49367511461 -0.000000000403 -1838.49367511455 0.000000000063 -1838.49367511451 0.000000000035 -1838.49367511 9 1.831414284105e+03 -8.687294515359e+03 2.835660679147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 2818572288 MDV= 1976101900 LenX= 1976101900 LenY= 1976019663 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97478 1.00991 1.08687 0.93595 1.79937 1.79451 1.79357 0.22763 0.22797 0.22832 0.87873 0.81815 0.80301 0.91300 0.81058 0.80799 0.74384 1.22401 0.97468 1.01024 1.08995 0.92718 1.78877 1.80143 1.79724 0.22854 0.22738 0.22795 0.74389 0.90681 0.85086 0.70066 0.93248 0.86550 1.13254 0.85915 0.97899 0.85206 1.07758 1.26316 1.02729 0.27616 0.40474 0.32119 1.13252 0.85917 0.97389 0.86262 1.17826 1.08274 1.11419 0.36884 0.26202 0.39837 1.15911 0.83115 0.81837 0.73870 1.02824 0.97494 1.11410 0.23519 0.09049 0.37812 1.15908 0.83120 0.81666 0.71969 0.99591 1.00851 1.11807 0.17293 0.18018 0.32022 1.17447 0.81404 0.73727 0.45932 0.88691 0.76737 0.86446 -0.03534 0.00818 0.01527 1.17432 0.81417 0.72478 0.63187 0.88573 0.91767 0.84642 0.12438 0.15995 0.07689 1.17438 0.81397 0.76508 0.35537 0.87170 0.87477 0.83007 0.09442 -0.02020 0.15073 1.17423 0.81426 0.72254 0.72743 0.88923 0.90432 0.92384 0.17257 0.21352 0.23278 1.17426 0.81423 0.72434 0.71419 0.87215 0.91477 0.92047 0.14329 0.19794 0.21917 1.17440 0.81403 0.76789 0.32028 0.84694 0.90748 0.81498 0.01533 0.04608 0.12702 1.17423 0.81437 0.72262 0.69633 0.87958 0.91923 0.91195 0.15909 0.21864 0.21359 1.17464 0.81379 0.78668 0.38228 0.84634 0.86024 0.76675 0.11156 0.18287 0.15848 1.17466 0.81380 0.78954 0.35389 0.85108 0.84496 0.77158 0.13254 0.08941 0.18477 1.17424 0.81417 0.72115 0.76409 0.80101 0.91857 0.94015 0.05562 0.20571 0.22110 1.17436 0.81389 0.75166 0.37979 0.86798 0.87646 0.84759 -0.02683 -0.20978 0.04168 1.17446 0.81389 0.75958 0.42886 0.85282 0.89176 0.81229 -0.01450 -0.04893 0.01980 1.17452 0.81377 0.74589 0.71692 0.87757 0.85245 0.79398 0.13841 0.00810 0.12857 1.17436 0.81400 0.75184 0.53251 0.87031 0.89353 0.86118 0.15456 0.11838 0.22318 1.17415 0.81424 0.71867 0.76952 0.96181 0.85648 0.92749 0.24682 0.14847 0.23518 1.17433 0.81405 0.75013 0.51973 0.86329 0.93160 0.84037 0.08765 0.17517 0.10175 1.17450 0.81396 0.75053 0.65772 0.77817 0.92379 0.83200 0.05302 0.00668 0.10399 0.51831 0.29077 0.51292 0.27902 0.48991 0.17685 0.51043 0.25660 0.50934 0.26090 0.50950 0.26081 0.50896 0.25928 0.51431 0.26956 0.50947 0.27046 0.50929 0.25291 0.51207 0.26787 0.50993 0.26725 0.49146 0.19777 0.51024 0.22699 0.50917 0.19202 0.51115 0.22228 0.51172 0.25724 0.49895 0.19466 0.50635 0.25834 0.50694 0.20828 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 38 39 40 41 42 43 Cl Cl O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.078200 -0.041396 -0.192863 -0.232625 -0.368411 -0.322444 0.308047 -0.356183 0.089716 -0.774710 -0.694811 0.165563 -0.709605 -0.083626 -0.006223 -0.615808 0.483204 0.309978 -0.250169 -0.393852 -0.852844 -0.258076 -0.094375 0.190915 0.208062 0.333247 0.232971 0.229754 0.229695 0.231762 0.216125 0.220070 0.237798 0.220058 0.222822 0.310769 0.262771 0.298807 0.266576 0.231040 0.306387 0.235306 0.284777 0.00000 2.34244897e-01 2.39679238e+00 -1.41291494e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5954 6.0920 -3.5913 7.0968 -159.3926 -151.7727 -156.9405 -27.0926 8.6972 7.5460 -3.3573 4.2626 -0.9053 -27.0926 8.6972 7.5460 -257.8838 -68.7837 -204.5166 -47.4547 6.3454 -105.4771 -56.0132 -35.0085 -78.3615 -40.3325 -10129.1712 -3211.1736 -1740.8178 148.3652 -586.4245 275.1359 379.9708 -571.5594 355.2702 -2051.2017 -2025.0574 -829.6051 153.4114 -128.0470 30.2867 0 -1838.4936751 4.895E-9 2.356E-5 -2.4960644,3.169103,-0.6730386,-20.1427111,6.4661877,5.6102389 C01 [X(C17H20Cl2N2O2)] 0.2342449 2.3967924 -1.4129149 @ -0.000021537 0.000051398 -0.000047054 0.000049436 0.000020990 0.000031906 -0.000029567 -0.000014878 0.000032075 -0.000003764 -0.000049850 -0.000006338 0.000031406 -0.000021159 0.000051018 -0.000014477 -0.000004127 0.000015324 -0.000032147 -0.000000649 -0.000003333 0.000003423 -0.000002480 0.000018686 -0.000054981 0.000082492 -0.000043155 0.000019746 -0.000023161 -0.000048170 -0.000001801 -0.000009330 0.000003889 0.000059351 -0.000016129 -0.000045707 -0.000006252 -0.000000114 0.000005495 0.000010294 -0.000020362 -0.000062410 -0.000005213 0.000034361 0.000046712 0.000009903 0.000039820 0.000040869 -0.000008658 0.000020017 -0.000020500 0.000015598 -0.000007115 0.000022394 0.000014423 -0.000046218 0.000038485 -0.000002655 -0.000000325 0.000010283 0.000001943 -0.000019187 -0.000042462 0.000015114 -0.000001486 0.000010419 -0.000066838 -0.000015808 -0.000042683 0.000001137 0.000010262 -0.000022844 -0.000000827 -0.000002183 -0.000003207 0.000006500 0.000005720 0.000016227 -0.000004207 -0.000003920 0.000005143 -0.000010145 0.000007333 0.000018503 -0.000002747 0.000009180 0.000015307 0.000000198 0.000007894 0.000009752 0.000007979 -0.000010434 0.000002482 -0.000014002 0.000003042 -0.000000129 0.000002128 -0.000000749 -0.000001439 -0.000003613 0.000003932 -0.000001149 0.000001087 -0.000005598 -0.000009985 0.000010086 -0.000003441 -0.000010378 -0.000002120 -0.000011036 -0.000013558 0.000006813 -0.000023519 -0.000007921 0.000004287 -0.000004224 0.000000984 0.000015704 0.000001693 0.000013239 0.000009551 0.000003650 -0.000000924 -0.000010225 0.000010166 0.000019018 -0.000000330 0.000005531 0.000005138 335.10009999999977 AuxInfo=1/0/N:13,21,10,11,8,20,22,16,18,23,17,19,12,9,15,14,7,2,1,6,5,4,3/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:43ClClO1O1NNCCC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s7;s7;s6s9;s8;s3s9;s4s12s14;s6;s16;s17;s1s17;s18;s18;s19;s2s20s22;s8;s8;s5;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s16;s16;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000154132 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H20Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.10009999999977 0 1 AuxInfo=1/0/N:13,21,10,11,8,20,22,16,18,23,17,19,12,9,15,14,7,2,1,6,5,4,3/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:43ClClO1O1NNCCC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s7;s7;s6s9;s8;s3s9;s4s12s14;s6;s16;s17;s1s17;s18;s18;s19;s2s20s22;s8;s8;s5;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s16;s16;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21231.inp" -scrdir="/scratch/" chk=000154132-Freq.chk nprocshared=12 mem=21GB #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 000154132 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000166 0.000048 0.110287 0.022412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097637e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2181.7258515835 286 656 286 93 93 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 43 43 43 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 0 0 0 0 0 0 335.10009999999977 AuxInfo=1/0/N:13,21,10,11,8,20,22,16,18,23,17,19,12,9,15,14,7,2,1,6,5,4,3/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:43ClClO1O1NNCCC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s7;s7;s6s9;s8;s3s9;s4s12s14;s6;s16;s17;s1s17;s18;s18;s19;s2s20s22;s8;s8;s5;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s16;s16;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535838 0.000000 7.743067 10.117484 0.000000 6.197234 8.005925 3.424696 0.000000 5.752078 9.307952 3.160536 4.722050 0.000000 3.186735 6.884338 4.726231 3.283137 3.486864 0.000000 5.231975 9.283104 4.655183 5.855201 1.494655 3.785845 0.000000 4.872594 9.650172 5.409155 6.096690 2.513995 3.662846 1.564262 0.000000 5.385672 8.631736 2.527628 3.370947 1.356081 2.596174 2.579563 3.197216 0.000000 6.604138 10.518904 5.299556 7.138474 2.435240 5.326770 1.548478 2.562525 3.769294 0.000000 4.370884 8.027955 5.384917 6.066701 2.495354 3.657527 1.552942 2.556976 3.170913 2.524662 0.000000 4.458059 7.646402 3.364791 2.549853 2.631017 1.361636 3.438153 3.660947 1.430049 4.862837 3.633949 0.000000 6.147831 11.000057 5.424469 6.438234 3.064111 4.550786 2.625691 1.542592 3.712862 3.114720 3.969533 4.323324 0.000000 6.518832 9.114844 1.255163 2.613103 2.551065 3.473254 3.975768 4.599405 1.502312 4.940609 4.571817 2.112333 4.821294 0.000000 5.718147 8.114533 2.621360 1.260307 3.461768 2.610728 4.623954 4.959239 2.111824 5.880687 4.930671 1.505036 5.341961 1.538299 0.000000 3.123866 6.186297 5.678715 3.283420 4.935347 1.483608 5.256078 5.024941 3.911925 6.800674 4.984032 2.507880 5.842634 4.446630 3.175370 0.000000 2.824221 4.656065 6.521729 4.092319 5.734603 2.518607 5.942844 5.936136 4.792975 7.448510 5.277590 3.486234 6.986630 5.326817 4.092261 1.530824 0.000000 4.142906 4.123453 6.811472 4.083594 6.586710 3.625340 6.996608 7.165430 5.524494 8.460087 6.305218 4.253535 8.172407 5.732244 4.415264 2.591096 1.432988 0.000000 1.847737 4.072242 7.419919 5.379922 6.090218 3.149944 5.965368 5.936720 5.410057 7.403967 5.031146 4.275297 7.176308 6.215352 5.179328 2.564152 1.414103 2.428760 0.000000 4.622194 2.792848 7.879228 5.348707 7.556007 4.798720 7.856200 8.138700 6.603118 9.252885 6.940285 5.440901 9.276238 6.853064 5.649272 3.882168 2.463550 1.419646 2.775258 0.000000 5.401428 5.311566 6.412276 3.299026 6.871408 4.096271 7.556238 7.733649 5.638683 9.005909 7.112140 4.380915 8.526317 5.460450 4.031837 3.042981 2.579668 1.518549 3.843780 2.528270 0.000000 2.767951 2.782519 8.425117 6.416733 7.132634 4.464530 6.953399 7.075778 6.518140 8.295479 5.809912 5.472487 8.405236 7.276706 6.283612 3.885975 2.496675 2.868468 1.404930 2.458294 4.385413 0.000000 4.073602 1.819979 8.597189 6.362323 7.779800 5.118653 7.821582 8.084120 7.018378 9.164004 6.709682 5.936385 9.361667 7.523968 6.445714 4.366435 2.836128 2.451511 2.389405 1.404889 3.827383 1.406591 0.000000 4.004091 8.893108 5.371206 5.421759 2.789040 2.729144 2.190380 1.108035 2.988984 3.513577 2.761236 3.007816 2.166929 4.376366 4.392145 3.999485 4.973346 6.246792 5.032166 7.270949 6.824720 6.255107 7.258518 0.000000 4.841447 9.807771 6.467070 7.073472 3.448832 4.362015 2.171406 1.107729 4.210615 2.799242 2.738101 4.582926 2.185443 5.654800 5.960146 5.629804 6.396189 7.697452 6.159960 8.561976 8.424146 7.202288 8.332253 1.770941 0.000000 6.768491 10.109357 2.848850 5.158346 1.025935 4.429727 2.159226 3.243979 2.003556 2.456565 3.236757 3.419605 3.467025 2.673293 3.925856 5.841229 6.640628 7.391899 7.048525 8.347433 7.562782 8.050249 8.625756 3.696482 4.134772 0.000000 7.369970 11.426444 5.168963 7.309321 2.679505 5.794955 2.210599 2.851944 3.992685 1.104609 3.504540 5.195272 2.812755 4.981155 6.059136 7.273365 8.087647 9.090187 8.173235 9.986227 9.497499 9.155737 9.999837 3.862543 3.226576 2.416588 0.000000 7.069105 10.456467 5.233375 7.312006 2.714055 5.763113 2.197741 3.528595 4.007916 1.105371 2.730584 5.182278 4.147677 5.017269 6.066314 7.218148 7.718220 8.600036 7.675717 9.293339 9.135148 8.445332 9.208590 4.360532 3.785861 2.510171 1.792380 0.000000 6.653975 10.768741 6.380718 8.019931 3.407009 5.875729 2.188068 2.781075 4.684010 1.103252 2.797583 5.626151 3.415670 5.952209 6.775150 7.309149 7.890622 8.989943 7.665781 9.714487 9.668819 8.497593 9.479303 3.785530 2.564185 3.547825 1.784535 1.785834 0.000000 5.081526 7.983170 5.280148 6.247819 2.741561 4.269047 2.197087 3.522473 3.425754 2.748336 1.104135 4.037394 4.805935 4.621328 5.127004 5.544095 5.667584 6.504063 5.453132 7.014632 7.275620 6.059581 6.802208 3.781703 3.752132 3.242758 3.757631 2.489543 3.137732 0.000000 3.412965 7.098563 5.350124 5.396848 2.795790 2.758001 2.222250 2.836154 2.981737 3.508836 1.104240 2.999956 4.289708 4.356249 4.371855 3.974363 4.183498 5.245920 3.943997 5.901587 6.117102 4.788449 5.692166 2.585361 3.116698 3.703791 4.387689 3.755903 3.823078 1.781502 0.000000 4.375096 8.264308 6.456042 7.062179 3.454095 4.382176 2.194239 2.795068 4.208920 2.783109 1.104662 4.582058 4.251125 5.645356 5.951934 5.616098 5.823469 6.937381 5.333709 7.471393 7.884148 6.009679 7.051366 3.099615 2.515163 4.141725 3.817686 3.083128 2.601492 1.792499 1.783298 0.000000 6.495027 11.057476 4.528197 5.706228 2.726899 4.365367 2.869964 2.196833 3.163364 3.449113 4.298223 3.867446 1.104662 4.019205 4.635426 5.638301 6.877396 7.943585 7.277160 9.124226 8.110130 8.546992 9.371927 2.562363 3.109285 2.997290 3.007629 4.329259 4.034229 5.005797 4.529069 4.819198 0.000000 7.019845 11.834134 5.903464 7.346635 3.519092 5.552354 2.955043 2.208123 4.426421 2.858215 4.360204 5.239361 1.104497 5.480959 6.205636 6.892065 7.978140 9.153065 8.101655 10.212326 9.525724 9.273444 10.249350 3.100873 2.531889 3.672891 2.300026 3.900178 3.019535 5.086376 4.907149 4.519754 1.788955 0.000000 6.178585 11.299530 6.218858 6.827432 4.039062 4.830287 3.568304 2.187574 4.480067 4.135432 4.742935 4.822356 1.104676 5.543865 5.845984 5.948377 7.168683 8.416793 7.339922 9.557452 8.772705 8.615169 9.627911 2.460623 2.548440 4.514627 3.856153 5.198040 4.275335 5.679715 4.915588 4.905971 1.784242 1.779873 0.000000 2.550059 6.930814 5.322434 4.285534 3.438530 1.022049 3.317288 3.054437 2.925733 4.854916 3.037857 2.076375 4.165624 4.105162 3.506596 2.135519 2.888761 4.175274 3.049606 5.182737 4.898116 4.335717 5.231187 2.095774 3.566258 4.453861 5.423135 5.370591 5.243001 3.819547 2.124541 3.582254 4.230176 5.126896 4.419156 0.000000 2.953128 6.634541 6.475342 4.116748 5.509772 2.104811 5.647656 5.112227 4.603915 7.187418 5.451501 3.270045 5.841436 5.244160 4.026472 1.106492 2.165540 3.310838 2.845336 4.509802 3.795588 4.193728 4.843885 4.015479 5.604086 6.450910 7.620766 7.737514 7.587244 6.164421 4.470835 5.932570 5.744270 6.921621 5.742952 2.424608 0.000000 4.217598 6.671754 5.316085 2.451075 5.206458 2.097189 5.793496 5.620776 4.004714 7.306343 5.694666 2.593350 6.238847 4.162253 2.703206 1.099243 2.174845 2.679686 3.465927 4.093423 2.530815 4.669435 4.879536 4.640532 6.358447 6.003033 7.669277 7.686161 7.930450 6.169577 4.750112 6.441937 5.848152 7.294748 6.357433 2.989696 1.784980 0.000000 5.715542 2.915228 8.324949 5.732489 8.328794 5.702059 8.739757 9.099817 7.323741 10.106373 7.842159 6.198826 10.200717 7.393705 6.189251 4.766264 3.454930 2.179072 3.868902 1.093720 2.717418 3.441797 2.168381 8.249783 9.569517 9.054345 10.821955 10.078458 10.619357 7.823648 6.836145 8.421006 9.980144 11.132425 10.511533 6.171471 5.426556 4.790064 0.000000 6.283003 5.191722 6.977703 3.984935 7.680398 5.112881 8.417368 8.709784 6.455448 9.819813 7.904490 5.293241 9.525161 6.144586 4.802124 4.124706 3.482873 2.167246 4.595494 2.600673 1.102321 4.860930 4.004037 7.838377 9.401837 8.307998 10.331951 9.856950 10.506953 7.951455 6.933313 8.689616 9.081149 10.499468 9.818616 5.898609 4.879005 3.617998 2.323398 0.000000 5.605396 6.087225 5.348026 2.247427 6.083849 3.667843 6.926893 7.184234 4.798802 8.330894 6.642908 3.636819 7.877121 4.449047 3.040225 2.922991 2.885277 2.198421 4.232927 3.332414 1.104872 4.954935 4.549879 6.346849 7.974628 6.696467 8.746109 8.437810 9.077746 6.770016 5.732059 7.515026 7.362603 8.846168 8.197724 4.583334 3.825300 2.215026 3.570286 1.788920 0.000000 5.633844 5.922515 6.907706 3.569069 7.386042 4.388895 8.049621 8.029161 6.122462 9.541105 7.720283 4.785366 8.706164 5.938870 4.424416 3.127147 2.949296 2.176483 4.229545 3.210095 1.107182 4.879546 4.428724 7.051577 8.718491 8.103884 9.968020 9.775835 10.183374 8.007087 6.707197 8.456538 8.279645 9.752251 8.823556 5.199373 3.605132 2.473565 3.407246 1.780414 1.771903 0.000000 2.882952 2.932316 9.203095 7.403637 7.619273 5.176859 7.241222 7.338036 7.166832 8.490933 5.983931 6.226219 8.738314 8.058225 7.170104 4.750157 3.481711 3.960127 2.186121 3.453132 5.476877 1.091742 2.189115 6.589533 7.302260 8.545137 9.412806 8.642069 8.558777 6.242104 5.050675 5.989329 9.004886 9.543980 8.928279 4.857603 4.934274 5.625098 4.349069 5.931270 6.031979 5.946466 0.000000 C17H20Cl2N2O2 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 0 0 0 0 0 0 335.10009999999977 AuxInfo=1/0/N:13,21,10,11,8,20,22,16,18,23,17,19,12,9,15,14,7,2,1,6,5,4,3/E:(3,4)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:43ClClO1O1NNCCC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s7;s7;s6s9;s8;s3s9;s4s12s14;s6;s16;s17;s1s17;s18;s18;s19;s2s20s22;s8;s8;s5;s10;s10;s10;s11;s11;s11;s13;s13;s13;s6;s16;s16;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3148101 0.1197611 0.1007400 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= 17391 NPrTT= 86446 LenC2= 14646 LenP2D= 44782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.28D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1837.96481722110 -1837.99728980038 -0.032472579280 -1837.89732574307 0.099964057313 -1837.81826021574 0.079065527329 -1838.44277112394 -0.624510908206 -1838.46562138702 -0.022850263073 -1838.49089994669 -0.025278559669 -1838.49335642356 -0.002456476876 -1838.49352754422 -0.000171120656 -1838.49355586983 -0.000028325607 -1838.49357138546 -0.000015515632 -1838.49366942543 -0.000098039972 -1838.49366684906 0.000002576367 -1838.49367005140 -0.000003202337 -1838.49367000248 0.000000048923 -1838.49367012087 -0.000000118395 -1838.49367012767 -0.000000006795 -1838.49367012819 -0.000000000527 -1838.49367012835 -0.000000000160 -1838.49367012838 -0.000000000026 -1838.49367013 20 1.831414328287e+03 -8.687294353737e+03 2.835660503738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854291813. IVT= 269644 IEndB= 269644 NGot= 2818572288 MDV= 1976100284 LenX= 1976100284 LenY= 1976018047 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034948. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 6.59D+02 1.19D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 3.31D+02 4.01D+00. 129 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.03D+00 1.04D-01. 129 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 7.78D-04 2.18D-03. 86 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.43D-07 2.57D-05. 12 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.74D-11 3.07D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 3.19D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.786 -6.524 253.532 -4.900 -0.108 164.030 513.893 -16.093 553.597 26.778 13.857 315.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4410.100S Fri Sep 1 06:27:03 2017 -100.73195 -100.71682 -18.74746 -18.74603 -14.05197 -14.04813 -9.99227 -9.98688 -9.98144 -9.97868 -9.97781 -9.97500 -9.97121 -9.96118 -9.94920 -9.94795 -9.94289 -9.93214 -9.91918 -9.91224 -9.90866 -9.89903 -9.89622 -9.21094 -9.19581 -7.03626 -7.02328 -7.02286 -7.02168 -7.00781 -7.00741 -0.94734 -0.93314 -0.89537 -0.88019 -0.84063 -0.80737 -0.79353 -0.77442 -0.74671 -0.72068 -0.70483 -0.68687 -0.65382 -0.64991 -0.63666 -0.59487 -0.58256 -0.57407 -0.55559 -0.54842 -0.53530 -0.48993 -0.47518 -0.47327 -0.46664 -0.44751 -0.44291 -0.43448 -0.42711 -0.41599 -0.40854 -0.40122 -0.40001 -0.39326 -0.38921 -0.38632 -0.37586 -0.37045 -0.36485 -0.36346 -0.36120 -0.35714 -0.35164 -0.34762 -0.34282 -0.33844 -0.33401 -0.32721 -0.32372 -0.31966 -0.30951 -0.30694 -0.30275 -0.29804 -0.28667 -0.28150 -0.27136 -0.24301 -0.23585 -0.23407 -0.18388 -0.18032 -0.07053 -0.06726 -0.06586 -0.06014 -0.05606 -0.01233 0.02326 0.04496 0.05760 0.07232 0.08235 0.08254 0.08714 0.09058 0.09273 0.10203 0.10334 0.10730 0.11176 0.12070 0.12683 0.13447 0.13942 0.14161 0.14635 0.15126 0.15707 0.15782 0.16123 0.16281 0.16459 0.16671 0.17080 0.17745 0.17966 0.18942 0.19460 0.19536 0.20407 0.20757 0.22032 0.22538 0.22984 0.23865 0.24759 0.25200 0.25469 0.26609 0.27344 0.27819 0.28537 0.29351 0.29723 0.30039 0.30701 0.31107 0.31677 0.32224 0.32471 0.32792 0.33723 0.33871 0.33980 0.34388 0.35447 0.35487 0.35928 0.36901 0.37399 0.38255 0.38514 0.38571 0.39458 0.40804 0.41469 0.41515 0.42768 0.43261 0.43390 0.44020 0.45009 0.45222 0.46564 0.46876 0.47746 0.48570 0.49764 0.50208 0.51249 0.51662 0.52374 0.54181 0.55915 0.56997 0.57911 0.60241 0.60575 0.61634 0.62854 0.64280 0.65311 0.66214 0.67467 0.68021 0.69370 0.71461 0.72919 0.74677 0.75315 0.75699 0.77824 0.78272 0.79740 0.80492 0.83076 0.84452 0.84929 0.87044 0.87571 0.89003 0.89628 0.90952 0.92623 0.93355 0.94277 0.95550 0.96012 0.97869 0.98685 0.99358 1.01756 1.03225 1.04280 1.04535 1.05551 1.06866 1.07384 1.08371 1.10528 1.10808 1.11195 1.13909 1.14606 1.15582 1.16486 1.18112 1.20073 1.20589 1.23451 1.24407 1.25601 1.27465 1.29799 1.32129 1.35118 1.35836 1.37557 1.39785 1.49013 1.53643 1.68122 1.73497 5.86044 5.87396 5.88851 5.89447 5.89788 5.93826 8.76962 8.85709 22.25634 22.30579 22.47438 22.49453 22.50720 22.54873 22.56280 22.58851 22.60156 22.61942 22.62294 22.64491 22.64833 22.66191 22.66879 22.73580 22.77326 31.50218 31.52340 41.54989 41.56421 217.66488 217.77026 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 38 39 40 41 42 43 Cl Cl O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.078178 -0.041376 -0.192852 -0.232562 -0.368633 -0.322259 0.308411 -0.356260 0.089881 -0.774707 -0.694912 0.165286 -0.709577 -0.083612 -0.006293 -0.616059 0.483066 0.310076 -0.250018 -0.393819 -0.852886 -0.258017 -0.094436 0.190890 0.208024 0.333271 0.232959 0.229747 0.229678 0.231781 0.216131 0.220061 0.237788 0.220046 0.222824 0.310754 0.262783 0.298867 0.266565 0.231052 0.306436 0.235310 0.284772 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 21 22 23 Cl Cl O O N N C C C C C C C C C C C C C C C C C -0.078178 -0.041376 -0.192852 -0.232562 -0.035362 -0.011505 0.308411 0.042654 0.089881 -0.082323 -0.026939 0.165286 -0.028920 -0.083612 -0.006293 -0.054410 0.483066 0.310076 -0.250018 -0.127254 -0.080088 0.026755 -0.094436 0.00000 3.46066171e-01 -2.72339465e+00 -5.09290222e-01 2.94785910e+02 -6.52421586e+00 2.53532426e+02 -4.90049191e+00 -1.07957585e-01 1.64029618e+02 -10.6248 -4.3400 -0.0026 -0.0022 -0.0013 3.3957 12.4396 15.2655 37.9691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7329 14.9923 37.9458 44.9190 57.4732 70.9360 91.2906 96.2957 123.1757 134.5856 146.9047 163.1834 167.5102 182.3768 185.5226 201.1007 212.4082 213.4672 228.6021 245.1876 248.2339 265.1020 281.5975 308.4086 320.1587 329.8077 342.1004 367.8602 382.5601 400.2799 430.8387 474.9995 495.5847 503.6035 513.2737 526.9579 537.0843 546.6147 560.2119 565.1427 597.7335 623.2972 645.1029 677.8352 726.4859 734.9568 757.7945 769.7747 798.7362 810.3400 852.9892 863.1702 877.8975 880.0083 915.4751 926.0957 948.6514 973.9971 989.2809 1008.9831 1010.1777 1036.4477 1045.3814 1051.7167 1070.3662 1081.7686 1103.7308 1108.2559 1158.9204 1192.7266 1197.4115 1199.6113 1240.4829 1242.4910 1262.7717 1287.9892 1330.3703 1339.0261 1368.9293 1379.4961 1386.5093 1392.7596 1397.1130 1412.4175 1418.2098 1440.0279 1453.1020 1458.0083 1461.9493 1465.0241 1473.6806 1476.5028 1477.5685 1483.7789 1485.0718 1493.5459 1496.3123 1505.4192 1557.1007 1594.7808 1600.8850 1648.9905 1787.5079 2975.4945 2983.0313 2986.4535 2988.5257 2991.8913 3002.8176 3033.6206 3052.9704 3078.4893 3083.8049 3086.7992 3089.0926 3091.4295 3092.9258 3098.0470 3110.7857 3165.2963 3190.1346 3478.5797 3515.0766 6.2745 5.4320 4.8371 3.6422 6.1843 6.9192 2.5946 5.7463 3.8930 5.3649 6.3513 2.0004 1.1005 1.6844 8.1112 3.9654 2.0851 1.4828 4.5187 3.1243 4.8955 1.2139 3.9982 6.5465 2.7671 3.7683 2.4804 8.9234 2.9716 4.3054 3.7349 2.8134 4.0555 3.0366 3.9065 4.3325 1.8369 3.2127 2.6977 2.4499 2.0168 5.8157 4.9778 4.4321 3.8507 4.8020 11.9532 1.3346 4.6240 5.6171 1.4193 4.3465 1.5313 2.3348 2.2464 1.5306 3.1486 2.7816 1.3062 1.5799 1.6259 4.2021 1.5757 1.7381 2.4414 2.4495 2.1479 3.5520 4.2266 2.6100 2.2751 2.1724 2.1781 2.8107 1.2805 1.3599 1.5025 1.9126 2.7226 1.2628 2.7090 1.2392 1.2235 1.3808 1.4265 2.9247 1.0636 1.1776 1.0892 1.1602 1.1164 1.0584 1.0782 1.1517 1.0649 1.1067 1.1024 1.8302 7.2529 7.2952 8.3918 12.0749 11.8499 1.0390 1.0561 1.0363 1.0361 1.0391 1.0677 1.1002 1.0968 1.1004 1.0991 1.1002 1.0990 1.1001 1.0986 1.0991 1.0960 1.0927 1.0939 1.0757 1.0762 0.0004 0.0007 0.0041 0.0043 0.0120 0.0205 0.0127 0.0314 0.0348 0.0573 0.0808 0.0314 0.0182 0.0330 0.1645 0.0945 0.0554 0.0398 0.1391 0.1107 0.1777 0.0503 0.1868 0.3669 0.1671 0.2415 0.1710 0.7114 0.2562 0.4064 0.4085 0.3740 0.5869 0.4537 0.6064 0.7088 0.3122 0.5656 0.4988 0.4610 0.4246 1.3312 1.2205 1.1998 1.1974 1.5283 4.0442 0.4659 1.7381 2.1732 0.6084 1.9080 0.6953 1.0653 1.1093 0.7734 1.6695 1.5548 0.7532 0.9476 0.9775 2.6595 1.0146 1.1327 1.6480 1.6889 1.5417 2.5704 3.3447 2.1876 1.9219 1.8419 1.9747 2.5565 1.2030 1.3292 1.5668 2.0204 3.0061 1.4159 3.0683 1.4163 1.4070 1.6229 1.6905 3.5733 1.3232 1.4749 1.3716 1.4672 1.4285 1.3595 1.3869 1.4940 1.3837 1.4545 1.4542 2.4438 10.3608 10.9318 12.6714 19.3450 22.3079 5.4201 5.5369 5.4456 5.4522 5.4802 5.6721 5.9656 6.0234 6.1442 6.1580 6.1764 6.1790 6.1942 6.1921 6.2150 6.2491 6.4503 6.5593 7.6693 7.8344 0.0270 2.5277 1.5866 0.3495 2.8180 0.6161 0.7008 4.2514 0.7834 2.7502 1.4803 2.3140 0.3592 1.0737 1.0647 2.9790 0.3844 0.8080 0.4259 1.2950 1.5842 0.1221 0.3772 6.9891 4.3417 0.8991 0.4838 4.2010 5.9707 6.4122 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