Gaussian 09 GINC-KIMIK2027 CBGUSER 000278330 EM64L-G09RevD.01 25-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 211.5834999999999 0 1 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30348.inp" -scrdir="/scratch/" chk=000278330.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278330 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 35 16 14 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 6 13 28 13 14 32 7 8 11 16 9 10 17 9 18 19 10 20 21 22 23 24 25 12 26 27 29 30 31 15 33 34 35 36 1.7939 1.2237 1.4958 1.4095 1.0192 1.4295 1.4825 1.0234 1.5413 1.5428 1.5425 1.1175 1.5424 1.5412 1.1265 1.5313 1.1071 1.1055 1.5328 1.1057 1.1068 1.1077 1.1081 1.1081 1.1081 1.5266 1.1069 1.1082 1.0962 1.0961 1.096 1.5269 1.1211 1.1149 1.1055 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 13 13 14 7 7 7 8 8 11 3 3 3 9 9 10 5 5 5 9 9 18 5 5 5 10 10 20 6 6 6 7 7 22 6 6 6 8 8 24 5 5 5 12 12 26 11 11 11 29 29 30 2 2 3 4 4 4 15 15 33 1 1 1 14 14 35 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 28 28 14 32 32 8 11 16 11 16 16 9 10 17 10 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 29 30 31 30 31 31 3 4 4 15 33 34 33 34 34 14 35 36 35 36 36 117.9914 114.5613 119.2917 116.1293 117.9211 113.3447 110.0734 111.3179 108.388 110.1045 108.2951 108.5815 111.8588 108.5745 106.876 111.5388 108.5918 109.2682 111.3212 109.7483 110.2241 109.5685 110.2459 105.572 111.5437 110.1143 109.8808 110.1552 109.3318 105.6439 112.9044 108.6154 109.6744 109.7997 110.1584 105.4049 113.2377 109.7758 108.2487 109.8178 109.6794 105.8018 112.5699 110.076 109.4366 109.7803 109.1402 105.5952 111.7414 111.6517 111.1188 107.3413 107.3505 107.4001 123.0171 121.7761 115.2068 113.2621 108.7383 107.4122 109.0946 110.9567 107.1742 109.1529 107.7469 107.7144 111.8505 111.9743 108.2309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 28 28 28 6 6 28 28 14 14 32 32 13 13 13 32 32 32 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 8 8 8 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 26 26 26 27 27 27 4 4 4 33 33 33 34 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 9 10 17 9 10 17 2 4 2 4 2 3 2 3 15 33 34 15 33 34 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 12 26 27 12 26 27 12 26 27 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 6 22 23 6 22 23 6 22 23 6 24 25 6 24 25 6 24 25 29 30 31 29 30 31 29 30 31 1 35 36 1 35 36 1 35 36 -80.9697 155.5179 37.7601 67.4719 -56.0404 -173.7982 -14.464 165.4658 -161.3849 18.5449 -13.5066 166.5626 -152.9241 27.1451 -79.7395 41.7158 157.3844 61.5 -177.0447 -61.3761 57.1226 178.5979 -65.5389 179.4968 -59.0279 56.8354 -61.1502 60.3251 176.1883 -56.4195 66.2023 -177.8336 -179.5075 -56.8857 59.0784 61.9105 -175.4677 -59.5036 70.9564 -51.8702 -167.4963 -166.6874 70.486 -45.14 -48.2813 -171.1079 73.2661 -71.2925 166.6789 51.9631 50.5318 -71.4968 173.7874 171.0002 48.9716 -65.7441 73.8123 -49.3127 -164.3528 -49.8917 -173.0167 71.9432 -169.9626 66.9124 -48.1277 -54.9223 66.4381 -177.9091 -176.5023 -55.1419 60.5108 67.7267 -170.9129 -55.2602 53.5867 176.6885 -67.4438 -69.0117 54.0901 169.9578 175.319 -61.5792 54.2885 -61.3649 58.8706 178.7541 61.6273 -178.1371 -58.2537 176.9193 -62.8451 57.0383 -63.9447 176.9169 55.2303 174.8004 55.662 -66.0246 56.9485 -62.1899 176.1235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45527 LenC2= 8199 LenP2D= 26372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.57D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00182 0.00249 0.00412 0.00423 0.00476 0.00496 0.00629 0.00648 0.00923 0.01157 0.01506 0.01791 0.02004 0.03399 0.03566 0.03726 0.03785 0.04133 0.04388 0.04482 0.04713 0.04754 0.04799 0.04811 0.05191 0.05277 0.05427 0.05463 0.05486 0.05513 0.05551 0.05728 0.05764 0.06145 0.07172 0.08213 0.08251 0.08273 0.08306 0.08427 0.08668 0.09098 0.09479 0.12174 0.12429 0.12721 0.13499 0.14814 0.15420 0.15601 0.15879 0.15969 0.16002 0.16003 0.16038 0.16179 0.18173 0.20174 0.21418 0.21911 0.22046 0.22292 0.22629 0.23184 0.25055 0.26528 0.27094 0.27407 0.28005 0.28386 0.28801 0.29390 0.29503 0.29744 0.30496 0.31223 0.31821 0.32094 0.32547 0.32680 0.32775 0.32799 0.32807 0.32843 0.32870 0.32947 0.32970 0.32993 0.33050 0.33109 0.33167 0.33490 0.34133 0.34201 0.34601 0.35597 0.40662 0.43868 0.44288 0.44726 0.86771 RFO step: Lambda=-8.72206547D-08. 1 2 3 0.00144918 0.00000176 0.00000000 0.00000134 0.00000044 0.00000044 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 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 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 3.59964 2.40787 2.79917 2.62387 1.92906 2.65356 2.76055 1.93028 2.93214 2.93183 2.92979 2.10507 2.93337 2.92488 2.08938 2.92054 2.09059 2.09969 2.92736 2.10342 2.09350 2.09699 2.08776 2.09270 2.09338 2.91915 2.09877 2.09736 2.08815 2.09143 2.08927 2.89227 2.09206 2.08998 2.07961 2.07726 2.11897 2.06117 2.09766 2.10215 2.10813 2.04956 1.91935 1.96923 1.87944 1.93190 1.87623 1.88425 1.95615 1.91181 1.85701 1.92806 1.89071 1.91857 1.95802 1.92451 1.90113 1.90759 1.91181 1.85807 1.96170 1.89721 1.91675 1.92944 1.90998 1.84515 1.96116 1.88461 1.89806 1.91064 1.93915 1.86706 1.96394 1.91775 1.88085 1.93389 1.89720 1.86673 1.99967 1.89979 1.89530 1.90919 1.90098 1.85328 1.95038 1.93676 1.93788 1.87999 1.87596 1.87983 2.14469 2.13167 2.00683 1.98305 1.85729 1.92729 1.88411 1.91546 1.89337 1.91980 1.83212 1.83681 1.96037 1.96076 1.94525 -1.35546 2.78125 0.70819 1.67500 -0.47147 -2.54453 0.00059 3.14085 -3.02758 0.11268 -0.03668 3.10623 -2.94189 0.20102 -1.78741 0.28350 2.33496 1.12552 -3.08676 -1.03530 0.95368 3.08427 -1.16592 3.11987 -1.03272 1.00027 -1.08576 1.04484 3.07783 -0.94554 1.19606 -3.07620 -3.13322 -0.99162 1.01930 1.09590 -3.04568 -1.03476 1.12612 -1.01729 -3.02771 -2.99779 1.14198 -0.86844 -0.94865 -3.09206 1.18070 -1.20366 2.97063 0.95056 0.93361 -1.17529 3.08783 3.03598 0.92708 -1.09299 1.23804 -0.92572 -2.95377 -0.92498 -3.08875 1.16639 -3.01060 1.10882 -0.91923 -0.96740 1.12646 -3.09846 -3.10760 -1.01374 1.04452 1.14606 -3.04326 -0.98500 0.95238 3.10718 -1.12949 -1.17095 0.98384 3.03036 3.08688 -1.04151 1.00501 -1.10143 0.99727 3.08740 1.03689 3.13560 -1.05745 3.05550 -1.12898 0.96115 -1.11006 3.13936 0.92977 3.11768 1.08392 -1.12567 1.05718 -0.97658 3.09701 0.00005 -0.00021 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 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 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00015 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00000 0.00003 -0.00004 -0.00013 0.00016 0.00006 0.00023 -0.00020 0.00001 -0.00004 0.00003 -0.00006 0.00005 0.00001 -0.00013 0.00009 -0.00004 0.00000 0.00005 0.00003 0.00003 -0.00004 0.00001 0.00010 -0.00013 0.00002 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00009 0.00013 -0.00004 0.00012 -0.00006 -0.00006 0.00000 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-0.00003 -0.00008 -0.00001 0.00008 0.00000 0.00021 0.00015 0.00000 0.00024 0.00018 0.00003 -0.00008 0.00027 -0.00011 0.00024 -0.00005 -0.00040 0.00002 -0.00033 -0.00059 -0.00045 -0.00056 -0.00064 -0.00050 -0.00061 -0.00001 -0.00005 -0.00007 0.00006 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00003 -0.00008 -0.00009 -0.00004 -0.00015 -0.00015 0.00001 -0.00010 -0.00010 -0.00041 -0.00036 -0.00034 -0.00032 -0.00027 -0.00025 -0.00038 -0.00033 -0.00032 -0.00011 -0.00012 -0.00011 -0.00002 -0.00003 -0.00002 0.00011 0.00010 0.00011 0.00005 0.00003 0.00006 0.00004 0.00003 0.00005 0.00004 0.00003 0.00006 0.00003 0.00006 0.00001 0.00010 0.00013 0.00008 0.00014 0.00017 0.00012 -0.00006 -0.00007 -0.00002 0.00002 0.00002 0.00007 0.00001 0.00001 0.00006 -0.00027 -0.00028 -0.00029 -0.00032 -0.00034 -0.00035 -0.00030 -0.00031 -0.00032 0.00047 0.00049 0.00043 0.00043 0.00046 0.00040 0.00041 0.00044 0.00037 0.00022 -0.00028 -0.00003 0.00002 -0.00002 -0.00005 -0.00003 0.00003 -0.00005 0.00001 0.00002 -0.00002 0.00003 -0.00005 -0.00001 -0.00004 0.00000 0.00000 -0.00007 0.00001 0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00004 0.00005 -0.00001 0.00001 -0.00020 -0.00002 0.00021 0.00002 0.00031 -0.00026 0.00006 -0.00002 0.00002 -0.00005 0.00000 -0.00001 -0.00018 0.00017 -0.00015 0.00004 -0.00004 0.00017 0.00001 -0.00008 0.00010 0.00010 -0.00011 -0.00002 0.00005 -0.00003 0.00002 -0.00005 0.00008 -0.00007 -0.00009 0.00016 -0.00001 0.00011 -0.00007 -0.00009 0.00003 0.00000 -0.00005 0.00000 0.00006 -0.00005 0.00003 -0.00006 0.00000 -0.00005 0.00009 -0.00001 0.00002 0.00006 0.00001 -0.00004 -0.00001 -0.00005 0.00003 0.00014 -0.00016 -0.00018 0.00001 0.00005 0.00033 -0.00008 -0.00011 -0.00011 -0.00005 -0.00014 0.00014 0.00021 -0.00008 -0.00085 -0.00089 -0.00109 -0.00089 -0.00093 -0.00114 0.00012 0.00023 0.00017 0.00029 0.00033 0.00021 0.00000 -0.00012 -0.00247 -0.00216 -0.00227 -0.00208 -0.00177 -0.00188 -0.00003 0.00005 0.00004 -0.00006 0.00001 0.00001 -0.00007 0.00000 0.00000 0.00019 0.00014 0.00005 0.00020 0.00015 0.00007 0.00024 0.00019 0.00011 -0.00061 -0.00052 -0.00047 -0.00058 -0.00049 -0.00044 -0.00061 -0.00052 -0.00048 -0.00001 -0.00019 -0.00017 0.00010 -0.00008 -0.00006 0.00030 0.00012 0.00014 -0.00008 -0.00010 -0.00002 0.00002 -0.00001 0.00008 -0.00006 -0.00009 0.00000 -0.00008 0.00013 0.00005 -0.00006 0.00016 0.00008 -0.00003 0.00019 0.00010 -0.00021 -0.00018 -0.00020 -0.00017 -0.00014 -0.00016 -0.00010 -0.00007 -0.00010 -0.00030 -0.00030 -0.00031 -0.00040 -0.00039 -0.00041 -0.00039 -0.00038 -0.00040 0.00045 0.00051 0.00034 0.00033 0.00039 0.00022 0.00032 0.00038 0.00021 3.59986 2.40760 2.79914 2.62389 1.92904 2.65351 2.76052 1.93031 2.93208 2.93184 2.92980 2.10505 2.93341 2.92484 2.08937 2.92051 2.09059 2.09968 2.92729 2.10342 2.09352 2.09697 2.08781 2.09272 2.09339 2.91909 2.09877 2.09736 2.08816 2.09142 2.08927 2.89218 2.09210 2.09003 2.07960 2.07727 2.11878 2.06115 2.09787 2.10217 2.10844 2.04930 1.91941 1.96921 1.87946 1.93185 1.87623 1.88424 1.95597 1.91198 1.85687 1.92810 1.89067 1.91874 1.95802 1.92443 1.90123 1.90768 1.91170 1.85806 1.96174 1.89718 1.91677 1.92939 1.91005 1.84508 1.96108 1.88477 1.89804 1.91075 1.93907 1.86698 1.96397 1.91775 1.88080 1.93390 1.89726 1.86668 1.99970 1.89974 1.89530 1.90914 1.90108 1.85327 1.95040 1.93682 1.93789 1.87995 1.87595 1.87978 2.14472 2.13181 2.00666 1.98287 1.85729 1.92734 1.88444 1.91539 1.89326 1.91969 1.83206 1.83666 1.96050 1.96097 1.94517 -1.35631 2.78036 0.70710 1.67411 -0.47240 -2.54566 0.00071 3.14109 -3.02740 0.11298 -0.03636 3.10644 -2.94189 0.20091 -1.78987 0.28134 2.33269 1.12345 -3.08853 -1.03718 0.95365 3.08432 -1.16588 3.11981 -1.03271 1.00028 -1.08583 1.04484 3.07783 -0.94535 1.19620 -3.07615 -3.13302 -0.99147 1.01937 1.09614 -3.04549 -1.03465 1.12551 -1.01780 -3.02819 -2.99838 1.14149 -0.86889 -0.94926 -3.09258 1.18023 -1.20366 2.97044 0.95039 0.93372 -1.17537 3.08777 3.03628 0.92720 -1.09285 1.23797 -0.92583 -2.95379 -0.92497 -3.08876 1.16646 -3.01066 1.10874 -0.91923 -0.96748 1.12659 -3.09841 -3.10766 -1.01358 1.04460 1.14603 -3.04308 -0.98490 0.95218 3.10700 -1.12969 -1.17112 0.98370 3.03020 3.08678 -1.04158 1.00491 -1.10174 0.99697 3.08709 1.03650 3.13520 -1.05786 3.05511 -1.12937 0.96075 -1.10961 3.13987 0.93010 3.11801 1.08431 -1.12546 1.05750 -0.97621 3.09721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000017 0.007456 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.201899e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 6 13 28 13 14 32 7 8 11 16 9 10 17 9 18 19 10 20 21 22 23 24 25 12 26 27 29 30 31 15 33 34 35 36 1.9048 1.2742 1.4813 1.3885 1.0208 1.4042 1.4608 1.0215 1.5516 1.5515 1.5504 1.114 1.5523 1.5478 1.1057 1.5455 1.1063 1.1111 1.5491 1.1131 1.1078 1.1097 1.1048 1.1074 1.1078 1.5447 1.1106 1.1099 1.105 1.1067 1.1056 1.5305 1.1071 1.106 1.1005 1.0992 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 13 13 13 14 7 7 7 8 8 11 3 3 3 9 9 10 5 5 5 9 9 18 5 5 5 10 10 20 6 6 6 7 7 22 6 6 6 8 8 24 5 5 5 12 12 26 11 11 11 29 29 30 2 2 3 4 4 4 15 15 33 1 1 1 14 14 35 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 28 28 14 32 32 8 11 16 11 16 16 9 10 17 10 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 29 30 31 30 31 31 3 4 4 15 33 34 33 34 34 14 35 36 35 36 36 121.4083 118.0962 120.1872 120.4442 120.7868 117.4311 109.9708 112.8284 107.6839 110.69 107.4999 107.9595 112.0794 109.5388 106.3991 110.4698 108.3298 109.9261 112.1862 110.2661 108.9266 109.2967 109.5387 106.4598 112.397 108.702 109.8217 110.5487 109.4336 105.719 112.3665 107.9801 108.7505 109.4717 111.105 106.9748 112.5254 109.8789 107.7649 110.8038 108.7016 106.9558 114.5728 108.8502 108.5928 109.3885 108.9183 106.185 111.7488 110.9683 111.0321 107.7154 107.4847 107.7062 122.8817 122.1356 114.9826 113.6203 106.4147 110.4259 107.9518 109.748 108.4823 109.9965 104.9726 105.2412 112.3208 112.3434 111.4548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 28 28 28 6 6 28 28 14 14 32 32 13 13 13 32 32 32 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 8 8 8 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 26 26 26 27 27 27 4 4 4 33 33 33 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 9 10 17 9 10 17 2 4 2 4 2 3 2 3 15 33 34 15 33 34 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 12 26 27 12 26 27 12 26 27 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 6 22 23 6 22 23 6 22 23 6 24 25 6 24 25 6 24 25 29 30 31 29 30 31 29 30 31 1 35 36 1 35 36 1 35 -77.6621 159.354 40.5765 95.9706 -27.0133 -145.7908 0.0337 179.9575 -173.4675 6.4563 -2.1017 177.9738 -168.5577 11.5179 -102.4109 16.2433 133.7831 64.4877 -176.8581 -59.3183 54.6418 176.7159 -66.8022 178.7552 -59.1707 57.3112 -62.2093 59.8648 176.3467 -54.1756 68.5292 -176.2533 -179.5204 -56.8156 58.4019 62.7903 -174.5048 -59.2873 64.5219 -58.2864 -173.4753 -171.761 65.4307 -49.7582 -54.3535 -177.1617 67.6493 -68.9644 170.2046 54.463 53.492 -67.339 176.9194 173.9488 53.1177 -62.6238 70.9346 -53.04 -169.2387 -52.9977 -176.9723 66.829 -172.4946 63.5308 -52.6679 -55.4278 64.5414 -177.5287 -178.0523 -58.0831 59.8468 65.6646 -174.3662 -56.4363 54.5676 178.0284 -64.7149 -67.0907 56.37 173.6268 176.8652 -59.674 57.5827 -63.1075 57.1393 176.8953 59.4097 179.6565 -60.5875 175.0672 -64.686 55.0699 -63.6019 179.8722 53.2717 178.63 62.1041 -64.4964 60.5717 -55.9542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74381 1.22407 0.97349 1.01259 1.07849 0.92287 1.80249 1.78527 1.80100 0.22760 0.22857 0.22771 0.91705 0.70324 0.89848 0.96883 0.57789 0.93652 1.13241 0.85930 0.96654 0.83768 1.24147 1.06552 1.11607 0.42039 0.22652 0.40408 1.15921 0.83109 0.82379 0.74187 0.96814 0.97012 1.15582 0.17828 0.15563 0.42773 1.15925 0.83108 0.82738 0.73648 0.97221 0.95896 1.14971 0.20034 0.13269 0.41287 1.17433 0.81414 0.72414 0.53776 0.87442 0.87958 0.86177 0.02286 0.03264 -0.00050 1.17439 0.81414 0.72893 0.60087 0.83171 0.86201 0.88130 0.04485 0.09627 0.03668 1.17427 0.81419 0.72161 0.62808 0.88738 0.89170 0.89003 0.16244 0.16032 0.15490 1.17428 0.81418 0.72217 0.63102 0.88753 0.88321 0.89514 0.16993 0.14616 0.17266 1.17427 0.81416 0.72219 0.63510 0.89342 0.88755 0.88849 0.13282 0.14229 0.14780 1.17427 0.81416 0.72094 0.64384 0.89742 0.88771 0.88467 0.12715 0.14528 0.15061 1.17429 0.81421 0.72393 0.63254 0.88168 0.88087 0.89953 0.11253 0.15004 0.14569 1.17422 0.81433 0.72558 0.67709 0.89626 0.91725 0.90815 0.18322 0.22390 0.20188 1.17447 0.81439 0.79443 0.14698 0.85346 0.86522 0.78700 0.07548 0.05947 0.15878 1.17433 0.81431 0.73105 0.61625 0.77823 0.96013 0.88794 0.04276 0.26788 0.10631 1.17438 0.81413 0.73508 0.75086 0.95228 0.75467 0.92190 0.23254 0.07231 0.18802 0.51360 0.29506 0.50554 0.24029 0.51587 0.26938 0.51590 0.28981 0.51719 0.29436 0.51532 0.27212 0.51335 0.28452 0.51249 0.25395 0.51234 0.26981 0.51345 0.28433 0.51528 0.28684 0.51519 0.28394 0.50078 0.21635 0.51623 0.26364 0.51486 0.27044 0.51505 0.26552 0.49590 0.22010 0.49966 0.24309 0.50851 0.24678 0.50873 0.22589 0.50515 0.20090 -1.8101 1.3341 -0.3839 2.2811 -97.8976 -104.1782 -100.0603 -1.5265 -5.9610 -2.0507 2.8145 -3.4662 0.6517 -1.5265 -5.9610 -2.0507 -77.0072 -34.5752 -8.0981 -50.2461 -54.3072 -26.4525 -28.3459 -19.2304 -2.1583 -4.9410 -6962.0477 -790.7006 -650.1606 -320.4841 -181.2864 -49.3085 -25.8136 -22.9302 -14.5879 -1364.5884 -1260.5855 -234.5534 -31.9460 -6.5255 -31.0623 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 0 211.5834999999999 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.122607 0.000000 5.203304 2.339336 0.000000 3.243868 2.344956 2.355122 0.000000 8.660370 5.522547 3.736794 5.830046 0.000000 6.578251 2.858790 1.481258 3.744089 3.032164 0.000000 8.060051 4.448827 3.129397 4.972993 1.551620 2.573688 0.000000 7.765542 5.237760 3.105331 5.272323 1.551460 2.575339 2.541440 0.000000 7.597813 3.327793 2.516400 4.471533 2.570430 1.552274 1.545485 2.976891 0.000000 7.270483 4.318399 2.474530 4.790429 2.576466 1.547782 2.978365 1.549092 2.546687 0.000000 9.408582 6.769075 4.892882 6.722875 1.550376 4.470389 2.584144 2.551542 3.958319 3.942409 0.000000 10.617048 7.607318 6.027142 7.770605 2.604185 5.498491 3.178188 3.953305 4.601745 5.175259 1.544749 0.000000 4.447155 1.274191 1.388490 1.404203 4.950304 2.503132 4.040731 4.479499 3.243417 3.765512 6.070250 7.069899 0.000000 2.822209 2.828261 3.714249 1.460821 7.187771 4.986351 6.190720 6.710919 5.591942 6.151713 8.074704 9.026691 2.486878 0.000000 1.904847 3.715722 4.585332 2.503631 8.253932 5.821005 7.405619 7.555078 6.687181 6.839645 9.201116 10.271664 3.452693 1.530523 0.000000 9.504526 5.998058 4.417750 6.634730 1.113957 3.387926 2.167603 2.165022 2.806559 2.814674 2.170166 2.791750 5.605864 7.961889 8.989507 0.000000 6.640172 2.582296 2.083593 3.979127 4.004489 1.105655 3.509727 3.523892 2.170603 2.187364 5.498596 6.458325 2.637282 5.028231 5.688060 4.160729 0.000000 8.930383 5.090915 4.117467 5.773723 2.195577 3.522164 1.106291 3.507088 2.177710 3.983319 2.834051 2.842445 4.853401 6.872780 8.177072 2.502984 4.328599 0.000000 7.342798 4.266849 2.853855 4.318580 2.181852 2.864824 1.111107 2.826026 2.184421 3.394538 2.800370 3.514065 3.649833 5.528740 6.807108 3.085740 3.872154 1.776236 0.000000 7.025629 5.149680 2.858045 4.702820 2.180235 2.895679 2.838670 1.113080 3.419977 2.202062 2.752062 4.243958 4.181886 6.158123 7.004249 3.082648 3.914798 3.846965 2.670096 0.000000 8.479973 6.249066 4.090424 6.218849 2.190882 3.524421 3.504743 1.107834 3.977606 2.183792 2.780438 4.185640 5.478390 7.670617 8.415106 2.490167 4.347659 4.354183 3.839410 1.770421 0.000000 8.534771 4.029144 3.444399 5.461538 2.850096 2.168959 2.182491 3.386234 1.109679 2.823460 4.286467 4.750301 4.153794 6.529619 7.550993 2.631456 2.432042 2.496509 3.098676 4.095079 4.204838 0.000000 7.361861 2.745824 2.716904 4.155284 3.533042 2.175468 2.199710 3.979411 1.104795 3.496106 4.775987 5.264465 2.948445 5.059580 6.247780 3.821352 2.504356 2.530282 2.514793 4.246468 5.024131 1.779833 0.000000 6.796433 4.539051 2.672116 4.741540 3.537828 2.188068 3.986141 2.201049 3.508735 1.107410 4.747974 6.096872 3.883344 6.084827 6.543843 3.826051 2.548600 5.033412 4.225421 2.531053 2.532131 3.830309 4.336466 0.000000 8.234083 4.906751 3.409564 5.733398 2.846046 2.160799 3.380569 2.174233 2.814015 1.107767 4.262587 5.318725 4.585964 7.031237 7.691618 2.630488 2.445957 4.207112 4.067182 3.102893 2.486582 2.637174 3.812806 1.780177 0.000000 8.783505 6.631691 4.702822 6.236156 2.179407 4.626515 2.806368 2.825123 4.235381 4.249882 1.110624 2.181471 5.798348 7.560936 8.706926 3.086602 5.717949 3.155940 2.563712 2.567282 3.186171 4.806085 4.915424 4.933577 4.811316 0.000000 9.877781 7.514987 5.482006 7.386477 2.175490 5.019091 3.524514 2.693463 4.739498 4.164051 1.109873 2.174811 6.756937 8.790776 9.811531 2.536534 6.009611 3.862272 3.776020 2.951530 2.458077 4.969687 5.659231 4.819896 4.394740 1.775523 0.000000 5.075062 3.244418 1.020815 2.528026 3.598667 2.158804 3.254861 2.789160 3.103076 2.597471 4.514365 5.780142 2.096515 3.987044 4.825749 4.445357 2.947478 4.297172 2.773396 2.208529 3.699842 4.064371 3.448818 2.663222 3.674601 4.163191 5.017947 0.000000 10.404641 7.207552 5.888097 7.447638 2.913182 5.438338 2.905739 4.366051 4.334057 5.429636 2.207317 1.105000 6.762468 8.599295 9.932603 3.194333 6.372267 2.277975 3.147860 4.576097 4.833258 4.555220 4.788865 6.408879 5.634472 2.540151 3.107675 5.736603 0.000000 11.313599 7.967480 6.477252 8.395081 2.856509 5.711254 3.546043 4.239281 4.756157 5.303053 2.198794 1.106735 7.549604 9.658477 10.872392 2.589712 6.563884 3.124088 4.156800 4.775327 4.353304 4.643338 5.481001 6.268644 5.213189 3.108797 2.556444 6.345826 1.786097 0.000000 11.242629 8.555861 6.898598 8.523750 3.556311 6.485780 4.185797 4.741818 5.656564 6.086592 2.198740 1.105594 7.941656 9.774589 11.024913 3.795239 7.480810 3.860277 4.352708 4.894415 4.835259 5.850409 6.292493 6.933945 6.273777 2.537276 2.494565 6.540484 1.782546 1.786472 0.000000 2.939962 3.251957 2.550908 1.021459 5.795477 4.029038 5.151287 5.082711 4.873973 4.788469 6.540436 7.699055 2.117423 2.133591 2.858037 6.684881 4.420738 6.028331 4.407589 4.347942 5.935613 5.896424 4.746175 4.615246 5.821499 5.954988 7.105883 2.311915 7.476317 8.390657 8.365923 0.000000 3.801155 2.327980 3.882190 2.067273 7.267001 4.927675 6.123602 6.944179 5.354087 6.266531 8.258071 9.089810 2.510143 1.107069 2.147692 7.940274 4.824428 6.697637 5.583007 6.539300 7.957449 6.200232 4.656384 6.321940 7.030238 7.847198 9.044764 4.391180 8.582609 9.642833 9.906141 2.984779 0.000000 2.997962 3.707493 4.401838 2.117749 7.601324 5.730385 6.561824 7.227090 6.175615 6.867698 8.317242 9.198204 3.289530 1.105971 2.170150 8.454955 5.911687 7.163326 5.765087 6.569056 8.194680 7.173910 5.604433 6.856952 7.797447 7.688074 9.071475 4.514509 8.709458 9.919896 9.861119 2.511452 1.795846 0.000000 2.433653 4.444080 5.596545 3.460200 9.242710 6.791015 8.308906 8.609780 7.562990 7.880201 10.182543 11.192896 4.378715 2.198394 1.100482 9.969017 6.599763 9.013015 7.698907 8.064691 9.491562 8.404903 7.019755 7.611028 8.702330 9.671630 10.833434 5.877154 10.790099 11.800979 11.943703 3.864173 2.526854 2.515117 0.000000 2.436732 3.467601 4.387100 2.759939 8.123344 5.462428 7.360964 7.326878 6.477338 6.425624 9.199162 10.319580 3.333896 2.197723 1.099240 8.762770 5.162597 8.184814 6.903266 6.894097 8.138464 7.238157 6.114990 6.043861 7.191338 8.816206 9.752412 4.743883 10.047050 10.830147 11.132219 3.161484 2.542276 3.102241 1.817779 0.000000 1.0379755 0.1756022 0.1694215 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45527 LenC2= 8167 LenP2D= 26237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.71D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1075.29786210130 -1075.29392289654 0.003939204762 -1075.57036265941 -0.276439762870 -1075.46454902597 0.105813633443 -1075.65747449703 -0.192925471060 -1075.67739603750 -0.019921540473 -1075.67761940557 -0.000223368073 -1075.67768189804 -0.000062492461 -1075.67768814277 -0.000006244730 -1075.67737939495 0.000308747812 -1075.67737959699 -0.000000202041 -1075.67737981418 -0.000000217181 -1075.67737996419 -0.000000150017 -1075.67738000619 -0.000000042002 -1075.67738000728 -0.000000001081 -1075.67738000735 -0.000000000077 -1075.67738000738 -0.000000000030 -1075.67738001 17 1.071579368858e+03 -4.790374416016e+03 1.511211823549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.12128920e-01 5.24891597e-01 -1.51033008e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 7 7 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 1 0.006988237 0.034834836 0.015223106 0.014665877 -0.060976509 -0.000665596 0.001381459 -0.010975230 -0.007082893 0.002761626 -0.009631844 0.006721743 -0.000474644 0.008670186 0.000709037 0.011755958 -0.005112633 0.009247881 -0.005442020 -0.004028522 -0.002461758 -0.003763309 -0.002663068 0.002786072 0.003713746 -0.008511004 -0.006196761 0.003006749 -0.003962451 0.009720698 -0.002003734 0.000159225 0.004474640 -0.003851453 0.002531217 -0.004249162 -0.014757579 0.063368601 -0.000306263 -0.006853392 -0.004885356 -0.015781122 0.000596054 -0.034320783 -0.005447584 0.001922143 0.002302273 -0.000749509 -0.003534004 0.012679113 -0.005264115 0.000982409 -0.000773611 -0.000139562 0.001584051 0.003859007 0.000479074 0.001089612 0.003207357 -0.002834051 -0.000643397 0.000482508 0.000212648 -0.001705568 0.000282366 0.001752584 0.001361756 0.000150261 0.001894239 0.001534565 -0.001520095 -0.001519456 -0.002089274 -0.000108242 -0.001429451 0.002476570 0.000116004 -0.000841113 -0.000506221 -0.000349827 0.001269358 0.002565486 0.004694559 -0.000603808 0.001798675 -0.001933754 -0.005114601 -0.003123275 -0.004433052 0.003953168 -0.004229252 0.004536051 -0.002340094 -0.003344836 0.002461287 -0.000489082 -0.001836701 0.009260235 0.005982727 0.000644805 -0.003491599 0.005360106 -0.002214387 0.001521903 -0.001092306 -0.000456734 0.002560594 -0.005178795 0.063368601 0.010921242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.68992747261 -1075.69000340037 -0.000075927764 -1075.69000288853 0.000000511846 -1075.69002481879 -0.000021930264 -1075.69002416106 0.000000657732 -1075.69002527537 -0.000001114315 -1075.69002537465 -0.000000099279 -1075.69002538153 -0.000000006875 -1075.69002538185 -0.000000000322 -1075.69002538185 -0.000000000005 -1075.69002538189 -0.000000000034 -1075.69002538 11 1.071196876235e+03 -4.762061405618e+03 1.497331840878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -100.688268 -18.717778 -14.018029 -14.013626 -10.016567 -9.958673 -9.944171 -9.932809 -9.897751 -9.897677 -9.896539 -9.890571 -9.885670 -9.883208 -9.881426 -9.166960 -6.992377 -6.979454 -6.978963 -0.946866 -0.846520 -0.831661 -0.765985 -0.750004 -0.700815 -0.671798 -0.668381 -0.643908 -0.583497 -0.564184 -0.549841 -0.537667 -0.518340 -0.510753 -0.492630 -0.450267 -0.427266 -0.419086 -0.403593 -0.399598 -0.393785 -0.388359 -0.379862 -0.371749 -0.363752 -0.348656 -0.347108 -0.338275 -0.330502 -0.327513 -0.323145 -0.309000 -0.303848 -0.299424 -0.290748 -0.272516 -0.260055 -0.257919 -0.255812 -0.254692 -0.212621 -0.202836 -0.200169 -0.031446 0.013797 0.039599 0.080374 0.084662 0.089849 0.099709 0.103122 0.104981 0.112087 0.120114 0.125454 0.126782 0.136108 0.142997 0.146713 0.153422 0.155018 0.161079 0.167424 0.167891 0.179153 0.181560 0.185082 0.190429 0.193624 0.195510 0.209632 0.214027 0.221907 0.228368 0.229923 0.231380 0.246546 0.251081 0.258116 0.265009 0.275430 0.281741 0.285767 0.294884 0.301583 0.312621 0.317742 0.329023 0.336161 0.340149 0.354225 0.364258 0.370283 0.376795 0.383459 0.391924 0.402701 0.404476 0.432674 0.434218 0.457447 0.470483 0.480793 0.489829 0.500868 0.503787 0.514548 0.531108 0.534757 0.545052 0.586388 0.598096 0.609087 0.631253 0.650013 0.680419 0.691673 0.702250 0.714894 0.743179 0.774715 0.793059 0.795047 0.816994 0.825257 0.847088 0.864417 0.881217 0.908070 0.910511 0.946831 0.960785 0.971058 0.988600 0.993911 1.019177 1.045438 1.047500 1.060681 1.078197 1.081212 1.092561 1.102537 1.105945 1.123433 1.124548 1.153387 1.165639 1.180593 1.196710 1.210818 1.214184 1.252452 1.300943 1.322691 1.370893 1.422301 1.444638 1.465028 1.536119 1.706542 5.900993 5.911118 5.923408 8.637736 22.382512 22.462708 22.481103 22.564861 22.596516 22.614497 22.620665 22.667070 22.672782 22.688915 22.703008 31.478697 31.524014 41.569311 217.508271 137.017174 29.118185 22.046390 22.045739 15.960451 15.958014 15.958560 15.960052 15.959164 15.957269 15.957597 15.958312 15.957683 15.957050 15.957557 21.398254 20.480157 20.496874 20.497638 2.310480 2.208776 1.843386 2.378249 1.476246 1.490370 1.837988 1.485583 1.536825 1.660537 1.438537 1.415488 1.613388 1.372871 1.425201 1.220773 1.184658 1.021158 1.161536 1.295797 1.317733 1.133279 1.113737 1.054336 1.192988 1.274280 1.366599 1.785459 1.581711 1.200905 1.339254 1.667832 1.327645 1.191467 1.173619 1.133753 1.102581 2.030186 1.704326 1.367517 2.296379 2.125164 2.214619 1.883101 2.408837 2.249396 1.309597 1.313797 1.035350 1.196010 1.246828 1.232856 1.113972 1.017823 1.230639 1.164505 1.525246 1.154122 1.045045 1.034186 1.313653 1.328678 1.024094 1.301477 1.359594 1.152053 1.494788 1.359224 1.416182 1.119476 1.432102 1.259903 1.332174 1.217285 1.246159 1.672310 1.374566 1.345562 1.260656 1.643387 1.293167 1.438206 1.494260 1.328702 1.603091 1.540496 1.432519 1.518825 1.832736 1.549135 1.735656 1.922857 1.954318 2.094352 1.936415 2.047364 1.950020 2.539903 2.134690 2.148017 2.176528 2.278519 2.321482 2.310920 2.443444 2.487643 2.046134 3.028729 2.002844 2.157584 2.154262 2.310860 2.418452 2.523164 1.982176 2.497670 2.308978 2.432265 2.413994 2.562563 2.733508 2.299363 2.357847 2.775930 2.519816 3.002310 2.788173 2.974999 2.898125 3.010358 2.991508 3.097542 2.990487 2.970666 2.932126 3.053140 2.877244 2.990586 2.932420 2.694357 2.792719 2.733431 2.699098 2.647269 2.718654 2.765808 2.717371 2.643128 2.652931 2.749478 2.862635 2.756432 2.690611 2.680061 2.791081 2.703055 3.048786 3.341961 3.325849 2.934958 3.595963 5.110866 16.522361 16.540031 16.548462 34.750080 57.396267 57.419684 57.408689 57.415192 57.381770 57.407786 57.410269 57.366895 57.388620 57.379973 57.388423 80.072966 80.074612 105.845961 561.683276 1.071196876235D+03 PT2665.600S 2018-03-25T14:43:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N N 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 H -0.029990 -0.269980 -0.411688 -0.380983 0.078862 -0.071131 -0.484931 -0.496274 -0.438093 -0.446054 -0.415289 -0.721878 0.270317 -0.379186 -0.596179 0.191337 0.254165 0.214751 0.194294 0.188453 0.212565 0.202125 0.233554 0.217853 0.202217 0.197877 0.200867 0.282879 0.220129 0.214696 0.219429 0.284001 0.257253 0.244710 0.265376 0.293945 0.00000 -9.95867 -9.94417 -9.93281 -9.89775 -9.89768 -9.89654 -9.89057 -9.88567 -9.88321 -9.88143 -9.16696 -6.99238 -6.97945 -6.97896 -0.94687 -0.84652 -0.83166 -0.76598 -0.75000 -0.70081 -0.67180 -0.66838 -0.64391 -0.58350 -0.56418 -0.54984 -0.53767 -0.51834 -0.51075 -0.49263 -0.45027 -0.42727 -0.41909 -0.40359 -0.39960 -0.39379 -0.38836 -0.37986 -0.37175 -0.36375 -0.34866 -0.34711 -0.33828 -0.33050 -0.32751 -0.32315 -0.30900 -0.30385 -0.29942 -0.29075 -0.27252 -0.26005 -0.25792 -0.25581 -0.25469 -0.21262 -0.20284 -0.20017 -0.03145 0.01380 0.03960 0.08037 0.08466 0.08985 0.09971 0.10312 0.10498 0.11209 0.12011 0.12545 0.12678 0.13611 0.14300 0.14671 0.15342 0.15502 0.16108 0.16742 0.16789 0.17915 0.18156 0.18508 0.19043 0.19362 0.19551 0.20963 0.21403 0.22191 0.22837 0.22992 0.23138 0.24655 0.25108 0.25812 0.26501 0.27543 0.28174 0.28577 0.29488 0.30158 0.31262 0.31774 0.32902 0.33616 0.34015 0.35422 0.36426 0.37028 0.37680 0.38346 0.39192 0.40270 0.40448 0.43267 0.43422 0.45745 0.47048 0.48079 0.48983 0.50087 0.50379 0.51455 0.53111 0.53476 0.54505 0.58639 0.59810 0.60909 0.63125 0.65001 0.68042 0.69167 0.70225 0.71489 0.74318 0.77471 0.79306 0.79505 0.81699 0.82526 0.84709 0.86442 0.88122 0.90807 0.91051 0.94683 0.96079 0.97106 0.98860 0.99391 1.01918 1.04544 1.04750 1.06068 1.07820 1.08121 1.09256 1.10254 1.10595 1.12343 1.12455 1.15339 1.16564 1.18059 1.19671 1.21082 1.21418 1.25245 1.30094 1.32269 1.37089 1.42230 1.44464 1.46503 1.53612 1.70654 5.90099 5.91112 5.92341 8.63774 22.38251 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0.08866 0.59277 -0.32900 -0.49201 -0.03276 -0.53959 0.09871 -0.33224 0.60516 -0.22038 -0.34000 -0.04481 -0.47315 -1.04593 -0.00716 -0.67649 0.89970 -0.02416 -0.30211 0.21403 -0.06725 0.04801 0.25395 0.74824 0.03296 0.58059 0.04177 -1.30292 -1.45247 0.09744 0.19414 -1.37509 0.51464 -0.09336 0.14780 -0.42555 -0.36406 0.01707 0.28944 -0.12872 0.35822 -0.35985 -0.15159 0.27647 -0.53415 -0.02246 -0.32799 0.15514 0.17419 0.09118 0.03564 0.02204 -0.04512 -0.03712 -0.13004 0.00675 0.10879 0.02739 0.00249 0.00070 -0.00941 -0.00559 -0.00101 -0.01060 -0.04922 0.01203 0.00650 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74382 1.22405 0.97379 1.01278 1.07806 0.93196 1.80203 1.78508 1.80041 0.22796 0.22917 0.22816 0.90739 0.69336 0.88628 0.98588 0.63219 0.94899 1.13250 0.85924 0.96843 0.85835 1.25017 1.02595 1.11128 0.44743 0.25043 0.41751 1.15912 0.83121 0.81769 0.71749 0.99753 0.96622 1.15793 0.21945 0.14628 0.42162 1.15910 0.83126 0.81673 0.70544 0.99677 0.97595 1.15090 0.21283 0.15433 0.40062 1.17435 0.81415 0.72396 0.54436 0.87196 0.87642 0.85844 0.03960 0.03304 0.00466 1.17438 0.81415 0.73129 0.58569 0.83255 0.86602 0.88117 0.03849 0.06945 0.03058 1.17429 0.81421 0.72083 0.64167 0.88659 0.88658 0.88560 0.15268 0.15022 0.15473 1.17431 0.81419 0.72151 0.63843 0.88311 0.87647 0.89270 0.15741 0.14519 0.16801 1.17429 0.81417 0.72230 0.64348 0.89029 0.88165 0.88847 0.13387 0.14457 0.14672 1.17428 0.81418 0.72005 0.65852 0.89448 0.88444 0.88369 0.14793 0.14766 0.14848 1.17431 0.81422 0.72347 0.63674 0.88162 0.87755 0.89058 0.11908 0.15252 0.12817 1.17425 0.81436 0.72389 0.68953 0.89158 0.91327 0.89737 0.18957 0.22221 0.19573 1.17449 0.81448 0.79283 0.11695 0.84299 0.85738 0.79297 0.10125 0.05023 0.15218 1.17428 0.81432 0.73229 0.60441 0.78770 0.97664 0.88335 0.01774 0.23873 0.11091 1.17451 0.81408 0.74014 0.75522 0.93778 0.70825 0.92478 0.17666 0.10813 0.20662 0.51517 0.29681 0.51508 0.23002 0.51599 0.27215 0.51255 0.29126 0.51497 0.30969 0.51455 0.27681 0.51307 0.29398 0.51186 0.24147 0.51334 0.27164 0.51265 0.28244 0.51352 0.29366 0.51431 0.28982 0.49843 0.21466 0.51241 0.26688 0.51060 0.27933 0.51100 0.27403 0.49414 0.21365 0.50069 0.23332 0.51197 0.24826 0.50983 0.22647 0.50882 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 Cl O N N 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 H -0.091348 -0.321292 -0.434546 -0.403932 0.059064 -0.023771 -0.467406 -0.471326 -0.439824 -0.473687 -0.398269 -0.711770 0.304260 -0.340363 -0.546170 0.188013 0.254902 0.211861 0.196185 0.175342 0.208637 0.192951 0.246666 0.215018 0.204908 0.192823 0.195864 0.286911 0.220706 0.210066 0.214970 0.292201 0.265993 0.239772 0.263699 0.282893 0.00000 -7.39019254e-01 6.44954290e-01 1.27926751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8784 1.6393 0.3252 2.5142 -100.1386 -106.2726 -98.7026 -2.7513 -6.4064 -2.6271 1.5660 -4.5680 3.0020 -2.7513 -6.4064 -2.6271 -100.7629 -36.2517 -4.5753 -57.8226 -66.8093 -28.7775 -26.3733 -17.6187 3.9468 -5.5520 -7211.8048 -907.2948 -660.9483 -461.7520 -188.1121 -123.2054 -17.6039 -4.8554 -6.0843 -1438.0187 -1275.3509 -256.1833 -27.5537 9.8999 -48.3287 0 -1075.6900254 4.426E-9 3.649E-5 1.1643012,-3.3962027,2.2319016,-2.0455414,-4.763036,-1.9531774 C01 [X(C11H21Cl1N2O1)] -0.7390193 0.6449543 0.1279268 @ 0.000001989 0.000046222 0.000011429 -0.000036761 0.000191554 0.000070005 -0.000000589 0.000051205 -0.000012073 -0.000045311 0.000001153 0.000019500 0.000011897 -0.000017975 -0.000011041 -0.000001731 0.000024864 0.000054237 0.000003610 0.000002956 0.000009920 0.000004587 -0.000008062 0.000004114 -0.000013250 0.000008986 0.000026996 -0.000012629 0.000028931 -0.000030774 -0.000024323 -0.000001330 -0.000023115 0.000021668 0.000000234 0.000004162 0.000053159 -0.000252231 -0.000071219 0.000017382 -0.000011696 0.000039236 -0.000037725 -0.000042694 -0.000031284 0.000001015 0.000010514 0.000001325 0.000006831 0.000001425 -0.000001410 -0.000004460 -0.000004961 0.000003091 0.000008598 -0.000017523 -0.000006513 -0.000000529 0.000005781 -0.000008434 -0.000005399 0.000022538 -0.000008300 0.000006382 -0.000002437 0.000002621 0.000005764 -0.000012512 0.000002522 -0.000001199 0.000017233 0.000006572 0.000002717 0.000011076 0.000009462 0.000002361 -0.000007968 -0.000018104 0.000003296 0.000007997 -0.000014125 -0.000008951 -0.000008279 -0.000001883 0.000000530 -0.000014773 -0.000010994 0.000001076 -0.000003389 -0.000014021 -0.000001206 -0.000014046 -0.000015226 0.000031812 0.000014227 -0.000005147 -0.000007345 -0.000017667 -0.000008768 -0.000002474 -0.000013091 -0.000007393 0.000005564 -0.000004435 0.000018126 0.000013643 0.000008173 0.000016506 211.5834999999999 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278330 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.5834999999999 0 1 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31064.inp" -scrdir="/scratch/" chk=000278330-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278330 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 35 16 14 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 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 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 (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| 0.000370 0.000090 0.081596 0.028839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.656130e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.8426989678 200 456 200 63 63 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 36 36 36 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 0 211.5834999999999 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.122607 0.000000 5.203304 2.339336 0.000000 3.243868 2.344956 2.355122 0.000000 8.660370 5.522547 3.736794 5.830046 0.000000 6.578251 2.858791 1.481258 3.744090 3.032163 0.000000 8.060051 4.448827 3.129397 4.972993 1.551620 2.573688 0.000000 7.765542 5.237760 3.105331 5.272324 1.551460 2.575339 2.541440 0.000000 7.597812 3.327792 2.516399 4.471533 2.570430 1.552274 1.545486 2.976891 0.000000 7.270483 4.318399 2.474530 4.790429 2.576466 1.547782 2.978366 1.549092 2.546687 0.000000 9.408582 6.769074 4.892881 6.722875 1.550376 4.470389 2.584144 2.551542 3.958319 3.942409 0.000000 10.617047 7.607318 6.027141 7.770605 2.604186 5.498491 3.178188 3.953305 4.601745 5.175260 1.544749 0.000000 4.447156 1.274191 1.388491 1.404204 4.950304 2.503133 4.040731 4.479500 3.243416 3.765512 6.070250 7.069899 0.000000 2.822209 2.828260 3.714249 1.460821 7.187770 4.986351 6.190719 6.710919 5.591941 6.151712 8.074704 9.026690 2.486877 0.000000 1.904846 3.715723 4.585332 2.503630 8.253932 5.821005 7.405619 7.555078 6.687180 6.839644 9.201115 10.271664 3.452693 1.530523 0.000000 9.504526 5.998058 4.417749 6.634730 1.113957 3.387926 2.167603 2.165022 2.806560 2.814674 2.170166 2.791750 5.605864 7.961889 8.989507 0.000000 6.640173 2.582296 2.083594 3.979127 4.004489 1.105655 3.509728 3.523892 2.170603 2.187364 5.498596 6.458325 2.637282 5.028230 5.688060 4.160730 0.000000 8.930383 5.090915 4.117467 5.773724 2.195577 3.522164 1.106291 3.507089 2.177710 3.983320 2.834052 2.842446 4.853402 6.872779 8.177072 2.502984 4.328599 0.000000 7.342798 4.266849 2.853855 4.318580 2.181851 2.864823 1.111106 2.826026 2.184420 3.394538 2.800370 3.514065 3.649833 5.528740 6.807108 3.085739 3.872153 1.776236 0.000000 7.025629 5.149680 2.858045 4.702820 2.180234 2.895679 2.838670 1.113080 3.419977 2.202062 2.752062 4.243958 4.181886 6.158123 7.004248 3.082648 3.914798 3.846966 2.670096 0.000000 8.479972 6.249065 4.090423 6.218849 2.190882 3.524420 3.504743 1.107833 3.977606 2.183792 2.780438 4.185640 5.478390 7.670616 8.415105 2.490167 4.347659 4.354183 3.839410 1.770421 0.000000 8.534772 4.029144 3.444399 5.461539 2.850096 2.168959 2.182492 3.386234 1.109680 2.823461 4.286467 4.750301 4.153794 6.529619 7.550993 2.631456 2.432042 2.496509 3.098676 4.095079 4.204838 0.000000 7.361862 2.745824 2.716904 4.155284 3.533042 2.175468 2.199710 3.979411 1.104795 3.496107 4.775986 5.264465 2.948446 5.059580 6.247781 3.821351 2.504356 2.530281 2.514793 4.246468 5.024131 1.779833 0.000000 6.796433 4.539051 2.672116 4.741541 3.537828 2.188068 3.986141 2.201049 3.508736 1.107410 4.747974 6.096872 3.883345 6.084827 6.543843 3.826051 2.548600 5.033412 4.225421 2.531054 2.532131 3.830309 4.336466 0.000000 8.234083 4.906751 3.409564 5.733399 2.846046 2.160799 3.380569 2.174233 2.814015 1.107767 4.262587 5.318725 4.585965 7.031236 7.691618 2.630488 2.445957 4.207112 4.067181 3.102893 2.486582 2.637173 3.812806 1.780177 0.000000 8.783505 6.631691 4.702822 6.236157 2.179407 4.626515 2.806367 2.825123 4.235381 4.249882 1.110623 2.181471 5.798349 7.560936 8.706926 3.086602 5.717949 3.155941 2.563712 2.567282 3.186171 4.806085 4.915424 4.933577 4.811316 0.000000 9.877781 7.514987 5.482006 7.386477 2.175490 5.019090 3.524513 2.693462 4.739498 4.164050 1.109873 2.174811 6.756937 8.790775 9.811531 2.536534 6.009611 3.862272 3.776021 2.951529 2.458077 4.969687 5.659230 4.819895 4.394740 1.775523 0.000000 5.075062 3.244419 1.020815 2.528026 3.598667 2.158804 3.254862 2.789160 3.103076 2.597471 4.514365 5.780142 2.096516 3.987044 4.825749 4.445357 2.947478 4.297172 2.773397 2.208529 3.699842 4.064372 3.448818 2.663222 3.674601 4.163191 5.017946 0.000000 10.404640 7.207552 5.888097 7.447638 2.913182 5.438337 2.905739 4.366050 4.334057 5.429636 2.207317 1.104999 6.762468 8.599294 9.932602 3.194332 6.372267 2.277975 3.147860 4.576096 4.833257 4.555220 4.788865 6.408879 5.634471 2.540151 3.107675 5.736603 0.000000 11.313600 7.967480 6.477252 8.395082 2.856510 5.711254 3.546043 4.239282 4.756158 5.303054 2.198794 1.106735 7.549604 9.658476 10.872392 2.589712 6.563885 3.124089 4.156800 4.775328 4.353304 4.643339 5.481001 6.268645 5.213189 3.108797 2.556444 6.345827 1.786096 0.000000 11.242629 8.555861 6.898598 8.523750 3.556311 6.485779 4.185796 4.741817 5.656564 6.086592 2.198741 1.105593 7.941656 9.774588 11.024913 3.795239 7.480810 3.860277 4.352708 4.894415 4.835259 5.850409 6.292493 6.933945 6.273777 2.537276 2.494566 6.540484 1.782546 1.786471 0.000000 2.939962 3.251957 2.550908 1.021459 5.795476 4.029037 5.151287 5.082711 4.873972 4.788468 6.540436 7.699054 2.117423 2.133591 2.858037 6.684881 4.420737 6.028332 4.407589 4.347942 5.935613 5.896424 4.746175 4.615245 5.821499 5.954989 7.105882 2.311914 7.476317 8.390657 8.365923 0.000000 3.801154 2.327980 3.882190 2.067272 7.267001 4.927676 6.123602 6.944179 5.354087 6.266531 8.258071 9.089810 2.510143 1.107068 2.147692 7.940274 4.824428 6.697637 5.583007 6.539300 7.957449 6.200232 4.656385 6.321940 7.030238 7.847199 9.044764 4.391180 8.582609 9.642834 9.906141 2.984779 0.000000 2.997962 3.707493 4.401838 2.117749 7.601324 5.730385 6.561824 7.227091 6.175614 6.867698 8.317242 9.198204 3.289530 1.105971 2.170150 8.454955 5.911688 7.163327 5.765087 6.569056 8.194679 7.173910 5.604434 6.856953 7.797448 7.688075 9.071475 4.514510 8.709458 9.919897 9.861118 2.511453 1.795845 0.000000 2.433653 4.444081 5.596545 3.460200 9.242710 6.791016 8.308907 8.609781 7.562990 7.880201 10.182543 11.192896 4.378716 2.198395 1.100482 9.969017 6.599763 9.013016 7.698907 8.064691 9.491562 8.404904 7.019755 7.611029 8.702330 9.671631 10.833434 5.877154 10.790100 11.800979 11.943703 3.864174 2.526854 2.515118 0.000000 2.436732 3.467601 4.387101 2.759939 8.123343 5.462428 7.360964 7.326878 6.477338 6.425623 9.199161 10.319580 3.333896 2.197724 1.099241 8.762770 5.162597 8.184814 6.903266 6.894097 8.138463 7.238157 6.114990 6.043861 7.191338 8.816206 9.752412 4.743883 10.047050 10.830147 11.132219 3.161483 2.542276 3.102241 1.817779 0.000000 C11H21ClN2O 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 0 211.5834999999999 AuxInfo=1/0/N:12,11,7,8,9,10,15,14,5,6,13,1,4,3,2/E:(3,4)(5,6)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s6s7;s6s8;s5;s11;s2s3s4;s4;s1s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s12;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0379756 0.1756022 0.1694215 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45527 LenC2= 8167 LenP2D= 26237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.71D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1075.31313064543 -1075.24792880868 0.065201836755 -1075.55179059687 -0.303861788194 -1075.45132040164 0.100470195231 -1075.64792733576 -0.196606934122 -1075.68916666183 -0.041239326064 -1075.68954892408 -0.000382262258 -1075.68967985940 -0.000130935314 -1075.68969207696 -0.000012217565 -1075.69001432480 -0.000322247843 -1075.69001419256 0.000000132242 -1075.69001488797 -0.000000695410 -1075.69001533067 -0.000000442700 -1075.69001542737 -0.000000096702 -1075.69001542963 -0.000000002253 -1075.69001542991 -0.000000000281 -1075.69001542992 -0.000000000007 -1075.69001542993 -0.000000000020 -1075.69001543 18 1.071196837713e+03 -4.762061346630e+03 1.497331794520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085785. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.63D-15 1.00D-09 XBig12= 1.61D+02 4.99D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 5.73D+01 2.40D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 2.02D-01 3.96D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 1.02D-04 7.40D-04. 51 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 4.16D-09 3.76D-06. 3 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 1.37D-13 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.910 0.618 137.045 3.672 -4.583 119.012 223.431 8.811 257.427 14.875 -12.204 188.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2057.300S 2018-03-25T14:52:04.000+02:00 -100.68827 -18.71779 -14.01803 -14.01362 -10.01657 -9.95867 -9.94417 -9.93280 -9.89776 -9.89767 -9.89654 -9.89057 -9.88568 -9.88320 -9.88143 -9.16696 -6.99238 -6.97945 -6.97896 -0.94687 -0.84652 -0.83166 -0.76598 -0.75001 -0.70081 -0.67180 -0.66838 -0.64390 -0.58350 -0.56418 -0.54984 -0.53767 -0.51834 -0.51076 -0.49263 -0.45027 -0.42728 -0.41909 -0.40360 -0.39960 -0.39378 -0.38835 -0.37986 -0.37175 -0.36375 -0.34866 -0.34711 -0.33828 -0.33050 -0.32751 -0.32315 -0.30899 -0.30385 -0.29942 -0.29075 -0.27252 -0.26005 -0.25792 -0.25582 -0.25469 -0.21262 -0.20284 -0.20017 -0.03145 0.01380 0.03960 0.08037 0.08466 0.08985 0.09971 0.10312 0.10498 0.11209 0.12012 0.12544 0.12678 0.13611 0.14300 0.14671 0.15342 0.15502 0.16108 0.16743 0.16789 0.17916 0.18156 0.18509 0.19043 0.19362 0.19551 0.20962 0.21402 0.22191 0.22837 0.22993 0.23138 0.24655 0.25109 0.25809 0.26500 0.27542 0.28175 0.28577 0.29488 0.30156 0.31262 0.31775 0.32902 0.33617 0.34015 0.35423 0.36427 0.37027 0.37679 0.38349 0.39192 0.40270 0.40450 0.43268 0.43422 0.45745 0.47049 0.48080 0.48983 0.50087 0.50378 0.51455 0.53109 0.53476 0.54503 0.58638 0.59809 0.60907 0.63124 0.65000 0.68042 0.69167 0.70225 0.71488 0.74317 0.77472 0.79307 0.79501 0.81700 0.82526 0.84708 0.86441 0.88122 0.90807 0.91053 0.94683 0.96078 0.97105 0.98860 0.99391 1.01919 1.04546 1.04751 1.06069 1.07819 1.08121 1.09256 1.10253 1.10594 1.12343 1.12456 1.15338 1.16565 1.18059 1.19670 1.21082 1.21418 1.25246 1.30094 1.32270 1.37089 1.42229 1.44463 1.46503 1.53613 1.70655 5.90099 5.91114 5.92340 8.63773 22.38251 22.46270 22.48110 22.56486 22.59651 22.61450 22.62067 22.66707 22.67278 22.68891 22.70301 31.47870 31.52402 41.56930 217.50827 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 Cl O N N 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 H -0.091349 -0.321263 -0.434513 -0.404019 0.059210 -0.023758 -0.467551 -0.471259 -0.439688 -0.473634 -0.398580 -0.711578 0.304280 -0.340285 -0.546206 0.187981 0.254882 0.211875 0.196200 0.175305 0.208601 0.192907 0.246680 0.214958 0.204898 0.192896 0.195918 0.286868 0.220686 0.210037 0.214944 0.292207 0.265981 0.239765 0.263704 0.282900 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 Cl O N N C C C C C C C C C C C -0.091349 -0.321263 -0.147645 -0.111812 0.247190 0.231125 -0.059476 -0.087354 -0.000101 -0.053777 -0.009765 -0.065911 0.304280 0.165461 0.000397 0.00000 7.08118700e-01 -6.88234043e-01 5.76792526e-02 1.71910044e+02 6.18097167e-01 1.37045076e+02 3.67186006e+00 -4.58324406e+00 1.19012182e+02 -8.1934 -6.1136 -0.0017 0.0012 0.0018 10.4177 20.0271 32.9407 38.1814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6675 29.1198 38.1166 61.3438 79.2112 83.3515 102.0847 141.8237 181.9158 197.5610 227.4424 234.4039 244.7476 292.6665 331.8374 352.6841 371.1467 387.0911 420.4476 441.1412 467.7423 471.4497 500.5945 531.2239 592.4550 648.0031 697.6864 715.0152 749.7715 775.5872 809.5173 821.6988 861.1863 895.1983 913.2798 923.4749 940.5208 970.9769 978.9542 1002.8898 1016.9064 1041.7389 1043.9843 1057.6741 1092.3201 1100.1695 1110.3536 1137.1025 1149.8925 1159.1862 1183.7133 1193.8311 1216.2807 1229.2141 1241.3676 1257.9463 1271.2776 1286.9702 1298.4678 1306.1618 1315.9449 1325.8846 1333.3178 1341.4132 1347.7346 1363.5922 1365.6397 1373.0240 1391.2968 1429.9101 1439.7100 1450.7651 1459.3139 1463.2398 1467.8003 1470.0431 1475.5371 1479.7366 1488.9922 1502.1989 1622.9777 2927.5769 2940.1413 2954.1715 2962.6465 2975.6425 2977.3638 2981.7116 2996.1325 3004.5357 3016.1058 3026.6455 3036.4662 3041.6005 3054.2330 3056.7574 3063.9495 3068.5788 3078.4900 3152.5005 3541.3473 3550.0851 5.2621 4.1517 6.3964 4.9680 3.0495 2.5621 2.9544 2.7657 3.5891 2.6377 1.7472 2.8394 2.1593 2.0697 1.4749 1.8009 2.5047 2.7599 2.1941 2.3908 2.7720 2.8224 2.5205 1.3994 4.1851 2.8633 3.8288 8.4533 1.4741 1.4994 1.8297 2.1383 2.4148 2.3086 1.8763 1.6329 2.1374 1.7836 2.4688 1.8899 1.5546 2.1612 2.0730 2.1526 1.5465 1.6145 1.5502 2.0691 1.9076 1.7826 1.9675 1.5061 1.3658 1.4565 1.3701 1.2404 1.2571 1.2517 1.2413 1.3186 1.5134 1.4272 1.5315 1.4502 1.4786 1.4129 1.3774 1.3247 1.2102 1.1506 1.1024 1.4116 1.0836 1.1245 1.0848 1.0884 1.1114 1.0806 1.0597 2.1702 5.1441 1.0768 1.0691 1.0609 1.0659 1.0643 1.0368 1.0627 1.0592 1.0992 1.0935 1.0864 1.0962 1.1014 1.0883 1.0974 1.0707 1.0992 1.0989 1.1118 1.0775 1.0768 0.0006 0.0021 0.0055 0.0110 0.0113 0.0105 0.0181 0.0328 0.0700 0.0607 0.0533 0.0919 0.0762 0.1044 0.0957 0.1320 0.2033 0.2436 0.2285 0.2741 0.3573 0.3696 0.3721 0.2327 0.8655 0.7084 1.0981 2.5463 0.4882 0.5314 0.7065 0.8506 1.0552 1.0900 0.9221 0.8205 1.1139 0.9908 1.3940 1.1200 0.9472 1.3819 1.3312 1.4188 1.0872 1.1514 1.1261 1.5763 1.4861 1.4113 1.6243 1.2647 1.1905 1.2966 1.2439 1.1564 1.1970 1.2215 1.2330 1.3254 1.5441 1.4782 1.6042 1.5375 1.5824 1.5478 1.5135 1.4714 1.3802 1.3861 1.3463 1.7504 1.3596 1.4185 1.3769 1.3858 1.4256 1.3941 1.3842 2.8854 7.9834 5.4376 5.4451 5.4549 5.5123 5.5524 5.4153 5.5669 5.6020 5.8463 5.8609 5.8638 5.9548 6.0033 5.9817 6.0415 5.9224 6.0981 6.1361 6.5098 7.9620 7.9961 0.9562 0.1623 0.5202 15.3636 2.7237 3.4513 4.3960 6.7806 0.6734 1.0130 1.0114 4.7445 1.7051 4.6574 6.3661 25.6687 1.4610 3.4543 2.7451 1.7548 9.2367 1.8033 7.4960 199.1123 30.6811 12.7942 6.2023 13.9334 3.3750 0.9890 2.7157 15.5258 8.2554 6.8908 6.1033 3.3155 17.9138 17.6064 8.1058 7.2904 1.0335 1.7048 1.3307 2.9490 0.6469 1.6660 2.7898 7.6894 8.0693 0.8518 7.4069 2.3048 46.2903 28.5106 141.2645 1.0465 8.3005 10.4988 12.8041 17.6031 38.8897 13.9617 4.8420 1.5638 0.2795 1.6787 3.9529 3.3844 14.8345 38.4686 15.7159 77.8636 5.6315 9.5707 7.1459 19.9731 7.8662 32.4446 14.1747 629.9264 166.9085 1.6050 29.6267 42.8857 49.3614 32.3608 34.1270 25.5408 48.3153 10.0193 81.1334 43.0415 39.0565 67.9925 7.6306 31.0825 21.6832 53.5258 57.0909 16.7384 18.0189 16.8458 17 8 7 7 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 1 -0.03 0.14 0.16 -0.05 -0.08 -0.01 -0.01 -0.10 -0.11 0.00 -0.09 -0.15 0.02 0.01 0.02 -0.05 -0.10 -0.02 0.05 0.04 0.02 -0.02 -0.08 -0.05 -0.02 -0.01 0.05 -0.08 -0.14 -0.03 0.10 0.08 0.00 0.13 0.18 0.08 -0.02 -0.09 -0.08 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