Gaussian 09 GINC-KIMIK2077 CBGUSER 000180182 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 375.6999999999997 0 1 AuxInfo=1/0/N:28,26,27,15,13,24,25,14,16,17,20,21,10,23,9,11,7,22,19,12,8,18,1,6,5,4,3,2/E:(2,3)(6,7)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.3,17.3,18.3,19.3,20.3,22.3,24.1,26.1/rA:45ClOOO1NN1C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5;s7;s9;s3s10;s7;s12;s13s14;s11;s11;s2s4s5;s3;s16;s17;s1s20s21;s6s8;s19;s19;s24;s25;s26s27;s8;s9;s9;s10;s13;s14;s15;s5;s16;s17;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3780.inp" -scrdir="/scratch/" chk=000180182.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180182 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 35 16 16 16 14 14 12 12 12 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 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 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 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 R45 R46 R47 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 24 24 25 25 26 26 27 27 28 22 8 18 12 19 18 9 18 36 23 8 10 13 23 29 11 30 31 12 32 16 17 14 15 33 15 34 35 20 37 21 38 24 25 22 39 22 40 26 41 27 42 28 43 28 44 45 1.7248 1.4622 1.3995 1.389 1.4013 1.2125 1.4867 1.391 1.0227 1.1534 1.5139 1.3998 1.3996 1.4699 1.127 1.5091 1.1202 1.1153 1.3984 1.0905 1.4016 1.4044 1.4064 1.402 1.0885 1.393 1.0888 1.0911 1.3979 1.0896 1.3958 1.0947 1.3983 1.4017 1.3965 1.0899 1.3979 1.0907 1.3979 1.0878 1.3959 1.0876 1.3992 1.0906 1.4006 1.0901 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 9 9 18 8 8 10 2 2 2 7 7 23 5 5 5 11 11 30 7 7 12 9 9 16 3 3 10 7 7 15 12 12 15 13 13 14 11 11 20 11 11 21 2 2 4 3 3 24 16 16 22 17 17 22 1 1 20 19 19 26 19 19 27 24 24 28 25 25 28 26 26 27 2 3 5 5 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 19 18 36 36 10 13 13 7 23 29 23 29 29 11 30 31 30 31 31 12 32 32 16 17 17 10 14 14 15 33 33 15 34 34 14 35 35 20 37 37 21 38 38 4 5 5 24 25 25 22 39 39 22 40 40 20 21 21 26 41 41 27 42 42 28 43 43 28 44 44 27 45 45 116.0716 119.8656 117.9498 116.3112 118.0237 119.7339 119.2758 120.9902 105.8708 106.2859 109.1739 111.7019 113.023 110.4326 112.1342 108.9483 107.1861 110.3712 111.8167 106.14 117.9583 120.4145 121.6115 120.4086 119.4832 120.1082 124.1671 113.3882 122.3274 119.6959 120.7517 119.5523 118.2986 119.7803 121.9205 120.7283 119.5912 119.6804 120.1996 120.39 119.4102 120.2425 119.8671 119.8902 122.7046 107.8804 129.2733 123.0587 113.8481 122.8875 118.7119 120.6746 120.6135 118.6754 120.6819 120.6427 118.9507 118.9873 122.062 117.8846 121.1496 120.9607 117.9454 120.1352 121.9174 120.5367 119.4856 119.9773 120.4595 119.6148 119.9255 120.2842 119.8732 119.8423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 6 6 23 23 8 8 1 1 -1 -2 179.8971 estimate D2E/DX2|estimate D2E/DX2 180.0286 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 18 18 18 8 8 19 19 12 12 18 18 18 36 36 36 9 9 36 36 10 10 10 13 13 13 8 8 13 13 8 8 10 10 5 5 30 30 31 31 7 7 32 32 9 9 17 17 9 9 16 16 3 3 10 10 7 7 33 33 12 12 34 34 11 11 37 37 11 11 38 38 3 3 25 25 3 3 24 24 16 16 39 39 17 17 40 40 19 19 41 41 19 19 42 42 24 24 43 43 25 25 44 44 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 8 8 8 18 18 12 12 19 19 9 9 9 9 9 9 18 18 18 18 8 8 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 7 23 29 4 5 10 14 24 25 11 30 31 11 30 31 2 4 2 4 2 23 29 2 23 29 12 32 12 32 15 33 15 33 16 17 16 17 16 17 3 14 3 14 20 37 20 37 21 38 21 38 15 34 15 34 14 35 14 35 13 35 13 35 22 39 22 39 22 40 22 40 26 41 26 41 27 42 27 42 1 21 1 21 1 20 1 20 28 43 28 43 28 44 28 44 27 45 27 45 26 45 26 45 136.1213 -104.9603 14.1603 3.3257 -172.7133 27.7349 -156.133 41.3111 -143.7699 82.1719 -40.3058 -154.7515 -66.6661 170.8562 56.4105 -163.8753 20.4309 -15.5745 168.7317 42.6781 -72.5951 162.1384 -137.4427 107.2841 -17.9824 179.5461 -1.8701 -0.3309 178.2529 -179.7624 0.3257 0.1152 -179.7966 102.636 -77.3695 -135.6976 44.2969 -17.7897 162.2048 176.0182 0.22 -2.5477 -178.3459 179.7965 -0.0381 -0.198 179.9674 -179.9357 0.2593 0.0589 -179.7462 -176.1046 3.643 0.1082 179.8558 0.2269 -179.943 -179.8602 -0.0301 -0.3333 179.8367 179.9248 0.0948 0.1708 -179.8578 -179.993 -0.0217 0.1023 -179.8465 179.9072 -0.0415 174.6882 -4.4924 0.2237 -178.9569 -174.8054 4.6844 0.1234 179.6132 -179.9822 -0.0065 0.0463 -179.978 179.8459 -0.1298 -0.2053 179.819 -0.2245 179.9876 178.9578 -0.8301 -0.4737 179.709 -179.9539 0.2289 -0.1183 -179.9318 179.6685 -0.145 0.4786 -179.7078 -179.7046 0.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 270 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 45 45 45 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= 21321 NPrTT= 109449 LenC2= 16682 LenP2D= 50713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.24D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00238 0.00383 0.00680 0.00799 0.01489 0.01517 0.01652 0.01751 0.01924 0.01976 0.02017 0.02045 0.02048 0.02060 0.02071 0.02088 0.02090 0.02092 0.02092 0.02102 0.02103 0.02107 0.02107 0.02111 0.02112 0.02114 0.02120 0.02123 0.02125 0.02130 0.02131 0.02136 0.02179 0.02430 0.02719 0.04865 0.06332 0.06449 0.07052 0.07584 0.07677 0.09203 0.10135 0.12849 0.13580 0.15620 0.15768 0.15907 0.15984 0.15996 0.16000 0.16000 0.16000 0.16002 0.16005 0.16011 0.16013 0.16049 0.16060 0.20123 0.20887 0.21567 0.21997 0.22002 0.22014 0.22051 0.22344 0.23099 0.23394 0.23487 0.23536 0.23643 0.24103 0.24582 0.24873 0.25006 0.25130 0.25275 0.26704 0.27901 0.29987 0.30938 0.31467 0.31865 0.31962 0.32064 0.34216 0.34288 0.34443 0.34684 0.34735 0.34757 0.34804 0.34816 0.34870 0.34934 0.34965 0.35026 0.35037 0.35117 0.35316 0.37085 0.37693 0.41514 0.41658 0.41718 0.41817 0.41871 0.42172 0.44007 0.44321 0.45038 0.45276 0.45393 0.45572 0.45585 0.45640 0.45760 0.45885 0.46095 0.46206 0.46286 0.46441 0.47856 0.48148 0.49677 0.88708 1.22141 RFO step: Lambda=-9.19258922D-09. 1 2 3 0.00169803 0.00000180 0.00000000 0.00000107 0.00000013 0.00000013 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 R45 R46 R47 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 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 3.44631 2.84420 2.68880 2.66755 2.68938 2.37929 2.78025 2.58885 1.93024 2.25258 2.87759 2.67398 2.67664 2.78457 2.09407 2.88287 2.08992 2.09246 2.66943 2.06902 2.67546 2.67991 2.67267 2.66998 2.06965 2.66410 2.06726 2.06901 2.67183 2.07240 2.66711 2.07067 2.67188 2.66665 2.65913 2.06671 2.66322 2.06682 2.66978 2.06815 2.66882 2.06745 2.67317 2.06981 2.67356 2.07006 2.06917 1.98781 2.12602 2.13254 2.09255 2.05808 2.11195 2.06620 2.10461 1.93145 1.84578 1.86320 1.98965 1.91548 1.91317 1.97286 1.84922 1.91858 1.93328 1.91576 1.87055 2.07850 2.10131 2.10336 2.09955 2.10877 2.07455 2.15927 2.01215 2.10986 2.08520 2.09022 2.10766 2.08395 2.07391 2.12533 2.10417 2.09271 2.08627 2.11274 2.09309 2.07735 2.11066 2.09008 2.08244 2.16498 1.90061 2.21755 2.14147 2.02113 2.11702 2.07015 2.11013 2.10290 2.07242 2.10936 2.10141 2.07897 2.07837 2.12583 2.07442 2.10620 2.10252 2.08001 2.07867 2.12449 2.10539 2.08085 2.09694 2.10122 2.08540 2.09656 2.08820 2.09679 2.09820 3.15153 3.15927 1.71255 -2.40780 -0.37111 0.04290 -3.10738 0.46423 -2.74333 0.72935 -2.50190 2.17636 0.05601 -1.95961 -0.97162 -3.09198 1.17559 3.13793 -0.01267 0.00262 3.13520 1.50739 -0.57042 -2.72392 -1.60318 2.60220 0.44870 -3.11741 0.01869 -0.00752 3.12857 3.10722 -0.01884 -0.00348 -3.12954 2.34732 -0.82162 -1.86364 1.25061 0.19855 -2.97039 3.08343 0.01134 -0.05266 -3.12474 3.10809 -0.03324 -0.00668 3.13516 -3.11158 0.03083 0.00305 -3.13772 -3.08173 0.05984 -0.00407 3.13750 0.01092 -3.14036 3.13682 -0.01446 -0.00719 -3.13913 3.13442 0.00249 0.00527 3.14120 -3.13658 -0.00065 0.00186 3.14054 -3.14055 -0.00187 3.06341 -0.06818 0.01630 -3.11530 -3.06296 0.07428 -0.00967 3.12757 3.13814 -0.00017 0.00219 -3.13612 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0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00019 0.00016 0.00014 0.00009 0.00015 -0.00006 -0.00005 -0.00022 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-0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00011 0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00009 -0.00003 0.00007 -0.00002 -0.00006 -0.00005 0.00001 0.00000 0.00000 -0.00011 0.00011 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 -0.00005 0.00002 0.00004 0.00010 -0.00008 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00047 0.00048 0.00045 -0.00025 -0.00021 -0.00031 -0.00033 -0.00037 -0.00033 0.00042 0.00042 0.00046 0.00041 0.00041 0.00045 -0.00002 0.00002 -0.00001 0.00003 0.00037 0.00035 0.00039 0.00029 0.00027 0.00030 -0.00019 -0.00018 -0.00010 -0.00009 0.00010 0.00004 0.00002 -0.00005 0.00215 0.00202 0.00215 0.00202 0.00204 0.00190 0.00008 0.00010 0.00007 0.00009 -0.00017 -0.00017 -0.00004 -0.00004 0.00014 0.00019 0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00007 0.00000 0.00014 0.00007 -0.00007 -0.00001 -0.00006 0.00000 0.00005 -0.00001 0.00005 -0.00001 0.00002 0.00007 -0.00003 0.00002 0.00007 0.00006 0.00003 0.00002 -0.00006 -0.00005 -0.00001 0.00000 -0.00013 -0.00002 -0.00007 0.00004 0.00010 -0.00001 0.00005 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 3.44633 2.84415 2.68885 2.66751 2.68935 2.37929 2.78016 2.58882 1.93023 2.25255 2.87758 2.67395 2.67665 2.78459 2.09409 2.88291 2.08993 2.09247 2.66944 2.06901 2.67546 2.67988 2.67266 2.66996 2.06964 2.66411 2.06726 2.06901 2.67183 2.07240 2.66713 2.07067 2.67188 2.66666 2.65912 2.06670 2.66319 2.06681 2.66979 2.06815 2.66880 2.06745 2.67316 2.06981 2.67356 2.07006 2.06917 1.98785 2.12613 2.13258 2.09252 2.05807 2.11199 2.06616 2.10462 1.93148 1.84578 1.86320 1.98964 1.91548 1.91315 1.97295 1.84919 1.91865 1.93326 1.91570 1.87050 2.07850 2.10131 2.10336 2.09944 2.10888 2.07454 2.15930 2.01213 2.10985 2.08520 2.09020 2.10768 2.08396 2.07391 2.12532 2.10416 2.09273 2.08625 2.11276 2.09309 2.07734 2.11066 2.09013 2.08239 2.16493 1.90063 2.21759 2.14157 2.02105 2.11700 2.07013 2.11013 2.10292 2.07241 2.10935 2.10142 2.07895 2.07837 2.12585 2.07441 2.10624 2.10248 2.08003 2.07866 2.12449 2.10540 2.08082 2.09695 2.10122 2.08540 2.09656 2.08819 2.09679 2.09821 3.15158 3.15922 1.71302 -2.40732 -0.37066 0.04265 -3.10758 0.46392 -2.74366 0.72898 -2.50223 2.17679 0.05643 -1.95914 -0.97121 -3.09157 1.17604 3.13791 -0.01265 0.00261 3.13523 1.50776 -0.57006 -2.72353 -1.60289 2.60247 0.44900 -3.11760 0.01851 -0.00762 3.12848 3.10732 -0.01880 -0.00347 -3.12959 2.34948 -0.81960 -1.86148 1.25263 0.20059 -2.96849 3.08351 0.01144 -0.05259 -3.12465 3.10792 -0.03342 -0.00672 3.13512 -3.11144 0.03102 0.00306 -3.13767 -3.08173 0.05983 -0.00408 3.13748 0.01100 -3.14036 3.13696 -0.01439 -0.00727 -3.13914 3.13436 0.00249 0.00531 3.14119 -3.13653 -0.00066 0.00188 3.14060 -3.14058 -0.00185 3.06348 -0.06812 0.01632 -3.11527 -3.06302 0.07423 -0.00968 3.12757 3.13801 -0.00019 0.00212 -3.13608 -3.14156 -0.00336 0.00289 3.14109 -0.01029 3.13632 3.12133 -0.01525 -0.00313 -3.14113 -3.14026 0.00493 -0.00214 -3.14110 3.13439 -0.00457 0.00896 -3.13527 -3.13626 0.00270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.009653 0.001698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.262043e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 24 24 25 25 26 26 27 27 28 22 8 18 12 19 18 9 18 36 23 8 10 13 23 29 11 30 31 12 32 16 17 14 15 33 15 34 35 20 37 21 38 24 25 22 39 22 40 26 41 27 42 28 43 28 44 45 1.8237 1.5051 1.4229 1.4116 1.4232 1.2591 1.4712 1.37 1.0214 1.192 1.5228 1.415 1.4164 1.4735 1.1081 1.5256 1.1059 1.1073 1.4126 1.0949 1.4158 1.4181 1.4143 1.4129 1.0952 1.4098 1.0939 1.0949 1.4139 1.0967 1.4114 1.0958 1.4139 1.4111 1.4072 1.0937 1.4093 1.0937 1.4128 1.0944 1.4123 1.094 1.4146 1.0953 1.4148 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 9 9 18 8 8 10 2 2 2 7 7 23 5 5 5 11 11 30 7 7 12 9 9 16 3 3 10 7 7 15 12 12 15 13 13 14 11 11 20 11 11 21 2 2 4 3 3 24 16 16 22 17 17 22 1 1 20 19 19 26 19 19 27 24 24 28 25 25 28 26 26 27 2 3 5 5 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 19 18 36 36 10 13 13 7 23 29 23 29 29 11 30 31 30 31 31 12 32 32 16 17 17 10 14 14 15 33 33 15 34 34 14 35 35 20 37 37 21 38 38 4 5 5 24 25 25 22 39 39 22 40 40 20 21 21 26 41 41 27 42 42 28 43 43 28 44 44 27 45 45 113.8932 121.8122 122.1855 119.8941 117.9195 121.0059 118.3845 120.5855 110.6642 105.7552 106.7538 113.9986 109.7487 109.6166 113.0367 105.9526 109.9265 110.7687 109.7652 107.1745 119.0891 120.3964 120.5138 120.2954 120.8236 118.8629 123.7169 115.2877 120.8861 119.4732 119.7605 120.7602 119.4016 118.8262 121.7722 120.5598 119.9034 119.5344 121.0512 119.9253 119.0235 120.9319 119.753 119.3151 124.0445 108.8971 127.0563 122.6972 115.8023 121.2963 118.6106 120.9015 120.4871 118.7409 120.8572 120.4017 119.1165 119.082 121.8013 118.8552 120.6765 120.4658 119.176 119.0989 121.7246 120.6299 119.2239 120.1455 120.3909 119.4846 120.1242 119.645 120.137 120.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 6 23 8 1 -1 180.5693 -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 18 18 18 8 8 19 19 12 12 18 18 18 36 36 36 9 9 36 36 10 10 10 13 13 13 8 8 13 13 8 8 10 10 5 5 30 30 31 31 7 7 32 32 9 9 17 17 9 9 16 16 3 3 10 10 7 7 33 33 12 12 34 34 11 11 37 37 11 11 38 38 3 3 25 25 3 3 24 24 16 16 39 39 17 17 40 40 19 19 41 41 19 19 42 42 24 24 43 43 25 25 44 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 8 8 8 18 18 12 12 19 19 9 9 9 9 9 9 18 18 18 18 8 8 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 7 23 29 4 5 10 14 24 25 11 30 31 11 30 31 2 4 2 4 2 23 29 2 23 29 12 32 12 32 15 33 15 33 16 17 16 17 16 17 3 14 3 14 20 37 20 37 21 38 21 38 15 34 15 34 14 35 14 35 13 35 13 35 22 39 22 39 22 40 22 40 26 41 26 41 27 42 27 42 1 21 1 21 1 20 1 20 28 43 28 43 28 44 28 44 27 45 27 45 26 45 26 98.1218 -137.957 -21.2631 2.4578 -178.0396 26.5983 -157.1812 41.7887 -143.3485 124.6964 3.2091 -112.2771 -55.67 -177.1573 67.3565 179.7904 -0.726 0.1499 179.6335 86.3671 -32.6824 -156.0692 -91.8553 149.0951 25.7084 -178.6142 1.0707 -0.4308 179.2541 178.0306 -1.0794 -0.1995 -179.3095 134.4918 -47.0751 -106.7784 71.6547 11.3759 -170.1909 176.6675 0.6499 -3.017 -179.0347 178.0806 -1.9048 -0.3829 179.6317 -178.2804 1.7667 0.1748 -179.7781 -176.57 3.4287 -0.2331 179.7656 0.6258 -179.9294 179.7267 -0.8285 -0.4121 -179.8589 179.5892 0.1424 0.3018 179.9773 -179.7127 -0.0372 0.1068 179.9396 -179.9401 -0.1073 175.5205 -3.9067 0.9338 -178.4933 -175.4948 4.2559 -0.5539 179.1968 179.8024 -0.0096 0.1254 -179.6865 -180.0039 -0.1919 0.1625 179.9746 -0.589 179.6984 178.8394 -0.8732 -0.1785 -179.9734 -179.9225 0.2827 -0.122 -179.971 179.588 -0.2611 0.5118 -179.6393 -179.6947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 375.6999999999997 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6.630539 0.000000 4.641770 4.636871 9.855784 4.082594 2.499696 7.460742 6.885889 5.949203 1.525550 7.798657 0.000000 13.055807 4.543480 1.411605 5.815546 6.314551 5.014897 2.437467 3.844303 7.536522 1.412603 8.808919 0.000000 11.556047 3.329778 4.230154 3.464622 4.776851 4.838925 1.416415 2.525011 5.747970 2.459286 7.123473 2.822531 0.000000 13.451268 5.059873 2.387162 5.781142 6.568203 5.993347 2.826675 4.348783 7.606925 2.459039 9.003364 1.414314 2.451374 0.000000 12.739108 4.553749 3.688896 4.737875 5.874748 5.912727 2.443725 3.826421 6.773766 2.831599 8.216382 2.438331 1.412894 1.409780 0.000000 4.106650 5.902436 10.856869 5.367697 3.684325 8.786313 8.102229 7.266975 2.551645 8.948012 1.415791 9.873917 8.281608 10.028247 9.272242 0.000000 4.106486 4.693413 10.209717 4.289195 3.011239 6.983400 7.073287 5.896903 2.560379 7.996731 1.418148 9.155052 7.477910 9.479552 8.705089 2.440082 0.000000 7.909794 1.422851 6.679204 1.259066 1.369962 4.598824 3.332265 2.454497 2.487686 4.413148 3.605115 5.481403 3.650413 5.689050 4.891003 4.895786 3.837698 0.000000 14.238412 6.033461 1.423160 7.815332 7.933014 5.443741 4.397609 5.418877 9.289060 2.996738 10.374328 2.477092 5.183976 3.687729 4.889995 11.407661 10.578612 7.253702 0.000000 2.793452 6.976101 12.060484 6.526602 4.867404 9.586202 9.291812 8.338835 3.858323 10.113527 2.463438 11.107131 9.558850 11.338252 10.601858 1.413873 2.829813 6.051140 12.519275 0.000000 2.794744 5.974897 11.472128 5.662728 4.371863 7.947509 8.398264 7.162228 3.861343 9.271114 2.461863 10.463777 8.862514 10.848244 10.102190 2.827198 1.411373 5.221323 11.757802 2.460964 0.000000 1.823708 6.983030 12.319654 6.625411 5.118808 9.192297 9.398607 8.269897 4.343250 10.235006 2.818062 11.350901 9.791748 11.686098 10.950552 2.425800 2.427142 6.160785 12.658725 1.407151 1.409313 0.000000 10.184278 2.375070 5.283523 3.976319 4.557651 1.192014 2.513018 1.473531 5.919904 2.943257 6.690463 4.329249 3.749382 5.153832 4.912982 8.026796 6.378489 3.549877 5.265037 8.945315 7.484475 8.685015 0.000000 14.370713 6.113684 2.489672 7.880911 8.221321 4.752667 4.448237 5.261139 9.628377 3.177843 10.648764 3.052434 5.358968 4.266421 5.277024 11.787149 10.678208 7.401467 1.413897 12.843679 11.820955 12.837843 4.805829 0.000000 14.668604 6.878986 2.401027 8.811655 8.610713 6.381037 5.555699 6.491859 9.954899 4.144844 10.966865 3.637983 6.371012 4.780389 6.038215 11.897146 11.212297 8.114008 1.411130 12.964327 12.328734 13.143919 6.287373 2.462367 0.000000 14.914012 7.015898 3.758406 8.932763 9.132745 5.148326 5.641215 6.227832 10.579183 4.407603 11.476861 4.433707 6.666372 5.676000 6.673716 12.610611 11.393653 8.376967 2.433740 13.577355 12.440865 13.478562 5.497271 1.412788 2.828983 0.000000 15.206970 7.693636 3.702104 9.763308 9.488705 6.677830 6.548258 7.295706 10.881247 5.148028 11.777266 4.854942 7.501587 6.070157 7.288022 12.719495 11.899296 9.014248 2.434927 13.697840 12.928398 13.775795 6.828040 2.834208 1.412276 2.445910 0.000000 15.323882 7.756447 4.235036 9.820341 9.730304 6.123485 6.588361 7.182066 11.172543 5.259977 12.017606 5.180432 7.633276 6.450106 7.565405 13.058172 11.984553 9.135150 2.815957 13.990595 12.980813 13.935160 6.479742 2.456308 2.453116 1.414581 1.414787 0.000000 9.831520 2.110635 5.877177 2.240728 3.794175 3.205562 2.164966 1.108134 4.870253 3.430372 5.883412 4.582329 2.627965 4.829277 4.026979 7.245200 5.771119 2.451404 6.333318 8.305832 7.042483 8.194570 2.120293 6.094686 7.481630 7.078940 8.300009 8.124161 0.000000 6.622897 3.896963 8.846735 2.422069 2.069313 6.978978 5.624445 4.897102 1.105935 6.756906 2.178743 7.638709 5.508249 7.562419 6.565034 3.196950 2.958438 2.507545 9.572192 4.431212 4.259126 4.832604 5.988069 9.838711 10.363201 10.853413 11.333413 11.561808 4.596996 0.000000 6.623890 4.257956 8.652096 3.599871 2.121572 7.584922 6.001918 5.518361 1.107280 6.872989 2.166989 7.614779 5.962725 7.589991 6.804014 2.629954 3.459658 3.160843 9.400738 4.040866 4.625930 4.831289 6.602060 9.892668 9.985672 10.894507 10.984245 11.408760 5.547768 1.781111 0.000000 11.738229 3.387334 2.762317 5.303735 5.470293 3.107237 2.183757 2.777020 6.885861 1.094878 7.900078 2.182841 3.451959 3.451497 3.926413 9.051194 7.973458 4.691234 2.740766 10.124219 9.160669 10.151169 2.646103 2.752376 3.742567 3.750766 4.528349 4.534635 3.789953 7.131371 7.195304 0.000000 11.101772 3.404174 5.324991 2.787042 4.514324 5.192510 2.178473 2.712062 5.290522 3.447690 6.667771 3.917688 1.095210 3.446668 2.185999 7.840926 7.015669 3.323420 6.260825 9.112442 8.404103 9.335866 4.058179 6.366246 7.447521 7.637211 8.556460 8.643854 2.385086 4.864400 5.569728 4.351756 0.000000 14.410421 6.115517 2.565393 6.777992 7.523173 7.004037 3.920316 5.442551 8.501564 3.438629 9.925050 2.165404 3.452618 1.093948 2.192784 10.887016 10.472480 6.705364 3.929733 12.220310 11.845792 12.634994 6.213980 4.651904 4.873388 6.028208 6.199228 6.694006 5.905766 8.459743 8.390993 4.339510 4.365747 0.000000 13.215299 5.369377 4.555506 5.136675 6.426465 6.895123 3.437216 4.700124 7.139019 3.926467 8.628073 3.429713 2.176565 2.169788 1.094872 9.623428 9.203571 5.474476 5.827909 10.985022 10.613223 11.407907 5.868359 6.244321 6.941763 7.650307 8.226523 8.540570 4.718018 6.815649 7.089840 5.021275 2.518922 2.525607 0.000000 6.866088 2.351276 7.176596 3.230178 1.021438 5.367620 4.601425 3.851075 2.169303 5.231603 2.827612 6.254529 5.165249 6.685628 6.193845 3.848559 3.261753 2.056829 7.608753 4.926537 4.474590 5.160220 4.552211 7.949150 8.148852 8.767865 8.954891 9.242577 4.253468 3.002296 2.591680 5.227070 5.100599 7.622856 6.851538 0.000000 4.962809 6.236272 10.815689 5.652730 3.972877 9.330182 8.257128 7.603254 2.757219 9.066936 2.180893 9.863066 8.316659 9.918704 9.175788 1.096669 3.437401 5.203393 11.463779 2.169395 3.923833 3.417308 8.491362 11.961128 11.912138 12.849590 12.810694 13.255750 7.618508 3.393476 2.375553 9.250076 7.897986 10.702237 9.450454 4.139407 0.000000 4.964289 4.005341 9.625319 3.655288 2.780674 6.031780 6.349865 5.064182 2.767185 7.311229 2.180398 8.536019 6.822762 8.902487 8.122244 3.435013 1.095752 3.253156 9.945309 3.925557 2.169569 3.419713 5.456844 9.932347 10.661793 10.632183 11.318955 11.304689 4.880775 2.978035 3.823256 7.269542 6.362512 9.934814 8.669511 3.112074 4.346512 0.000000 2.922780 7.955596 12.875136 7.503361 5.802996 10.623600 10.233880 9.343978 4.737464 11.020908 3.456823 11.959886 10.462344 12.162194 11.443893 2.187091 3.923440 7.029558 13.357370 1.093658 3.449020 2.176627 9.976786 13.747547 13.740530 14.482701 14.483150 14.839107 9.333797 5.309320 4.729097 11.040158 10.024704 13.003493 11.789808 5.818964 2.507688 5.019171 0.000000 2.922535 6.358309 11.891264 6.141529 5.060958 7.884427 8.767178 7.425423 4.743184 9.627184 3.455797 10.890377 9.319203 11.348281 10.618012 3.920879 2.184410 5.737498 12.077412 3.448149 1.093713 2.177713 7.562476 12.022233 12.669492 12.554830 13.179278 13.122856 7.273388 5.054981 5.597901 9.441121 8.866318 12.379187 11.174200 5.137062 5.017490 2.508887 4.346508 0.000000 14.205314 5.782837 2.753963 7.333375 7.966782 4.307595 3.906146 4.717928 9.346621 2.850959 10.404859 2.850526 4.737144 3.910043 4.732950 11.609646 10.394301 7.004824 2.185359 12.685931 11.570276 12.646036 4.297375 1.094420 3.453652 2.182115 3.928493 3.448900 5.416327 9.441553 9.676181 2.639405 5.682488 4.404828 5.675032 7.821644 11.814942 9.587041 13.628211 11.747939 0.000000 14.712250 7.116964 2.584514 8.985748 8.636815 7.096781 5.875847 6.890795 9.905708 4.517453 10.947827 3.851767 6.561511 4.820660 6.105608 11.781045 11.320825 8.256031 2.165601 12.877060 12.449061 13.167211 6.872662 3.442824 1.094048 3.922729 2.194630 3.454636 7.888180 10.358225 9.815897 4.259059 7.632885 4.783606 6.933448 8.151507 11.701234 10.860309 13.591970 12.872712 4.342665 0.000000 15.150797 7.364435 4.651375 9.212970 9.553433 5.028936 6.037788 6.461641 11.006852 4.956540 11.850257 5.138925 7.083561 6.331782 7.204562 13.041453 11.648471 8.724610 3.425044 13.961922 12.654791 13.762901 5.558199 2.169476 3.924270 1.095298 3.440553 2.181035 7.217938 11.228541 11.415099 4.286522 7.979549 6.742241 8.170544 9.231236 13.355795 10.820391 14.904776 12.680756 2.502508 5.017955 0.000000 15.658726 8.482248 4.570803 10.605536 10.150726 7.578957 7.490688 8.211108 11.517745 6.094697 12.362259 5.776496 8.439015 6.951918 8.195123 13.227118 12.514080 9.788363 3.426843 14.168502 13.494582 14.275402 7.749034 3.929627 2.171951 3.440502 1.095429 2.181100 9.245566 12.041567 11.566248 5.460421 9.494221 7.013202 9.112143 9.544170 13.288252 11.994225 14.904408 13.760114 5.023881 2.526834 4.349060 0.000000 15.857373 8.581043 5.329666 10.696541 10.547181 6.692670 7.551133 8.028852 12.000994 6.260681 12.764393 6.257884 8.644822 7.534755 8.629265 13.798933 12.655305 9.983367 3.910908 14.665724 13.581078 14.545163 7.195381 3.446951 3.445105 2.180662 2.181715 1.094959 8.961436 12.419299 12.272918 5.467796 9.632237 7.779315 9.611034 10.017542 14.040556 11.967674 15.511939 13.661183 4.352043 4.363389 2.514386 2.515639 0.000000 0.3155936 0.0494557 0.0465542 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= 300 300 300 300 300 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 21321 NPrTT= 109449 LenC2= 15478 LenP2D= 47031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.26D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 286 286 286 286 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1641.66572754174 -1641.63705327326 0.028674268479 -1641.94142797766 -0.304374704397 -1641.98255372916 -0.041125751497 -1642.11005198680 -0.127498257646 -1642.11721314529 -0.007161158486 -1642.11886792794 -0.001654782649 -1642.11902246068 -0.000154532740 -1642.11907991010 -0.000057449424 -1642.11913867416 -0.000058764054 -1642.11914361408 -0.000004939924 -1642.11914040610 0.000003207977 -1642.11914485900 -0.000004452895 -1642.11914496509 -0.000000106093 -1642.11914497034 -0.000000005252 -1642.11914497068 -0.000000000341 -1642.11914497070 -0.000000000022 -1642.11914497071 -0.000000000008 -1642.11914497 18 1.636343338022e+03 -8.724598448336e+03 3.007716547318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05155372e-01 -1.61280003e-01 1.65241210e+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 44 45 17 8 8 8 7 7 6 6 6 6 6 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 -0.027484456 -0.024603095 -0.027948184 0.002679321 -0.013711855 0.006332451 0.004154187 -0.001073833 0.003195972 -0.030353052 0.052357925 -0.021572610 -0.010731391 0.008995714 -0.010507054 -0.008168673 -0.043028150 -0.077550542 -0.004814320 0.009217827 -0.005909262 0.000640637 0.006379823 0.000102085 0.001720211 0.010725153 0.014984374 -0.002048523 -0.005274611 0.000326088 0.003691699 0.006056893 0.009582414 0.008823352 0.004976304 0.002582863 -0.001007633 0.006290874 -0.002174782 0.000354529 0.001153974 -0.000229951 0.006383745 0.011256948 -0.001011014 0.000212470 -0.002183475 0.004154343 0.002824982 0.008240892 -0.004757624 0.019673989 -0.048959510 0.036491233 0.004330811 0.001906399 0.011049683 -0.001480547 -0.006649101 0.004321417 0.000617132 0.004026531 -0.006399047 0.013284163 0.011723544 0.013790711 0.006815485 0.043737505 0.066796259 0.000467663 0.002957519 -0.004313097 0.000086154 -0.001253905 0.000010315 -0.003215331 -0.003643122 -0.010058782 -0.000064075 -0.008262673 0.008848142 -0.002310960 -0.011198014 -0.001506268 0.005642449 -0.011004120 -0.000870892 0.006846239 -0.008991216 -0.001269956 -0.000055036 0.000041006 -0.006586633 -0.000438364 -0.001115398 0.000420120 -0.002946793 0.003474344 -0.001857560 0.002396537 -0.001435961 0.001354515 0.001520795 0.002391300 -0.000040981 0.004220404 0.002071775 -0.000980423 0.000776709 -0.000804909 0.004540681 -0.000363628 0.000611912 0.000264874 -0.001665004 -0.002549451 0.000016274 -0.001006506 0.000143293 -0.002082831 0.000259322 0.002598339 -0.003046111 0.001257647 0.002650701 0.002694378 -0.000647230 -0.000896100 -0.003055951 0.000030742 -0.002717051 0.002740264 -0.000909851 -0.004630946 -0.000869900 0.077550542 0.014445487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1642.14294522484 -1642.14301518944 -0.000069964597 -1642.14318351559 -0.000168326149 -1642.14318434242 -0.000000826830 -1642.14318410625 0.000000236166 -1642.14318782916 -0.000003722902 -1642.14318836334 -0.000000534180 -1642.14318837336 -0.000000010026 -1642.14318837421 -0.000000000849 -1642.14318837444 -0.000000000235 -1642.14318837446 -0.000000000015 -1642.14318837 11 1.634998319241e+03 -8.521192763391e+03 2.906791788632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 Cl O O O N N C C C C C 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 -0.006484 -0.311175 -0.293569 -0.255879 -0.334502 0.039463 0.517652 -0.214354 -0.596380 -0.497910 0.501376 0.344367 -0.477739 -0.406283 -0.183944 -0.409498 -0.347501 0.309763 0.353061 -0.205028 -0.216864 -0.149672 -0.172011 -0.369738 -0.401840 -0.208880 -0.194982 -0.252827 0.291596 0.257977 0.235884 0.302318 0.246427 0.268884 0.235724 0.319603 0.241305 0.276658 0.256630 0.259946 0.277626 0.264616 0.237712 0.233691 0.234781 0.00000 -14.03228 -10.06459 -10.01490 -9.98364 -9.97820 -9.97514 -9.96295 -9.96179 -9.94221 -9.93888 -9.93298 -9.93227 -9.93172 -9.92940 -9.92468 -9.92465 -9.92172 -9.91954 -9.91650 -9.91645 -9.91595 -9.91394 -9.91135 -9.18856 -7.01432 -7.00061 -7.00023 -1.02573 -0.99202 -0.94695 -0.87833 -0.85188 -0.82009 -0.80290 -0.78336 -0.77520 -0.74237 -0.70973 -0.70268 -0.70206 -0.68653 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97459 1.01043 1.08818 0.92827 1.78627 1.79952 1.80173 0.22861 0.22802 0.22738 0.71335 0.87723 0.91047 0.64904 0.92074 0.94003 1.13245 0.85922 0.95342 0.90842 1.02563 1.15543 1.21782 0.25581 0.36585 0.42252 1.13226 0.85941 0.93897 0.90939 1.18892 1.05270 1.20880 0.39029 0.22942 0.40148 1.13252 0.85920 0.97162 0.85914 1.23002 1.03869 1.11603 0.43430 0.25227 0.39867 1.15909 0.83124 0.82103 0.69938 1.00764 1.00072 1.12025 0.19575 0.18715 0.34872 1.16047 0.82958 0.95634 0.76039 0.82327 0.94020 0.93534 0.21782 0.18526 0.18609 1.17438 0.81396 0.75553 0.38726 0.84977 0.92131 0.82102 -0.09091 -0.25370 0.08386 1.17438 0.81392 0.73901 0.68598 0.80453 0.93154 0.84584 0.00040 0.12158 0.07584 1.17426 0.81419 0.72734 0.70446 0.80490 0.90416 0.94807 0.05851 0.14875 0.24148 1.17429 0.81393 0.74513 0.58467 0.85805 0.94114 0.84285 0.13287 0.23611 0.19381 1.17440 0.81404 0.75607 0.38515 0.88690 0.79294 0.90520 -0.11600 0.15890 -0.26010 1.17446 0.81399 0.77530 0.30929 0.82199 0.85544 0.85348 0.06943 -0.13399 0.11415 1.17436 0.81404 0.75013 0.58218 0.88101 0.91408 0.82536 0.16826 0.13997 0.19020 1.17436 0.81408 0.75110 0.56917 0.88911 0.89312 0.84099 0.18104 0.06017 0.21734 1.17441 0.81413 0.75610 0.52465 0.85691 0.93178 0.81734 0.04143 0.12831 0.15246 1.17440 0.81406 0.75255 0.55676 0.89770 0.78706 0.92611 0.08679 0.23425 0.20166 1.17439 0.81403 0.75263 0.55885 0.91446 0.78375 0.91369 0.14121 0.19734 0.10496 1.17452 0.81431 0.80241 0.13062 0.82194 0.83741 0.81009 0.08270 0.08980 0.11503 1.17447 0.81403 0.77527 0.31920 0.82530 0.78868 0.91349 0.19947 -0.09523 -0.06370 1.17438 0.81409 0.75397 0.51977 0.92258 0.79089 0.90232 0.12386 0.18176 0.01612 1.17438 0.81408 0.75415 0.52182 0.88944 0.79587 0.93025 -0.02864 0.20995 0.14605 1.17452 0.81400 0.75226 0.64282 0.78117 0.81665 0.93159 -0.01232 0.20293 0.00423 1.17462 0.81368 0.78431 0.34363 0.78983 0.86359 0.86126 0.21975 0.15633 0.18675 1.17434 0.81412 0.75111 0.52375 0.79366 0.93301 0.90326 0.22818 0.15298 0.08179 1.17436 0.81411 0.75149 0.54937 0.78921 0.89395 0.94096 0.22851 0.04801 0.19590 1.17443 0.81415 0.75710 0.52541 0.76216 0.89617 0.94119 0.21819 -0.02820 0.14059 1.17443 0.81417 0.75766 0.51646 0.76359 0.91698 0.91998 0.22454 0.10666 -0.00079 1.17441 0.81419 0.75434 0.53205 0.77720 0.92084 0.90884 0.23966 0.12015 0.00610 0.49750 0.21186 0.50369 0.22837 0.51340 0.25090 0.50933 0.20263 0.51193 0.21870 0.51083 0.22578 0.51497 0.25022 0.48748 0.17815 0.51475 0.24606 0.51307 0.23536 0.51129 0.23065 0.51103 0.22982 0.51257 0.22167 0.51153 0.23125 0.51494 0.25205 0.51545 0.25375 0.51522 0.25271 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 44 45 Cl O O O N N C C C C C 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 -0.051696 -0.296578 -0.311638 -0.292457 -0.370969 0.005237 0.537520 -0.193023 -0.526134 -0.522855 0.502498 0.346464 -0.439595 -0.390476 -0.197535 -0.431337 -0.355316 0.321185 0.349017 -0.199746 -0.207366 -0.107841 -0.193742 -0.356209 -0.385865 -0.201181 -0.193680 -0.247767 0.290639 0.267946 0.235699 0.288035 0.269374 0.263393 0.234808 0.334369 0.239194 0.251568 0.258058 0.259151 0.265759 0.257223 0.233004 0.230797 0.232070 0.00000 1.35403084e-01 3.32831671e-01 1.36192806e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3442 0.8460 3.4617 3.5801 -177.3811 -162.7627 -166.2101 -5.9011 -10.1305 0.2977 -8.5964 6.0219 2.5745 -5.9011 -10.1305 0.2977 380.6234 -29.4485 63.7718 164.1367 1.9830 63.1287 42.1054 16.3296 38.6002 -12.2736 -27075.8410 -3170.2241 -1619.2408 1180.9835 -946.2758 1343.4118 -132.2872 -260.5577 -214.1892 -4410.4794 -3978.8881 -787.3971 113.9267 -54.1858 452.2863 0 -1642.1431884 6.447E-9 7.998E-6 -6.3912355,4.4771392,1.9140963,-4.3873491,-7.5317718,0.2213504 C01 [X(C22H17Cl1N2O3)] 0.1354031 0.3328317 1.3619281 @ -0.000008350 -0.000004559 0.000000219 0.000010285 0.000004892 -0.000006335 -0.000010198 -0.000011984 -0.000011403 0.000005006 0.000009015 -0.000003342 0.000007635 0.000021004 -0.000001194 -0.000004926 0.000022087 0.000021902 0.000004206 -0.000018343 0.000000218 0.000003630 0.000003775 0.000007276 0.000010334 -0.000012577 0.000003185 -0.000006443 0.000006666 -0.000004545 -0.000010362 -0.000007636 -0.000013236 0.000012887 -0.000001622 0.000006498 0.000005123 0.000011106 0.000008307 0.000003632 -0.000006548 0.000000279 -0.000009838 -0.000001723 -0.000004252 0.000004361 0.000003371 0.000002020 0.000006671 0.000006062 0.000015052 -0.000021613 -0.000019044 0.000009938 0.000001258 0.000022496 -0.000003507 -0.000013284 -0.000002252 0.000000172 -0.000013231 -0.000001931 -0.000004474 0.000024409 0.000015087 0.000006286 0.000001882 -0.000023799 -0.000023770 -0.000003855 -0.000000536 0.000003502 0.000003180 -0.000008631 0.000000798 -0.000000052 -0.000007561 0.000002868 -0.000001513 0.000005077 0.000002964 -0.000000991 0.000000878 -0.000006213 -0.000001331 0.000001421 -0.000003180 0.000005595 -0.000000649 0.000001557 -0.000002321 -0.000001224 0.000000658 -0.000000311 -0.000000082 0.000001169 -0.000000229 -0.000003017 -0.000001427 -0.000000482 0.000000347 -0.000001673 0.000002515 -0.000001111 0.000000061 -0.000002985 0.000005246 -0.000000005 -0.000000044 0.000000181 -0.000001362 -0.000002726 -0.000003051 -0.000000671 0.000002808 0.000000840 -0.000000253 0.000001452 0.000000941 0.000004458 0.000001005 -0.000003700 -0.000002919 0.000000072 -0.000000522 -0.000001787 -0.000000917 0.000001054 -0.000001349 -0.000000590 -0.000000058 -0.000001411 -0.000001357 0.000000615 -0.000001077 375.6999999999997 AuxInfo=1/0/N:28,26,27,15,13,24,25,14,16,17,20,21,10,23,9,11,7,22,19,12,8,18,1,6,5,4,3,2/E:(2,3)(6,7)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.3,17.3,18.3,19.3,20.3,22.3,24.1,26.1/rA:45ClOOO1NN1C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5;s7;s9;s3s10;s7;s12;s13s14;s11;s11;s2s4s5;s3;s16;s17;s1s20s21;s6s8;s19;s19;s24;s25;s26s27;s8;s9;s9;s10;s13;s14;s15;s5;s16;s17;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000180182 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H17ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.6999999999997 0 1 AuxInfo=1/0/N:28,26,27,15,13,24,25,14,16,17,20,21,10,23,9,11,7,22,19,12,8,18,1,6,5,4,3,2/E:(2,3)(6,7)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.3,17.3,18.3,19.3,20.3,22.3,24.1,26.1/rA:45ClOOO1NN1C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5;s7;s9;s3s10;s7;s12;s13s14;s11;s11;s2s4s5;s3;s16;s17;s1s20s21;s6s8;s19;s19;s24;s25;s26s27;s8;s9;s9;s10;s13;s14;s15;s5;s16;s17;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24788.inp" -scrdir="/scratch/" chk=000180182-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180182 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 35 16 16 16 14 14 12 12 12 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 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 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 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| 0.000089 0.000030 0.078958 0.025820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.563121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2337.2594370979 322 752 322 102 102 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 45 45 45 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 0 0 375.6999999999997 AuxInfo=1/0/N:28,26,27,15,13,24,25,14,16,17,20,21,10,23,9,11,7,22,19,12,8,18,1,6,5,4,3,2/E:(2,3)(6,7)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.3,17.3,18.3,19.3,20.3,22.3,24.1,26.1/rA:45ClOOO1NN1C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5;s7;s9;s3s10;s7;s12;s13s14;s11;s11;s2s4s5;s3;s16;s17;s1s20s21;s6s8;s19;s19;s24;s25;s26s27;s8;s9;s9;s10;s13;s14;s15;s5;s16;s17;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.652033 0.000000 13.984863 5.638652 0.000000 8.365235 2.369727 7.133735 0.000000 6.897465 2.272422 7.383087 2.353902 0.000000 10.564012 3.406982 5.755944 5.061912 5.488623 0.000000 11.102455 2.490305 3.758264 3.538940 4.431981 3.566799 0.000000 9.909371 1.505086 5.045989 2.757972 3.642803 2.665417 1.522753 0.000000 6.166910 3.681074 8.637519 2.922289 1.471248 6.855840 5.664456 4.932738 0.000000 11.901060 3.313851 2.490345 4.844173 5.306958 3.685401 1.415009 2.557523 6.630539 0.000000 4.641770 4.636870 9.855784 4.082593 2.499696 7.460742 6.885888 5.949202 1.525550 7.798657 0.000000 13.055808 4.543481 1.411606 5.815546 6.314551 5.014897 2.437467 3.844303 7.536522 1.412603 8.808919 0.000000 11.556047 3.329778 4.230154 3.464622 4.776850 4.838924 1.416415 2.525011 5.747970 2.459286 7.123472 2.822531 0.000000 13.451269 5.059874 2.387162 5.781142 6.568203 5.993347 2.826676 4.348783 7.606925 2.459039 9.003364 1.414314 2.451374 0.000000 12.739109 4.553749 3.688896 4.737875 5.874747 5.912727 2.443725 3.826421 6.773767 2.831600 8.216382 2.438330 1.412894 1.409780 0.000000 4.106650 5.902436 10.856869 5.367697 3.684326 8.786313 8.102228 7.266975 2.551644 8.948012 1.415791 9.873917 8.281608 10.028247 9.272242 0.000000 4.106487 4.693413 10.209717 4.289195 3.011239 6.983400 7.073287 5.896903 2.560378 7.996731 1.418148 9.155052 7.477910 9.479551 8.705089 2.440082 0.000000 7.909794 1.422851 6.679204 1.259066 1.369961 4.598825 3.332265 2.454497 2.487686 4.413148 3.605115 5.481402 3.650412 5.689050 4.891003 4.895786 3.837698 0.000000 14.238412 6.033461 1.423160 7.815333 7.933014 5.443741 4.397610 5.418878 9.289061 2.996739 10.374328 2.477093 5.183976 3.687729 4.889995 11.407661 10.578612 7.253702 0.000000 2.793452 6.976101 12.060485 6.526602 4.867405 9.586202 9.291812 8.338834 3.858323 10.113528 2.463438 11.107131 9.558850 11.338253 10.601859 1.413874 2.829814 6.051141 12.519276 0.000000 2.794745 5.974896 11.472127 5.662727 4.371863 7.947509 8.398263 7.162227 3.861343 9.271113 2.461863 10.463777 8.862513 10.848244 10.102189 2.827199 1.411373 5.221323 11.757802 2.460964 0.000000 1.823709 6.983030 12.319654 6.625411 5.118809 9.192298 9.398607 8.269897 4.343249 10.235007 2.818062 11.350901 9.791748 11.686098 10.950552 2.425801 2.427143 6.160785 12.658726 1.407151 1.409313 0.000000 10.184279 2.375071 5.283523 3.976320 4.557651 1.192013 2.513019 1.473532 5.919905 2.943257 6.690464 4.329249 3.749383 5.153833 4.912982 8.026796 6.378489 3.549878 5.265037 8.945316 7.484475 8.685015 0.000000 14.370714 6.113685 2.489672 7.880912 8.221321 4.752667 4.448238 5.261139 9.628378 3.177843 10.648764 3.052435 5.358969 4.266422 5.277025 11.787149 10.678208 7.401467 1.413897 12.843679 11.820955 12.837844 4.805829 0.000000 14.668605 6.878986 2.401028 8.811655 8.610713 6.381037 5.555700 6.491860 9.954900 4.144844 10.966864 3.637984 6.371012 4.780389 6.038215 11.897146 11.212296 8.114008 1.411130 12.964327 12.328733 13.143919 6.287373 2.462366 0.000000 14.914013 7.015899 3.758405 8.932764 9.132745 5.148326 5.641215 6.227832 10.579184 4.407602 11.476861 4.433708 6.666372 5.676000 6.673716 12.610611 11.393653 8.376968 2.433740 13.577356 12.440865 13.478562 5.497271 1.412788 2.828983 0.000000 15.206970 7.693636 3.702104 9.763308 9.488705 6.677830 6.548258 7.295706 10.881248 5.148028 11.777265 4.854943 7.501586 6.070156 7.288021 12.719494 11.899295 9.014248 2.434927 13.697840 12.928397 13.775795 6.828040 2.834208 1.412275 2.445910 0.000000 15.323882 7.756447 4.235035 9.820341 9.730303 6.123484 6.588361 7.182065 11.172543 5.259976 12.017606 5.180432 7.633276 6.450106 7.565405 13.058171 11.984553 9.135149 2.815957 13.990594 12.980812 13.935159 6.479741 2.456307 2.453116 1.414580 1.414787 0.000000 9.831520 2.110635 5.877177 2.240728 3.794174 3.205562 2.164966 1.108133 4.870254 3.430371 5.883412 4.582329 2.627965 4.829278 4.026979 7.245200 5.771118 2.451403 6.333318 8.305832 7.042483 8.194570 2.120293 6.094686 7.481630 7.078940 8.300009 8.124160 0.000000 6.622897 3.896963 8.846735 2.422069 2.069313 6.978979 5.624445 4.897102 1.105935 6.756907 2.178742 7.638710 5.508249 7.562420 6.565035 3.196950 2.958437 2.507545 9.572193 4.431212 4.259126 4.832604 5.988070 9.838712 10.363202 10.853414 11.333413 11.561807 4.596996 0.000000 6.623890 4.257955 8.652096 3.599871 2.121572 7.584922 6.001918 5.518360 1.107280 6.872990 2.166989 7.614779 5.962725 7.589991 6.804014 2.629953 3.459658 3.160842 9.400738 4.040866 4.625930 4.831289 6.602061 9.892668 9.985672 10.894507 10.984245 11.408760 5.547767 1.781112 0.000000 11.738229 3.387334 2.762317 5.303735 5.470292 3.107236 2.183756 2.777019 6.885861 1.094877 7.900078 2.182841 3.451958 3.451497 3.926412 9.051193 7.973458 4.691234 2.740766 10.124219 9.160668 10.151169 2.646103 2.752377 3.742568 3.750767 4.528349 4.534635 3.789952 7.131371 7.195304 0.000000 11.101772 3.404175 5.324991 2.787042 4.514323 5.192511 2.178473 2.712062 5.290522 3.447691 6.667771 3.917688 1.095210 3.446668 2.186000 7.840927 7.015669 3.323420 6.260826 9.112443 8.404103 9.335867 4.058180 6.366246 7.447522 7.637212 8.556460 8.643854 2.385087 4.864400 5.569729 4.351756 0.000000 14.410421 6.115518 2.565393 6.777992 7.523173 7.004037 3.920316 5.442551 8.501565 3.438630 9.925050 2.165404 3.452618 1.093948 2.192784 10.887016 10.472480 6.705364 3.929734 12.220310 11.845792 12.634995 6.213980 4.651904 4.873389 6.028208 6.199228 6.694007 5.905767 8.459744 8.390993 4.339510 4.365747 0.000000 13.215298 5.369377 4.555507 5.136675 6.426464 6.895123 3.437216 4.700124 7.139019 3.926468 8.628072 3.429713 2.176565 2.169788 1.094872 9.623427 9.203570 5.474475 5.827910 10.985022 10.613223 11.407907 5.868359 6.244322 6.941763 7.650308 8.226523 8.540570 4.718018 6.815649 7.089839 5.021275 2.518921 2.525607 0.000000 6.866088 2.351276 7.176597 3.230179 1.021438 5.367620 4.601425 3.851076 2.169304 5.231603 2.827612 6.254530 5.165249 6.685628 6.193846 3.848559 3.261752 2.056830 7.608754 4.926537 4.474589 5.160220 4.552212 7.949151 8.148852 8.767865 8.954891 9.242577 4.253468 3.002296 2.591680 5.227070 5.100600 7.622857 6.851538 0.000000 4.962810 6.236271 10.815689 5.652730 3.972877 9.330182 8.257128 7.603254 2.757218 9.066936 2.180893 9.863066 8.316659 9.918704 9.175788 1.096669 3.437401 5.203393 11.463779 2.169395 3.923833 3.417308 8.491362 11.961128 11.912138 12.849590 12.810694 13.255749 7.618508 3.393475 2.375552 9.250075 7.897986 10.702237 9.450453 4.139406 0.000000 4.964290 4.005340 9.625319 3.655287 2.780673 6.031780 6.349865 5.064181 2.767184 7.311228 2.180398 8.536019 6.822762 8.902487 8.122244 3.435013 1.095752 3.253156 9.945309 3.925557 2.169569 3.419713 5.456844 9.932347 10.661793 10.632183 11.318954 11.304689 4.880775 2.978035 3.823256 7.269542 6.362512 9.934814 8.669510 3.112074 4.346512 0.000000 2.922781 7.955596 12.875136 7.503360 5.802996 10.623600 10.233879 9.343977 4.737463 11.020907 3.456823 11.959886 10.462343 12.162194 11.443893 2.187090 3.923440 7.029557 13.357370 1.093657 3.449020 2.176627 9.976786 13.747547 13.740529 14.482701 14.483149 14.839107 9.333797 5.309319 4.729097 11.040157 10.024704 13.003493 11.789807 5.818963 2.507688 5.019170 0.000000 2.922536 6.358309 11.891265 6.141529 5.060959 7.884428 8.767178 7.425423 4.743184 9.627184 3.455797 10.890377 9.319203 11.348281 10.618013 3.920879 2.184410 5.737498 12.077412 3.448149 1.093713 2.177713 7.562476 12.022234 12.669493 12.554831 13.179278 13.122856 7.273388 5.054980 5.597900 9.441121 8.866319 12.379187 11.174200 5.137062 5.017490 2.508887 4.346508 0.000000 14.205315 5.782838 2.753963 7.333376 7.966782 4.307595 3.906147 4.717928 9.346621 2.850959 10.404859 2.850527 4.737144 3.910044 4.732950 11.609646 10.394301 7.004824 2.185359 12.685932 11.570276 12.646037 4.297374 1.094420 3.453651 2.182115 3.928492 3.448899 5.416328 9.441554 9.676181 2.639406 5.682489 4.404828 5.675033 7.821644 11.814942 9.587041 13.628210 11.747939 0.000000 14.712250 7.116964 2.584513 8.985748 8.636815 7.096780 5.875847 6.890795 9.905709 4.517453 10.947826 3.851767 6.561511 4.820661 6.105608 11.781045 11.320825 8.256031 2.165601 12.877060 12.449060 13.167211 6.872662 3.442823 1.094048 3.922729 2.194630 3.454636 7.888180 10.358226 9.815897 4.259059 7.632885 4.783606 6.933448 8.151507 11.701234 10.860309 13.591970 12.872712 4.342665 0.000000 15.150797 7.364435 4.651374 9.212971 9.553432 5.028936 6.037788 6.461640 11.006852 4.956539 11.850256 5.138924 7.083561 6.331782 7.204561 13.041453 11.648470 8.724610 3.425044 13.961921 12.654790 13.762901 5.558198 2.169475 3.924269 1.095298 3.440552 2.181035 7.217937 11.228540 11.415098 4.286521 7.979549 6.742241 8.170544 9.231235 13.355795 10.820390 14.904775 12.680756 2.502508 5.017955 0.000000 15.658726 8.482248 4.570803 10.605537 10.150726 7.578957 7.490688 8.211109 11.517746 6.094697 12.362259 5.776497 8.439016 6.951918 8.195123 13.227118 12.514080 9.788363 3.426843 14.168503 13.494582 14.275402 7.749034 3.929627 2.171951 3.440502 1.095429 2.181101 9.245566 12.041568 11.566248 5.460421 9.494222 7.013203 9.112144 9.544170 13.288253 11.994225 14.904407 13.760115 5.023881 2.526834 4.349059 0.000000 15.857373 8.581043 5.329666 10.696541 10.547181 6.692669 7.551132 8.028852 12.000994 6.260680 12.764392 6.257884 8.644821 7.534755 8.629264 13.798932 12.655304 9.983367 3.910908 14.665724 13.581078 14.545163 7.195380 3.446950 3.445104 2.180662 2.181715 1.094958 8.961435 12.419299 12.272917 5.467796 9.632237 7.779315 9.611033 10.017542 14.040555 11.967674 15.511938 13.661183 4.352042 4.363388 2.514385 2.515638 0.000000 C22H17ClN2O3 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 0 0 375.6999999999997 AuxInfo=1/0/N:28,26,27,15,13,24,25,14,16,17,20,21,10,23,9,11,7,22,19,12,8,18,1,6,5,4,3,2/E:(2,3)(6,7)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.3,17.3,18.3,19.3,20.3,22.3,24.1,26.1/rA:45ClOOO1NN1C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s5;s7;s9;s3s10;s7;s12;s13s14;s11;s11;s2s4s5;s3;s16;s17;s1s20s21;s6s8;s19;s19;s24;s25;s26s27;s8;s9;s9;s10;s13;s14;s15;s5;s16;s17;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3155936 0.0494557 0.0465542 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= 21321 NPrTT= 109449 LenC2= 15478 LenP2D= 47031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.26D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 286 286 286 286 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1641.71566609384 -1641.60732287686 0.108343216975 -1641.96262203337 -0.355299156504 -1641.90343475798 0.059187275392 -1642.09203416553 -0.188599407555 -1642.13791653450 -0.045882368973 -1642.14213267594 -0.004216141431 -1642.14293299671 -0.000800320773 -1642.14309275177 -0.000159755061 -1642.14309692357 -0.000004171800 -1642.14314442598 -0.000047502409 -1642.14314935756 -0.000004931587 -1642.14314708058 0.000002276985 -1642.14315012256 -0.000003041980 -1642.14315020666 -0.000000084096 -1642.14315021113 -0.000000004475 -1642.14315021153 -0.000000000404 -1642.14315021155 -0.000000000017 -1642.14315021163 -0.000000000078 -1642.14315021 19 1.634998394498e+03 -8.521192815517e+03 2.906791833710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 402653184 MDV= 402439747 LenX= 402439747 LenY= 402335622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 5.31D+02 9.12D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.93D+02 2.30D+00. 135 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.51D+00 1.11D-01. 135 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.37D-03 3.21D-03. 114 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 2.91D-07 3.14D-05. 22 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 3.24D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 5.41D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 679 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.649 11.106 269.043 4.440 -22.286 214.808 480.092 21.149 535.532 15.355 -56.728 442.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7238.600S Fri Oct 6 10:26:33 2017 -100.70955 -18.82165 -18.81122 -18.76758 -14.05228 -14.03228 -10.06459 -10.01490 -9.98364 -9.97821 -9.97514 -9.96296 -9.96179 -9.94221 -9.93888 -9.93298 -9.93227 -9.93172 -9.92940 -9.92467 -9.92465 -9.92172 -9.91953 -9.91650 -9.91645 -9.91594 -9.91394 -9.91135 -9.18857 -7.01433 -7.00062 -7.00024 -1.02573 -0.99201 -0.94695 -0.87834 -0.85188 -0.82008 -0.80290 -0.78336 -0.77520 -0.74237 -0.70973 -0.70268 -0.70206 -0.68653 -0.68056 -0.66526 -0.63977 -0.59064 -0.57817 -0.57209 -0.56498 -0.55610 -0.55031 -0.53709 -0.52251 -0.50463 -0.49674 -0.47602 -0.46572 -0.45730 -0.44598 -0.43600 -0.43186 -0.42890 -0.42519 -0.41873 -0.41158 -0.40593 -0.40253 -0.40044 -0.39854 -0.38579 -0.38432 -0.38051 -0.36644 -0.35924 -0.35712 -0.34521 -0.34391 -0.33720 -0.33554 -0.32977 -0.32901 -0.32248 -0.31806 -0.31220 -0.30797 -0.30285 -0.29686 -0.29653 -0.27528 -0.27203 -0.25394 -0.25226 -0.24673 -0.24406 -0.23699 -0.23447 -0.22645 -0.20260 -0.07637 -0.06338 -0.06011 -0.05633 -0.04579 -0.03817 -0.03159 -0.02836 -0.02148 -0.01810 0.05249 0.05656 0.06782 0.06981 0.07056 0.08415 0.08530 0.09000 0.09248 0.09602 0.11181 0.11576 0.12664 0.12698 0.12819 0.13247 0.13364 0.13528 0.14172 0.14453 0.14561 0.14632 0.14943 0.15201 0.15759 0.16589 0.18575 0.19022 0.19409 0.19747 0.20249 0.21219 0.21970 0.22498 0.22772 0.24513 0.24672 0.25166 0.25466 0.25933 0.26399 0.26992 0.27306 0.27791 0.28029 0.28647 0.28906 0.29140 0.29886 0.30364 0.31021 0.31497 0.31925 0.32071 0.32804 0.33145 0.33253 0.33755 0.34166 0.34649 0.34846 0.35320 0.35666 0.35752 0.36343 0.36615 0.36785 0.37419 0.37829 0.38278 0.38685 0.39029 0.39274 0.39367 0.39850 0.40079 0.40449 0.40936 0.41137 0.41677 0.41709 0.42427 0.42624 0.43300 0.43544 0.44457 0.45286 0.45836 0.46865 0.47460 0.48323 0.48661 0.48941 0.50436 0.50743 0.51528 0.52134 0.53593 0.54646 0.56708 0.57414 0.58904 0.59745 0.60247 0.60685 0.60909 0.61333 0.61641 0.61875 0.62012 0.62816 0.64105 0.64645 0.65242 0.66965 0.67168 0.68207 0.69299 0.70501 0.70853 0.72817 0.74220 0.75106 0.76025 0.77256 0.77789 0.78131 0.79406 0.81190 0.81948 0.83091 0.84884 0.86986 0.87643 0.88874 0.89995 0.90551 0.91207 0.92168 0.93779 0.94178 0.94483 0.95620 0.96218 0.97472 0.98859 0.99161 1.01078 1.02682 1.03591 1.04093 1.05632 1.06420 1.08191 1.08455 1.09927 1.11526 1.13880 1.15817 1.16776 1.17995 1.19214 1.21617 1.23615 1.25481 1.28011 1.29241 1.31298 1.32638 1.35607 1.38190 1.42637 1.43370 1.46942 1.47835 1.66886 1.73420 1.80395 5.86848 5.89953 5.90348 8.79481 22.25824 22.27873 22.30166 22.36149 22.49014 22.49549 22.51053 22.52810 22.54869 22.55014 22.56286 22.58499 22.61895 22.62350 22.63465 22.64430 22.65997 22.67861 22.69227 22.75537 22.75939 22.76569 31.46213 31.47278 41.50458 41.52225 41.56904 217.69563 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 44 45 Cl O O O N N C C C C C 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 -0.051706 -0.296596 -0.311616 -0.292493 -0.370961 0.005271 0.537399 -0.192975 -0.526168 -0.522886 0.502470 0.346395 -0.439543 -0.390384 -0.197582 -0.431337 -0.355232 0.321221 0.348960 -0.199717 -0.207427 -0.107823 -0.193791 -0.356161 -0.385865 -0.201193 -0.193656 -0.247763 0.290676 0.267940 0.235711 0.288104 0.269345 0.263366 0.234829 0.334387 0.239211 0.251559 0.258040 0.259155 0.265763 0.257221 0.232996 0.230795 0.232063 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 24 25 26 27 28 Cl O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.051706 -0.296596 -0.311616 -0.292493 -0.036574 0.005271 0.537399 0.097700 -0.022517 -0.234782 0.502470 0.346395 -0.170198 -0.127018 0.037246 -0.192126 -0.103673 0.321221 0.348960 0.058323 0.051728 -0.107823 -0.193791 -0.090398 -0.128644 0.031803 0.037139 -0.015700 0.00000 -1.19217267e-01 6.70666085e-01 -1.23280753e+00 3.29649036e+02 1.11062069e+01 2.69042892e+02 4.43978229e+00 -2.22861962e+01 2.14807668e+02 -6.5075 -2.9066 -0.0021 -0.0011 -0.0009 3.5446 7.4371 12.1072 13.9912 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8265 11.1812 13.8341 24.0623 32.3677 33.0478 46.3205 57.2918 61.7945 89.3053 99.7801 125.1284 143.5436 175.3650 191.0517 214.6720 223.6641 240.0951 267.0321 280.9189 300.4507 315.2569 324.1796 346.4639 376.9470 395.5767 409.7336 410.1792 422.3206 454.6389 459.0296 478.7478 509.8428 548.7077 562.7107 592.6327 607.5951 611.7671 621.9790 625.9006 629.7495 642.5649 681.1282 689.6787 691.4186 702.2826 715.1377 733.6346 765.5797 796.4419 804.9822 822.8319 828.3470 832.9652 835.8394 863.2148 897.7510 900.6388 913.7262 916.7831 949.6265 958.7708 969.3859 969.5654 984.0507 986.3781 987.2063 989.4389 996.1565 1000.8005 1019.6501 1020.3455 1072.4133 1077.9557 1083.7990 1089.3132 1114.2385 1141.0927 1167.8300 1173.4280 1178.1131 1184.2389 1193.2694 1195.8374 1213.1161 1235.6913 1241.6195 1282.0857 1282.3167 1296.3822 1308.0984 1330.5896 1342.4441 1382.0561 1384.4882 1392.3224 1402.7727 1440.7103 1447.0968 1470.5361 1471.0702 1478.4859 1482.0767 1489.4370 1589.4227 1594.6606 1595.8785 1603.2986 1605.5004 1613.8650 1672.0800 2204.9033 2988.8713 3008.2793 3048.6120 3128.6817 3133.5183 3141.2400 3141.4134 3142.5971 3152.0583 3157.1875 3158.3438 3166.2889 3170.2606 3173.1597 3175.3696 3175.7000 3560.9229 9.0125 7.1715 6.2049 4.5053 5.0734 6.4806 5.2444 5.3544 10.6037 8.8565 8.9642 5.9256 5.8796 6.2907 7.1908 4.9923 5.4028 6.0045 6.9618 5.1203 5.8366 4.7513 7.0778 4.0165 5.3732 7.3746 2.9058 2.9491 5.9970 3.8564 3.6085 3.4753 3.9390 4.9270 7.6213 3.8695 1.8670 5.5904 5.0146 5.9979 6.3127 3.1691 6.6320 5.0529 2.6450 2.5388 3.6978 4.0529 1.7991 2.6650 1.7969 3.6655 1.7681 1.2513 1.3198 4.2255 2.9660 1.8175 1.4337 1.4847 1.3851 3.9278 1.3682 1.3751 1.5539 3.5414 4.7006 1.4041 3.8907 4.2261 2.2409 2.2569 2.9755 1.5057 4.4543 1.6469 1.3945 1.9693 1.1766 1.1683 1.1368 1.1729 1.9736 2.1908 2.6293 2.2691 1.3499 1.5777 1.2568 1.2653 1.3477 1.4602 1.7975 8.0694 4.8553 7.5557 2.1288 2.3322 2.5449 1.5003 1.9205 2.5179 1.7178 1.8247 7.2493 6.3191 6.5089 6.1102 6.4474 6.4862 9.7620 12.5973 1.0622 1.0823 1.0996 1.0901 1.0850 1.0873 1.0894 1.0891 1.0922 1.0929 1.0935 1.0965 1.0952 1.0963 1.0989 1.1004 1.0775 0.0002 0.0005 0.0007 0.0015 0.0031 0.0042 0.0066 0.0104 0.0239 0.0416 0.0526 0.0547 0.0714 0.1140 0.1546 0.1355 0.1592 0.2039 0.2925 0.2381 0.3104 0.2782 0.4383 0.2841 0.4498 0.6799 0.2874 0.2923 0.6302 0.4696 0.4480 0.4693 0.6033 0.8740 1.4218 0.8007 0.4061 1.2327 1.1430 1.3844 1.4750 0.7709 1.8128 1.4161 0.7450 0.7377 1.1142 1.2852 0.6213 0.9960 0.6860 1.4622 0.7148 0.5115 0.5432 1.8551 1.4084 0.8686 0.7052 0.7352 0.7359 2.1273 0.7575 0.7616 0.8865 2.0301 2.6991 0.8099 2.2747 2.4940 1.3727 1.3844 2.0162 1.0308 3.0827 1.1514 1.0200 1.5108 0.9454 0.9478 0.9296 0.9692 1.6557 1.8459 2.2798 2.0414 1.2261 1.5279 1.2176 1.2529 1.3587 1.5232 1.9086 9.0812 5.4833 8.6299 2.4681 2.8521 3.1399 1.9115 2.4486 3.2428 2.2232 2.3850 10.7901 9.4676 9.7669 9.2540 9.7916 9.9535 16.0806 36.0832 5.5906 5.7710 6.0215 6.2868 6.2771 6.3215 6.3342 6.3369 6.3933 6.4187 6.4265 6.4765 6.4853 6.5039 6.5283 6.5383 8.0500 0.0773 0.1320 0.5330 0.4262 0.1275 0.9327 0.7853 1.6959 8.8215 1.1412 0.3579 3.9638 2.1376 2.5118 4.1155 1.6584 1.1334 3.3868 11.1227 3.4064 1.3344 3.9258 3.5138 11.2639 4.2038 27.1747 0.3678 0.3001 3.4136 4.5332 7.3702 18.2036 33.8397 3.4073 0.3411 17.6084 100.7445 8.8209 22.1552 1.8701 9.9979 10.2287 7.7498 37.3345 24.3577 18.1704 1.2679 13.4327 95.6870 20.1988 71.6843 18.3257 81.8705 0.4516 5.3293 76.8177 125.2358 91.1238 8.8434 1.6459 4.4855 31.5325 0.1127 2.4467 1.3099 19.7566 1.4231 0.8617 80.3135 20.9838 95.5562 61.7877 63.3963 12.2994 82.0847 4.1884 34.4449 4.0601 30.6389 35.7258 1.5423 38.2963 131.1762 304.3694 1.3457 264.3239 40.3921 78.7565 12.3121 8.2638 1.0060 15.4066 11.7902 7.1686 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