Gaussian 09 GINC-KIMIK2021 CBGUSER 000052938 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.6510999999998 0 1 AuxInfo=1/0/N:15,18,19,16,17,20,21,12,14,9,10,13,22,5,7,11,8,6,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ClOONC3C3C3C3CC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s4s7;s2s8;s3s7;s5;s8;s11s12;s10;s13;s13;s4;s4;s16;s17;s1s20s21;s9;s9;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18570.inp" -scrdir="/scratch/" chk=000052938.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052938 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 35 16 16 14 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 1 34.9688527 15.9949146 15.9949146 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 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 0 2 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 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 6 10 11 40 9 18 19 6 8 12 7 9 11 10 13 23 24 15 14 14 25 16 17 26 27 28 29 20 30 21 31 32 33 34 35 36 37 22 38 22 39 1.7208 1.3627 1.3584 1.3656 0.9725 1.464 1.4618 1.4618 1.391 1.4199 1.4059 1.3938 1.4908 1.3981 1.3757 1.4339 1.0981 1.0972 1.472 1.3971 1.4016 1.0859 1.3958 1.396 1.0876 1.0947 1.0945 1.0945 1.3949 1.0876 1.395 1.0876 1.0958 1.0961 1.0957 1.0966 1.0967 1.0943 1.3948 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 9 9 18 6 6 8 2 2 5 6 6 9 5 5 10 4 4 4 7 7 23 2 2 8 3 3 7 5 5 14 8 8 16 11 11 12 10 10 10 27 27 28 13 13 20 13 13 21 4 4 4 32 32 33 4 4 4 35 35 36 16 16 22 17 17 22 1 1 20 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 10 40 18 19 19 8 12 12 5 7 7 9 11 11 10 13 13 7 23 24 23 24 24 8 15 15 7 14 14 14 25 25 16 17 17 12 26 26 27 28 29 28 29 29 20 30 30 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 22 38 38 22 39 39 20 21 21 106.8785 109.1237 110.4011 110.3943 110.5204 105.772 118.5421 135.686 110.2307 125.6625 124.1068 122.4823 116.3876 121.1302 106.3676 130.2084 123.4241 112.4104 109.5836 109.6748 107.0359 111.4607 106.4565 110.7513 115.6321 133.6166 120.1024 118.653 121.2446 118.6601 121.2144 120.1256 120.0716 120.0778 119.8506 121.0589 120.3963 118.5447 111.5226 110.5883 110.577 107.8326 107.8524 108.3456 120.0713 120.8791 119.0496 120.0744 120.8726 119.053 110.5527 112.3042 110.5882 108.2999 106.5323 108.3554 112.1734 110.0641 112.9103 107.6282 108.442 105.2666 120.0084 119.1973 120.7943 119.9995 119.1912 120.8093 120.0037 120.0004 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 40 40 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 8 8 12 12 6 6 12 12 6 6 8 8 2 2 5 5 6 6 6 11 11 11 6 6 9 9 5 5 13 13 5 5 10 10 2 2 2 8 8 8 3 3 7 7 5 5 25 25 8 8 17 17 8 8 16 16 13 13 30 30 13 13 31 31 16 16 38 38 17 17 39 39 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 6 6 10 10 11 11 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 8 8 8 8 12 12 12 12 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 8 15 7 14 7 23 24 7 23 24 32 33 34 32 33 34 35 36 37 35 36 37 2 7 2 7 10 13 10 13 14 25 14 25 9 11 9 11 4 23 24 4 23 24 3 14 3 14 2 15 2 15 16 17 16 17 27 28 29 27 28 29 12 26 12 26 11 26 11 26 20 30 20 30 21 31 21 31 22 38 22 38 22 39 22 39 1 21 1 21 1 20 1 20 0.0136 -179.9557 -0.0158 179.9978 -179.9651 0.0309 177.4987 58.6125 -57.9086 -60.0023 -178.8886 64.5903 -177.1512 61.7673 -59.4103 60.4238 -60.6577 178.1647 -57.202 -177.0041 65.6932 65.227 -54.5751 -171.8778 -0.0064 179.9634 179.9879 -0.0423 -0.0032 179.9968 -179.996 0.0039 0.0194 -179.987 -179.9884 0.0051 0.0 -180.0 -179.9651 0.0349 -44.995 75.3738 -168.5978 135.005 -104.6263 11.4022 179.9903 -0.0056 -0.0097 179.9944 0.0118 179.9949 -179.9881 -0.005 89.9991 -89.9249 -90.0009 90.0751 0.449 120.4351 -119.5546 -179.5335 -59.5474 60.463 179.9892 -0.0035 -0.0149 179.9924 0.0078 -179.9994 -179.9859 0.0069 -179.9253 0.0439 -0.0011 179.9681 179.9312 -0.039 0.007 -179.9632 -0.0004 179.9877 -179.9702 0.0179 -0.0113 -179.9928 179.9594 -0.0221 179.9792 -0.004 -0.0086 -179.9918 -179.9734 0.0098 0.0078 179.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12647 LenP2D= 40125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.96D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00353 0.00493 0.00800 0.00877 0.00915 0.01331 0.01625 0.01889 0.01952 0.02030 0.02066 0.02075 0.02088 0.02103 0.02146 0.02153 0.02156 0.02156 0.02157 0.02158 0.02161 0.02189 0.02220 0.02280 0.02392 0.02493 0.02543 0.03342 0.05470 0.06717 0.07067 0.07144 0.07400 0.07525 0.07539 0.07557 0.10126 0.13442 0.15111 0.15485 0.15768 0.15896 0.15948 0.15989 0.15998 0.16000 0.16006 0.16018 0.16029 0.16046 0.16070 0.16089 0.16217 0.16416 0.17672 0.17909 0.18305 0.22008 0.22379 0.22673 0.23229 0.24125 0.24561 0.24669 0.24871 0.24999 0.25321 0.25849 0.26407 0.27055 0.28361 0.30618 0.33888 0.34031 0.34050 0.34099 0.34132 0.34157 0.34197 0.34266 0.34289 0.34430 0.34536 0.34666 0.35105 0.35152 0.35159 0.35196 0.35301 0.35445 0.35895 0.36567 0.36742 0.38179 0.39542 0.40648 0.42026 0.42193 0.42436 0.43251 0.44751 0.45422 0.45817 0.46052 0.46312 0.46401 0.46535 0.47201 0.48130 0.49582 0.51676 0.52827 0.54474 RFO step: Lambda=-1.17992701D-07. 1 2 3 0.00156882 0.00000210 0.00000000 0.00000188 0.00000017 0.00000017 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 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 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 3.44988 2.66251 2.69196 2.66835 1.86844 2.81684 2.78853 2.79045 2.68961 2.77070 2.67533 2.65655 2.86644 2.68164 2.62832 2.79077 2.09019 2.10943 2.82170 2.69355 2.66148 2.06725 2.68973 2.69071 2.07474 2.08726 2.08268 2.09199 2.66699 2.06935 2.66597 2.06916 2.08795 2.11874 2.08808 2.11539 2.08826 2.08433 2.66010 2.06696 2.66114 2.06700 1.85713 1.92735 1.94373 1.97151 1.95830 1.86231 2.06063 2.35913 1.91275 2.17528 2.19479 2.13589 1.99225 2.15480 1.85764 2.21142 2.21409 1.96687 1.86425 1.95016 1.89439 1.90160 1.88376 1.93494 2.00366 2.34341 2.03509 2.11221 2.13588 2.06909 2.11799 2.09588 2.12039 2.10419 2.05858 2.11363 2.08284 2.08670 1.92224 1.92680 1.95548 1.89602 1.87199 1.88947 2.11902 2.08730 2.07636 2.11837 2.08627 2.07793 1.91017 1.98348 1.91457 1.88139 1.88557 1.88602 1.97532 1.90737 1.91638 1.89305 1.88110 1.88855 2.07372 2.10701 2.10237 2.07438 2.10690 2.10186 2.08065 2.08029 2.12224 -0.00185 -3.11565 0.00072 -3.09648 3.11487 -0.02320 2.90221 0.82343 -1.23294 -1.15863 3.04578 0.98941 -3.07091 1.10818 -1.00503 0.98277 -1.12132 3.04866 -1.10162 3.07000 1.00108 1.11303 -0.99853 -3.06746 0.00224 3.11566 -3.09625 0.01717 -0.00174 3.13072 3.08590 -0.06483 -0.01136 3.10721 -3.09438 0.02420 -0.02035 3.09844 -3.12969 -0.01089 -1.35458 0.70658 2.75371 1.81195 -2.41008 -0.36295 -3.13845 -0.00044 -0.01993 3.11808 0.00064 3.08595 -3.13180 -0.04649 2.44737 -0.68806 -0.70517 2.44258 0.74408 2.83781 -1.33804 -2.33958 -0.24584 1.86149 -3.14031 0.00776 0.00502 -3.13010 0.00121 3.13631 -3.11767 0.01743 3.13544 -0.04071 -0.01216 3.09487 -3.13933 -0.03572 0.00821 3.11182 0.00838 3.13515 -3.09886 0.02791 -0.00062 3.13105 -3.10441 0.02726 3.13693 -0.00037 0.01012 -3.12718 -3.14075 -0.00345 0.01074 -3.13514 0.00003 -0.00007 0.00010 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00010 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 -0.00004 0.00008 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00008 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00001 0.00002 -0.00003 0.00009 -0.00005 0.00002 0.00006 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-0.00005 -0.00010 0.00036 -0.00016 -0.00005 0.00002 -0.00008 0.00007 0.00006 -0.00013 0.00010 -0.00002 -0.00008 -0.00006 0.00005 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00032 -0.00024 0.00057 -0.00046 -0.00051 -0.00108 -0.00108 -0.00114 -0.00098 -0.00098 -0.00104 0.00006 0.00008 0.00002 0.00005 0.00007 0.00002 -0.00056 -0.00060 -0.00064 -0.00039 -0.00043 -0.00047 0.00022 -0.00010 0.00006 -0.00027 -0.00036 -0.00010 -0.00016 0.00010 0.00010 0.00035 -0.00012 0.00013 -0.00016 -0.00011 0.00021 0.00025 -0.00069 -0.00070 -0.00062 -0.00074 -0.00075 -0.00067 -0.00015 -0.00009 -0.00010 -0.00005 0.00037 -0.00069 0.00012 -0.00095 -0.00008 0.00035 0.00023 0.00066 0.00034 0.00044 0.00048 0.00143 0.00153 0.00156 0.00001 0.00003 -0.00005 -0.00003 0.00004 0.00002 -0.00020 -0.00022 0.00043 0.00039 0.00001 -0.00002 -0.00040 -0.00033 0.00001 0.00008 0.00000 0.00001 0.00003 0.00004 -0.00006 -0.00001 -0.00012 -0.00008 -0.00004 -0.00004 -0.00005 -0.00005 0.00007 0.00007 0.00002 0.00003 0.00017 -0.00020 0.00034 0.00010 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00004 0.00006 0.00002 -0.00006 -0.00004 -0.00014 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00002 0.00004 -0.00003 0.00000 0.00007 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00006 0.00025 -0.00014 0.00007 -0.00005 0.00008 -0.00001 0.00012 -0.00006 -0.00006 -0.00008 0.00001 0.00008 0.00007 -0.00009 0.00003 -0.00015 0.00009 0.00003 0.00003 0.00001 0.00000 -0.00010 -0.00031 0.00034 -0.00002 0.00000 0.00003 -0.00003 0.00006 -0.00002 -0.00012 0.00018 -0.00006 -0.00001 0.00004 -0.00002 -0.00015 0.00029 -0.00008 -0.00008 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00006 -0.00001 -0.00004 -0.00005 0.00007 -0.00004 -0.00001 0.00000 0.00003 -0.00005 0.00009 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00016 0.00040 -0.00052 0.00073 -0.00023 -0.00033 -0.00154 -0.00154 -0.00161 -0.00135 -0.00135 -0.00142 0.00010 0.00010 0.00005 0.00003 0.00003 -0.00002 -0.00063 -0.00068 -0.00073 -0.00035 -0.00040 -0.00045 0.00023 -0.00001 -0.00009 -0.00032 -0.00053 0.00038 -0.00014 0.00077 0.00010 0.00044 -0.00033 0.00002 -0.00009 0.00005 0.00017 0.00032 0.00018 0.00022 0.00024 0.00002 0.00006 0.00008 -0.00021 -0.00011 -0.00006 0.00004 0.00066 -0.00096 -0.00026 -0.00187 -0.00125 -0.00063 -0.00016 0.00046 0.00347 0.00347 0.00361 0.00512 0.00512 0.00527 0.00002 -0.00002 -0.00008 -0.00012 0.00009 0.00013 -0.00025 -0.00022 0.00055 0.00051 -0.00005 -0.00009 -0.00055 -0.00044 0.00005 0.00016 0.00004 0.00001 0.00008 0.00004 -0.00004 -0.00002 -0.00014 -0.00013 -0.00010 -0.00003 -0.00007 0.00001 0.00010 0.00002 0.00008 0.00000 3.45005 2.66231 2.69230 2.66845 1.86845 2.81685 2.78851 2.79044 2.68958 2.77074 2.67529 2.65660 2.86645 2.68158 2.62828 2.79063 2.09015 2.10940 2.82173 2.69358 2.66150 2.06727 2.68977 2.69069 2.07474 2.08733 2.08265 2.09196 2.66698 2.06936 2.66598 2.06919 2.08795 2.11873 2.08808 2.11539 2.08826 2.08434 2.66010 2.06695 2.66112 2.06700 1.85709 1.92729 1.94398 1.97137 1.95837 1.86226 2.06070 2.35912 1.91287 2.17521 2.19473 2.13581 1.99226 2.15488 1.85771 2.21132 2.21412 1.96672 1.86434 1.95019 1.89442 1.90161 1.88376 1.93484 2.00336 2.34375 2.03506 2.11221 2.13591 2.06905 2.11805 2.09586 2.12028 2.10437 2.05852 2.11362 2.08288 2.08667 1.92209 1.92709 1.95541 1.89594 1.87199 1.88946 2.11906 2.08732 2.07630 2.11843 2.08626 2.07789 1.91012 1.98355 1.91453 1.88138 1.88556 1.88605 1.97527 1.90747 1.91633 1.89306 1.88108 1.88857 2.07370 2.10703 2.10236 2.07436 2.10690 2.10189 2.08063 2.08030 2.12225 -0.00168 -3.11525 0.00020 -3.09576 3.11463 -0.02352 2.90067 0.82189 -1.23455 -1.15997 3.04443 0.98799 -3.07081 1.10828 -1.00498 0.98280 -1.12129 3.04863 -1.10225 3.06932 1.00034 1.11268 -0.99893 -3.06791 0.00246 3.11565 -3.09634 0.01684 -0.00227 3.13110 3.08576 -0.06406 -0.01127 3.10766 -3.09471 0.02421 -0.02045 3.09850 -3.12951 -0.01057 -1.35440 0.70680 2.75395 1.81197 -2.41002 -0.36287 -3.13866 -0.00055 -0.02000 3.11811 0.00130 3.08499 -3.13205 -0.04836 2.44612 -0.68869 -0.70533 2.44304 0.74755 2.84128 -1.33442 -2.33446 -0.24072 1.86676 -3.14029 0.00774 0.00493 -3.13022 0.00130 3.13644 -3.11792 0.01721 3.13599 -0.04020 -0.01221 3.09479 -3.13988 -0.03616 0.00826 3.11198 0.00842 3.13516 -3.09879 0.02795 -0.00065 3.13103 -3.10455 0.02713 3.13683 -0.00040 0.01006 -3.12717 -3.14065 -0.00342 0.01082 -3.13514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.008859 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.607113e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 6 10 11 40 9 18 19 6 8 12 7 9 11 10 13 23 24 15 14 14 25 16 17 26 27 28 29 20 30 21 31 32 33 34 35 36 37 22 38 22 39 1.8256 1.4089 1.4245 1.412 0.9887 1.4906 1.4756 1.4766 1.4233 1.4662 1.4157 1.4058 1.5169 1.4191 1.3908 1.4768 1.1061 1.1163 1.4932 1.4254 1.4084 1.0939 1.4233 1.4239 1.0979 1.1045 1.1021 1.107 1.4113 1.0951 1.4108 1.095 1.1049 1.1212 1.105 1.1194 1.1051 1.103 1.4077 1.0938 1.4082 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 11 9 9 18 6 6 8 2 2 5 6 6 9 5 5 10 4 4 4 7 7 23 2 2 8 3 3 7 5 5 14 8 8 16 11 11 12 10 10 10 27 27 28 13 13 20 13 13 21 4 4 4 32 32 33 4 4 4 35 35 36 16 16 22 17 17 22 1 1 20 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 10 40 18 19 19 8 12 12 5 7 7 9 11 11 10 13 13 7 23 24 23 24 24 8 15 15 7 14 14 14 25 25 16 17 17 12 26 26 27 28 29 28 29 29 20 30 30 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 22 38 38 22 39 39 20 21 21 106.4054 110.4291 111.3676 112.9592 112.2022 106.7026 118.0652 135.1684 109.5927 124.6341 125.752 122.3777 114.1476 123.4609 106.435 126.7048 126.858 112.6935 106.8138 111.7357 108.5404 108.9535 107.9314 110.8641 114.8013 134.2677 116.6019 121.0207 122.3771 118.55 121.3518 120.0851 121.4897 120.5614 117.9481 121.102 119.3381 119.5588 110.136 110.3974 112.0408 108.634 107.257 108.2585 121.4112 119.5933 118.9664 121.3736 119.5346 119.0566 109.4446 113.6448 109.6966 107.7956 108.035 108.0607 113.1777 109.2843 109.8004 108.4639 107.7793 108.2062 118.8151 120.7227 120.4566 118.8533 120.7164 120.4278 119.2123 119.1919 121.5954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 6 6 40 40 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 8 8 12 12 6 6 12 12 6 6 8 8 2 2 5 5 6 6 6 11 11 11 6 6 9 9 5 5 13 13 5 5 10 10 2 2 2 8 8 8 3 3 7 7 5 5 25 25 8 8 17 17 8 8 16 16 13 13 30 30 13 13 31 31 16 16 38 38 17 17 39 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 6 6 10 10 11 11 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 8 8 8 8 12 12 12 12 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 7 8 15 7 14 7 23 24 7 23 24 32 33 34 32 33 34 35 36 37 35 36 37 2 7 2 7 10 13 10 13 14 25 14 25 9 11 9 11 4 23 24 4 23 24 3 14 3 14 2 15 2 15 16 17 16 17 27 28 29 27 28 29 12 26 12 26 11 26 11 26 20 30 20 30 21 31 21 31 22 38 22 38 22 39 22 39 1 21 1 21 1 20 1 -0.1057 -178.5136 0.0413 -177.4154 178.4687 -1.329 166.2843 47.1792 -70.6421 -66.3844 174.5104 56.6892 -175.9503 63.494 -57.5839 56.3087 -64.247 174.6751 -63.1184 175.8979 57.3574 63.7719 -57.2118 -175.7522 0.1281 178.5139 -177.4022 0.9836 -0.0996 179.3769 176.8088 -3.7147 -0.651 178.0303 -177.295 1.3863 -1.1661 177.5277 -179.3178 -0.6239 -77.6118 40.484 157.7758 103.8168 -138.0873 -20.7955 -179.8199 -0.0252 -1.1422 178.6526 0.0366 176.8119 -179.4388 -2.6635 140.224 -39.4229 -40.4035 139.9495 42.6325 162.5948 -76.6639 -134.048 -14.0857 106.6557 -179.9266 0.4444 0.2875 -179.3414 0.0691 179.6973 -178.6294 0.9987 179.6477 -2.3326 -0.6965 177.3233 -179.8706 -2.0465 0.4702 178.2943 0.4802 179.6307 -177.5517 1.5989 -0.0352 179.396 -177.8695 1.5617 179.733 -0.0213 0.5801 -179.1741 -179.9517 -0.1974 0.6154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6510999999998 AuxInfo=1/0/N:15,18,19,16,17,20,21,12,14,9,10,13,22,5,7,11,8,6,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ClOONC3C3C3C3CC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s4s7;s2s8;s3s7;s5;s8;s11s12;s10;s13;s13;s4;s4;s16;s17;s1s20s21;s9;s9;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.075161 0.000000 10.860494 4.837493 0.000000 10.794709 2.891596 4.076215 0.000000 6.947469 2.258952 4.162166 4.303811 0.000000 8.145191 1.362703 3.634282 2.964729 1.391021 0.000000 9.399501 2.452411 2.394685 2.455647 2.460073 1.393805 0.000000 5.946596 2.249890 5.542235 4.915008 1.419861 2.241568 3.591480 0.000000 10.673379 2.992691 2.855295 1.464042 3.827828 2.529252 1.490830 4.746977 0.000000 6.802898 1.358438 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1.31363 0.37535 0.21955 0.51673 1.15938 0.83089 0.83713 0.71894 1.10049 1.00356 0.91911 0.26995 0.16167 0.04195 1.17419 0.81376 0.74877 0.41842 0.91005 0.93773 0.83320 -0.14581 -0.07066 0.21669 1.17423 0.81357 0.76265 0.34154 0.98494 0.76432 0.86282 -0.08390 0.08366 0.19429 1.17420 0.81385 0.74451 0.38683 0.91397 0.91081 0.82910 -0.08352 -0.11279 0.24131 1.17411 0.81377 0.73866 0.39209 0.92769 0.90427 0.86841 -0.17821 -0.00501 0.27743 1.17423 0.81408 0.72995 0.65947 0.91818 0.84770 0.91607 0.16223 0.10213 0.17987 1.17436 0.81379 0.77055 0.32116 0.74427 0.96460 0.84978 0.01097 -0.02326 0.20575 1.17432 0.81383 0.76844 0.33060 0.81419 0.92858 0.83735 0.03728 -0.04864 0.18779 1.17432 0.81399 0.74586 0.56523 0.93656 0.91648 0.77789 0.16581 0.11365 0.23631 1.17425 0.81373 0.75277 0.44807 0.93181 0.78896 0.92702 -0.13778 0.20433 -0.22186 1.17427 0.81408 0.74197 0.54022 0.91539 0.92026 0.82458 0.06747 0.17237 0.28434 1.17410 0.81431 0.72441 0.69790 0.95191 0.88496 0.93831 0.23124 0.17557 0.20983 1.17437 0.81391 0.75334 0.54383 0.92180 0.76533 0.94185 0.06262 0.23432 0.20127 1.17437 0.81392 0.75337 0.54335 0.92541 0.76650 0.93697 0.08964 0.24127 0.16738 1.17425 0.81428 0.73638 0.67308 0.84127 0.91080 0.94756 0.12792 0.18416 0.22722 1.17424 0.81430 0.73365 0.68642 0.95197 0.94358 0.80744 0.22747 0.22014 0.09223 1.17435 0.81404 0.75251 0.50208 0.93282 0.77905 0.92252 0.04050 0.22737 0.04977 1.17435 0.81404 0.75248 0.50207 0.92581 0.77779 0.93076 0.00009 0.21971 0.09840 1.17436 0.81398 0.75161 0.62025 0.79731 0.84171 0.96536 -0.06325 0.24574 0.03828 0.51666 0.24942 0.51713 0.24849 0.51861 0.23106 0.51851 0.26493 0.50839 0.23141 0.51085 0.24345 0.51094 0.24346 0.51771 0.22448 0.51775 0.22499 0.51700 0.25344 0.51840 0.29434 0.51737 0.25304 0.51764 0.28950 0.51733 0.26123 0.51731 0.23453 0.51643 0.22978 0.51642 0.22991 0.49270 0.14978 1.0924 -0.9694 -0.3525 1.5025 -145.2223 -122.5272 -129.6360 -4.5310 -2.9278 0.2901 -12.7604 9.9346 2.8258 -4.5310 -2.9278 0.2901 210.5590 -62.2625 14.3958 72.3000 1.7444 9.6910 12.5658 5.8633 -1.5212 6.1485 -11328.3446 -1557.8658 -576.7007 -7.5974 -82.6203 -258.9892 25.8320 -7.4583 -10.2687 -2014.2497 -1778.0709 -425.6546 -10.2501 -31.7704 -11.3784 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 0 297.6510999999998 AuxInfo=1/0/N:15,18,19,16,17,20,21,12,14,9,10,13,22,5,7,11,8,6,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ClOONC3C3C3C3CC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s4s7;s2s8;s3s7;s5;s8;s11s12;s10;s13;s13;s4;s4;s16;s17;s1s20s21;s9;s9;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.370742 0.000000 11.031040 4.893004 0.000000 11.404400 3.453394 3.729573 0.000000 7.104159 2.314245 4.233407 4.581280 0.000000 8.374005 1.408941 3.657442 3.269962 1.423279 0.000000 9.620478 2.492530 2.408756 2.503471 2.517941 1.405784 0.000000 6.134045 2.318410 5.655017 5.374619 1.466191 2.318394 3.685746 0.000000 10.935341 3.021362 2.887813 1.490606 3.903171 2.561412 1.516853 4.848082 0.000000 7.060440 1.424526 5.923192 4.799595 2.288689 2.268946 3.630261 1.390849 4.408491 0.000000 9.690460 3.713193 1.412033 3.511738 2.821397 2.371108 1.419064 4.248662 2.586163 4.600887 0.000000 7.274459 3.632961 3.759643 5.199185 1.415726 2.434337 2.912803 2.664232 4.429270 3.692640 2.467638 0.000000 4.657273 3.750283 6.836757 6.811086 2.630406 3.754241 5.073136 1.476810 6.306184 2.565067 5.428525 3.358763 0.000000 8.636655 4.155737 2.469807 4.748637 2.427702 2.758554 2.492321 3.865513 3.899832 4.632704 1.425367 1.408397 4.739680 0.000000 7.227224 2.458323 7.289847 5.618399 3.772837 3.649791 4.921249 2.657684 5.416457 1.493178 6.018033 5.164991 3.321258 6.123779 0.000000 4.108818 4.500222 8.005122 7.821271 3.825828 4.787033 6.141894 2.530378 7.259870 3.159877 6.603100 4.606089 1.423342 5.966251 3.383372 0.000000 4.108800 4.769984 7.084036 7.430091 3.182302 4.487515 5.657186 2.519270 7.013316 3.747294 5.728941 3.413246 1.423865 4.788623 4.566259 2.439867 0.000000 12.587490 4.369270 4.877141 1.475628 5.881234 4.501046 3.796502 6.523615 2.449943 5.726879 4.844451 6.596138 7.974526 6.145299 6.272717 8.855678 8.711691 0.000000 11.809378 4.490147 3.448213 1.476641 5.053029 3.978628 3.052000 6.026661 2.473774 5.711226 3.534963 5.355450 7.370565 4.693335 6.659527 8.539208 7.732440 2.450452 0.000000 2.796912 5.892448 9.186106 9.168093 5.037083 6.117382 7.450862 3.828430 8.626927 4.537209 7.791127 5.603676 2.472155 6.998447 4.624992 1.411310 2.826750 10.231062 9.811807 0.000000 2.797079 6.102225 8.387487 8.834041 4.562394 5.883208 7.052369 3.820344 8.418015 4.967333 7.057973 4.662857 2.471688 6.015844 5.556451 2.825927 1.410771 10.105763 9.112824 2.457988 0.000000 1.825598 6.553299 9.335012 9.596535 5.313187 6.556856 7.822693 4.308453 9.117414 5.264739 7.967494 5.606293 2.831675 6.999527 5.559611 2.426600 2.427087 10.774675 10.045929 1.407664 1.408215 0.000000 10.925939 2.750770 3.804901 2.097415 4.124037 2.736209 2.142714 4.816332 1.106079 4.143678 3.372941 4.877195 6.282173 4.562671 4.954784 7.051558 7.183035 2.558430 3.395789 8.452833 8.562749 9.104004 0.000000 11.738021 4.056889 2.451296 2.168022 4.650830 3.431217 2.155642 5.736538 1.116262 5.413677 2.695305 4.915253 7.161875 4.104868 6.464553 8.126153 7.809898 2.824981 2.743296 9.475739 9.202629 9.935355 1.797139 0.000000 6.529814 4.506529 4.640967 6.268066 2.193753 3.441180 4.006374 3.026418 5.522773 4.281686 3.456585 1.093939 3.221140 2.173694 5.673629 4.421429 2.923390 7.674823 6.357472 5.186772 3.974175 4.982588 5.947675 5.983637 0.000000 9.002798 5.253095 2.702865 5.601131 3.425333 3.856188 3.473042 4.806622 4.769171 5.680789 2.184163 2.171312 5.498011 1.097905 7.173810 6.715941 5.340792 6.983982 5.348188 7.623229 6.432361 7.480967 5.496312 4.786758 2.498457 0.000000 8.068414 2.622989 7.444498 5.235877 4.318281 3.929901 5.051662 3.404885 5.308989 2.141279 6.262571 5.721850 4.191990 6.545195 1.104528 4.392591 5.300613 5.735230 6.288674 5.581020 6.327126 6.426186 4.854090 6.400198 6.331225 7.620028 0.000000 6.371119 3.378381 8.047070 6.544456 4.203609 4.395318 5.743231 2.859204 6.382588 2.142738 6.715500 5.508073 3.012252 6.624974 1.102105 2.830165 4.162858 7.264503 7.473866 3.874912 4.941510 4.802449 5.997428 7.433132 5.828965 7.620505 1.792353 0.000000 7.648765 2.897211 7.672293 6.038890 4.349816 4.128841 5.313791 3.304830 5.677843 2.166963 6.449532 5.718079 3.930729 6.622431 1.107031 3.703800 5.291069 6.541464 7.221997 4.920171 6.212672 6.037735 5.028528 6.658529 6.239120 7.670602 1.780723 1.790157 0.000000 4.961766 4.254398 8.119074 7.692050 4.069345 4.769708 6.117316 2.753075 7.076652 2.951454 6.743563 5.025750 2.182768 6.292495 2.898811 1.095052 3.435992 8.592265 8.575967 2.165146 3.920392 3.415437 6.707008 7.947819 5.020676 7.122035 3.978445 2.478734 2.918938 0.000000 4.962479 4.740544 6.441702 6.957330 2.936664 4.224924 5.230153 2.733482 6.623564 3.978106 5.150581 2.907367 2.182519 4.164944 4.989827 3.435648 1.094952 8.313371 7.072379 3.921288 2.165562 3.416481 6.955044 7.373295 2.426812 4.648444 5.578866 4.736992 5.810454 4.347497 0.000000 12.981924 4.961218 5.658212 2.117496 6.501204 5.185180 4.598602 7.052671 3.404906 6.220074 5.614509 7.245718 8.454826 6.850662 6.638527 9.354534 9.127004 1.104896 2.672304 10.696701 10.497268 11.194555 3.574844 3.827720 8.294857 7.678877 5.953661 7.564842 6.999630 9.132209 8.691801 0.000000 13.453769 5.221329 4.841789 2.182116 6.569529 5.188601 4.255380 7.345863 2.793249 6.623234 5.108657 7.135271 8.813832 6.496199 7.241604 9.708026 9.534565 1.121188 2.805441 11.093847 10.940929 11.633310 2.960021 2.713326 8.224493 7.229510 6.768025 8.259258 7.436602 9.430703 9.103484 1.798629 0.000000 12.398893 4.061874 5.434386 2.120738 5.890170 4.482498 4.006669 6.346427 2.679277 5.381086 5.228578 6.772122 7.791511 6.479573 5.740876 8.520529 8.681735 1.104966 3.401859 9.913444 10.053394 10.587565 2.306658 3.190585 7.843841 7.398934 5.193101 6.781115 5.860364 8.132929 8.418512 1.788213 1.801715 0.000000 12.656440 5.330704 3.222282 2.175944 5.763237 4.695378 3.535429 6.863554 2.812282 6.607022 3.748569 5.885752 8.216429 4.993320 7.609545 9.391557 8.557955 2.794214 1.119417 10.670233 9.938293 10.894509 3.769396 2.615999 6.882220 5.489746 7.285361 8.460391 8.096678 9.414030 7.869054 3.112420 2.686847 3.816448 0.000000 12.224702 5.056188 4.503242 2.116467 5.762156 4.735379 4.008579 6.589372 3.420355 6.193643 4.544722 6.144050 7.882097 5.597029 6.988039 9.046244 8.196651 2.677173 1.105059 10.288021 9.544195 10.490346 4.205088 3.771398 7.100581 6.244226 6.469363 7.750027 7.620272 9.104512 7.516695 2.421343 3.133204 3.663502 1.804937 0.000000 11.007240 4.287313 2.986615 2.121430 4.369776 3.529679 2.688568 5.438678 2.708772 5.358592 2.890738 4.503325 6.693907 3.846711 6.456656 7.949827 6.906574 3.401359 1.102981 9.159887 8.263444 9.277015 3.724940 3.051540 5.444635 4.459267 6.210260 7.172168 7.111970 8.108222 6.167302 3.665158 3.821811 4.224649 1.795465 1.788675 0.000000 2.926322 6.612254 10.095514 9.980927 5.965193 6.960652 8.303684 4.711505 9.410540 5.242026 8.706009 6.582013 3.463896 7.958190 5.097935 2.182988 3.920469 10.965697 10.713636 1.093785 3.446547 2.176872 9.138480 10.261025 6.185624 8.591464 6.061883 4.301624 5.208837 2.500642 5.015034 11.442032 11.830060 10.563184 11.573918 11.190247 10.113513 0.000000 2.925862 6.939653 8.787068 9.432248 5.249952 6.595916 7.666760 4.700318 9.071676 5.889265 7.525264 5.130074 3.463611 6.388991 6.534013 3.919703 2.182452 10.756586 9.558983 3.446310 1.093808 2.177080 9.319276 9.815025 4.324898 6.659138 7.235955 5.920394 7.247532 5.014146 2.501455 11.107208 11.575063 10.792687 10.358269 9.953870 8.640521 4.345664 0.000000 11.132146 5.674895 0.988737 4.675335 4.675138 4.356132 3.247059 6.136467 3.871939 6.582716 1.986471 3.911479 7.183403 2.509227 8.003958 8.378452 7.276574 5.832543 4.238850 9.472452 8.503555 9.508480 4.766955 3.405094 4.617947 2.314925 8.226861 8.691700 8.408442 8.578701 6.579897 6.576127 5.755790 6.418706 3.939107 5.235557 3.661389 10.403614 8.807601 0.000000 0.6221547 0.1066216 0.0955468 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= 246 246 250 250 250 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12462 LenP2D= 39278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.30D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 244 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1360.26155409028 -1360.35917695041 -0.097622860120 -1360.57222342613 -0.213046475730 -1359.95174566782 0.620477758320 -1360.57696889778 -0.625223229967 -1360.65152089333 -0.074551995544 -1360.65174691991 -0.000226026585 -1360.65187559027 -0.000128670361 -1360.65188278613 -0.000007195858 -1360.65188569158 -0.000002905455 -1360.65180292404 0.000082767541 -1360.65180360670 -0.000000682654 -1360.65180340737 0.000000199325 -1360.65180366692 -0.000000259545 -1360.65180367424 -0.000000007325 -1360.65180367481 -0.000000000572 -1360.65180367489 -0.000000000075 -1360.65180367492 -0.000000000030 -1360.65180367 18 1.356656934643e+03 -6.877748332475e+03 2.317473825480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29784089e-01 -3.81407669e-01 -1.38690294e-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 37 38 39 40 17 8 8 7 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 1 -0.046465966 -0.004338598 -0.004057360 0.036515164 0.020954537 0.007765908 0.034412502 0.000852425 0.002935533 -0.003287492 0.007780009 -0.002394684 -0.006747272 -0.022957703 -0.004249824 0.028132643 -0.017386652 0.000868382 0.011050223 0.002032881 -0.001946974 0.003798746 0.017299989 0.002856918 0.000513569 0.004186287 0.008707251 -0.024018624 0.007950967 -0.000330621 -0.016810186 0.008906632 0.000500017 -0.002569820 -0.006691477 -0.001099885 -0.004283515 -0.005597449 -0.001414491 -0.024604654 -0.004263785 -0.002170279 -0.005673805 0.007833293 0.000845094 -0.005508393 -0.001985304 0.007609693 -0.004337747 0.000442545 -0.008520522 -0.005579018 0.008730746 0.004250043 -0.005251423 0.010240896 -0.007671743 -0.006314157 -0.002255973 0.012581819 -0.004287642 0.001709984 -0.013501188 0.030178491 0.002713809 0.002688544 0.003135303 0.005947339 0.006573652 0.007030351 -0.012098342 -0.001661044 -0.005314115 -0.002578819 -0.000822377 0.001461093 -0.007619283 -0.001052913 0.004984699 0.000626879 0.000350501 -0.005432055 0.003875010 -0.004002955 -0.006063707 0.002678447 0.004258895 0.003868930 -0.000347680 0.003429961 0.004325878 0.000595444 -0.002736374 -0.000513080 0.004139321 -0.004489980 0.014299823 -0.006629115 -0.003181503 -0.000199454 -0.000522222 0.006635126 0.010071423 -0.010107503 -0.006100677 0.002180013 0.006118277 -0.001338764 -0.005064488 -0.004879431 0.003065035 -0.005107125 -0.000936533 0.003218370 -0.004578648 0.000184299 -0.004093691 0.002053537 -0.014604148 -0.002302895 0.046465966 0.010310807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1360.68600490724 -1360.68605517054 -0.000050263303 -1360.68602060191 0.000034568630 -1360.68602056520 0.000000036708 -1360.68602094924 -0.000000384036 -1360.68602112431 -0.000000175069 -1360.68602117311 -0.000000048802 -1360.68602117505 -0.000000001939 -1360.68602117523 -0.000000000179 -1360.68602117520 0.000000000033 -1360.68602118 10 1.354933963462e+03 -6.784293418597e+03 2.271683757348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703187 -18.820031 -18.796346 -13.979748 -9.972235 -9.969638 -9.967009 -9.960100 -9.933190 -9.924482 -9.924331 -9.921190 -9.920369 -9.919125 -9.917846 -9.916798 -9.916707 -9.916064 -9.913701 -9.907391 -9.901672 -9.895785 -9.182207 -7.007916 -6.994274 -6.993930 -1.009968 -0.973380 -0.826419 -0.812861 -0.785392 -0.771112 -0.739055 -0.701038 -0.698075 -0.692596 -0.670760 -0.631943 -0.625604 -0.624026 -0.575496 -0.565838 -0.559278 -0.543834 -0.529297 -0.510276 -0.490117 -0.457410 -0.446268 -0.441953 -0.426324 -0.424562 -0.416933 -0.408225 -0.403939 -0.399073 -0.396952 -0.390352 -0.376346 -0.370323 -0.367083 -0.366235 -0.353805 -0.345749 -0.344562 -0.343141 -0.333031 -0.327751 -0.324180 -0.317366 -0.316817 -0.311644 -0.307222 -0.298890 -0.290671 -0.285214 -0.269205 -0.250591 -0.242717 -0.221032 -0.210715 -0.181078 -0.149179 -0.063007 -0.053801 -0.045959 -0.026476 -0.014869 0.021347 0.025397 0.065950 0.081692 0.084167 0.090525 0.095479 0.099744 0.114479 0.119187 0.121649 0.129999 0.133280 0.138021 0.141595 0.145260 0.151928 0.154685 0.156456 0.158595 0.166236 0.167872 0.172733 0.175365 0.181169 0.194200 0.196464 0.202304 0.206328 0.210988 0.213745 0.217226 0.228452 0.239666 0.244522 0.257791 0.267284 0.270955 0.273209 0.275804 0.276866 0.282678 0.286246 0.295833 0.301467 0.306878 0.311161 0.318121 0.324243 0.334626 0.339012 0.342254 0.344078 0.346905 0.351832 0.353293 0.363058 0.369524 0.370408 0.380334 0.381890 0.387364 0.393914 0.398035 0.402371 0.407781 0.409296 0.419099 0.428644 0.431423 0.438329 0.448159 0.452345 0.465543 0.474164 0.481138 0.494119 0.494682 0.503754 0.522140 0.523583 0.527531 0.541591 0.561218 0.575920 0.582790 0.591747 0.606183 0.615632 0.629664 0.635410 0.650442 0.666860 0.678612 0.685833 0.694814 0.707775 0.711715 0.729298 0.739210 0.755593 0.768902 0.776523 0.795948 0.802287 0.836193 0.843383 0.854974 0.866985 0.877176 0.880460 0.907657 0.914126 0.941457 0.943766 0.959406 0.971102 0.982165 0.994232 1.000048 1.008039 1.039053 1.046387 1.060402 1.067939 1.079496 1.103484 1.104581 1.113496 1.130524 1.140935 1.148113 1.159190 1.163490 1.177451 1.186721 1.207198 1.220492 1.226426 1.253614 1.275989 1.298088 1.313195 1.363401 1.391227 1.415052 1.470437 1.555019 1.725064 1.797710 5.874895 5.905719 5.910224 8.806117 22.288211 22.405175 22.493440 22.548020 22.557812 22.560884 22.573237 22.582972 22.609212 22.618120 22.647694 22.661669 22.678237 22.689086 22.724771 22.764683 22.780433 22.817168 31.533088 41.516415 41.549968 217.707742 137.016898 29.115490 29.116869 22.050139 15.956310 15.956524 15.955335 15.951981 15.954146 15.954524 15.954672 15.954285 15.954206 15.952518 15.953178 15.957299 15.954031 15.952431 15.954710 15.955301 15.957799 15.957652 21.398082 20.479134 20.497484 20.497529 2.469738 2.574389 1.740695 1.831311 1.697721 2.060337 1.919736 1.590689 1.697859 1.624853 1.983980 1.699001 1.510633 1.481589 1.582577 1.561423 1.647522 1.793960 1.510998 1.443460 1.488967 1.419783 1.569829 1.497009 1.500749 1.373096 1.189977 1.252783 1.231100 1.514899 1.119955 1.206423 1.396234 1.723392 1.178357 1.281433 1.131383 1.481019 1.528522 1.391627 1.115649 1.814036 1.551777 1.664207 1.641217 1.322790 1.407384 1.675992 1.806248 1.662917 2.373250 1.648224 1.142782 1.489739 1.607694 1.611838 1.673705 1.615992 1.385121 1.529525 1.829283 2.627920 1.736555 1.590672 1.740770 1.735273 1.253936 1.691622 1.376687 1.405215 1.312126 1.336466 1.441031 1.318726 1.207862 1.207980 1.561451 1.506854 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0.01131 0.02423 -0.20304 0.35353 -0.18828 0.00029 0.00043 -0.00213 -0.00171 -0.00632 -0.01091 -0.02371 -0.01145 -0.00171 0.00264 -0.00976 -0.05239 0.00124 -0.04073 0.02730 -0.01065 -0.01253 0.00226 -0.03964 -0.02255 -0.02130 -0.01787 0.00364 -0.00271 0.00088 -0.00040 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 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 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97456 1.01043 1.08730 0.92839 1.78256 1.80220 1.80281 0.22888 0.22781 0.22744 0.66626 0.91132 0.92262 0.58055 0.97220 0.96820 1.13239 0.85924 0.95586 0.90454 1.07795 1.11910 1.22074 0.25338 0.29475 0.43200 1.13230 0.85944 0.94694 0.90221 1.10934 1.05568 1.28957 0.37812 0.26069 0.50089 1.15943 0.83091 0.83668 0.72329 1.11026 0.99080 0.89953 0.31599 0.15576 0.06047 1.17426 0.81382 0.74476 0.45666 0.89018 0.91282 0.83801 -0.12253 -0.04541 0.20460 1.17437 0.81363 0.76388 0.40122 0.97273 0.75436 0.82836 -0.03358 0.10850 0.18939 1.17428 0.81386 0.74611 0.41221 0.90629 0.88940 0.82571 -0.08055 -0.13950 0.21153 1.17423 0.81385 0.73911 0.45995 0.90506 0.88693 0.85265 -0.14479 -0.03348 0.24147 1.17429 0.81412 0.72720 0.69835 0.89381 0.88420 0.86965 0.16103 0.12773 0.12586 1.17446 0.81382 0.76547 0.39142 0.71700 0.93862 0.85122 0.00274 -0.02333 0.18059 1.17444 0.81387 0.76727 0.38551 0.79363 0.90015 0.83307 0.00739 -0.01824 0.19032 1.17435 0.81402 0.74745 0.56638 0.93390 0.89697 0.78814 0.13750 0.07693 0.23274 1.17434 0.81381 0.75083 0.47927 0.90625 0.80972 0.88692 -0.11924 0.14548 -0.19582 1.17431 0.81411 0.74045 0.54862 0.90022 0.90770 0.82937 0.06084 0.17930 0.27041 1.17414 0.81432 0.72245 0.72523 0.94277 0.87933 0.92910 0.22511 0.17294 0.21444 1.17438 0.81397 0.75142 0.56571 0.91189 0.79938 0.90004 0.04518 0.24469 0.19229 1.17438 0.81396 0.75129 0.56797 0.92217 0.79757 0.89227 0.09705 0.22545 0.16422 1.17430 0.81434 0.73495 0.68111 0.86666 0.87815 0.92780 0.16197 0.16193 0.21363 1.17429 0.81433 0.73375 0.68943 0.92941 0.92068 0.82532 0.21860 0.19119 0.11685 1.17438 0.81407 0.75169 0.53057 0.93046 0.80087 0.88689 0.07806 0.18247 0.07817 1.17438 0.81407 0.75166 0.53129 0.91224 0.80786 0.89768 -0.00971 0.21733 0.12989 1.17450 0.81398 0.74900 0.65695 0.75206 0.85386 0.92527 -0.04150 0.19246 0.03995 0.51337 0.26733 0.50905 0.26795 0.51541 0.23363 0.51333 0.27153 0.50486 0.23971 0.50720 0.23927 0.50595 0.25286 0.51597 0.23201 0.51523 0.22836 0.51334 0.26465 0.50884 0.30668 0.51378 0.26024 0.50844 0.30192 0.51375 0.27217 0.51422 0.24524 0.51188 0.23322 0.51188 0.23287 0.48481 0.15943 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 Cl O O N 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 H -0.061386 -0.249954 -0.435178 -0.083118 0.132833 0.027143 0.240659 0.105018 -0.476245 0.187988 0.152591 -0.368379 0.348414 -0.425336 -0.799844 -0.398952 -0.406329 -0.614836 -0.613856 -0.227619 -0.226681 -0.116533 0.219295 0.223007 0.250956 0.215137 0.255432 0.253525 0.241195 0.252020 0.256404 0.222014 0.184479 0.225975 0.189643 0.214081 0.240534 0.254897 0.255249 0.355758 0.00000 6.16834560e-01 -4.05554716e-01 1.89601812e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5678 -1.0308 0.0482 1.8770 -148.8440 -122.2013 -130.8980 -7.3029 -4.6032 10.7157 -14.8629 11.7798 3.0831 -7.3029 -4.6032 10.7157 278.7491 -49.8135 29.5013 74.0638 9.0253 19.7854 28.6757 -0.4746 -4.0367 -7.0094 -12628.7180 -1525.5307 -697.0196 -225.4800 -4.2032 -354.0050 -152.6659 131.0108 -218.6896 -2149.3056 -1980.7415 -388.7119 14.6965 -9.2965 -62.7919 0 -1360.6860212 9.636E-9 3.023E-5 -11.0501887,8.7579766,2.292212,-5.4295042,-3.4223679,7.966877 C01 [X(C18H18Cl1N1O2)] 0.6168346 -0.4055547 0.0189602 @ -0.000032238 -0.000002720 -0.000003679 0.000130906 -0.000058453 -0.000052181 0.000035943 0.000003997 -0.000030248 -0.000002801 0.000008468 0.000002539 0.000012895 -0.000043294 0.000005783 -0.000051231 0.000086330 0.000002863 0.000032364 -0.000033728 0.000003100 -0.000015081 -0.000003850 -0.000048686 -0.000013269 -0.000000748 0.000027843 -0.000169813 -0.000035363 0.000085727 -0.000021705 0.000027190 0.000027431 -0.000010896 0.000019100 0.000033438 0.000103937 0.000031707 -0.000049273 -0.000000287 -0.000000473 -0.000013311 0.000019414 0.000024330 -0.000005981 -0.000017116 -0.000025070 0.000006259 -0.000030063 0.000018990 0.000032456 0.000012396 0.000006956 0.000000806 0.000016819 0.000001285 -0.000008110 0.000020261 0.000010354 0.000014305 -0.000002079 -0.000001399 -0.000001136 0.000016460 0.000000098 -0.000012126 0.000003760 -0.000014277 0.000001996 -0.000007513 -0.000009210 -0.000006080 -0.000000039 -0.000010859 -0.000021284 -0.000009124 -0.000000526 -0.000006348 0.000011320 -0.000003975 -0.000015610 -0.000001790 0.000027524 0.000021061 -0.000005913 -0.000006617 -0.000001728 -0.000013089 0.000007061 0.000005418 0.000001975 -0.000006230 -0.000010938 -0.000000641 -0.000000663 0.000001700 0.000000619 -0.000001765 0.000002539 -0.000003936 -0.000004397 0.000002742 -0.000002224 0.000000673 0.000006243 -0.000000268 -0.000003048 -0.000005744 -0.000005910 -0.000006674 0.000006949 -0.000000080 0.000003831 -0.000000284 0.000003787 0.000003119 -0.000007824 -0.000005751 -0.000007672 0.000009374 297.6510999999998 AuxInfo=1/0/N:15,18,19,16,17,20,21,12,14,9,10,13,22,5,7,11,8,6,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ClOONC3C3C3C3CC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s4s7;s2s8;s3s7;s5;s8;s11s12;s10;s13;s13;s4;s4;s16;s17;s1s20s21;s9;s9;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000052938 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:15,18,19,16,17,20,21,12,14,9,10,13,22,5,7,11,8,6,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ClOONC3C3C3C3CC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s4s7;s2s8;s3s7;s5;s8;s11s12;s10;s13;s13;s4;s4;s16;s17;s1s20s21;s9;s9;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19806.inp" -scrdir="/scratch/" chk=000052938-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 000052938 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 35 16 16 14 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 1 34.9688527 15.9949146 15.9949146 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 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 0 2 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 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 (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| 0.000179 0.000048 0.107250 0.026938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024472e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1796.9897127780 264 612 264 83 83 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 40 40 40 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 0 297.6510999999998 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2.695305 4.915253 7.161875 4.104868 6.464553 8.126153 7.809898 2.824981 2.743297 9.475739 9.202629 9.935355 1.797140 0.000000 6.529813 4.506529 4.640967 6.268065 2.193753 3.441180 4.006374 3.026417 5.522773 4.281686 3.456585 1.093939 3.221140 2.173694 5.673629 4.421429 2.923389 7.674823 6.357472 5.186772 3.974175 4.982588 5.947675 5.983637 0.000000 9.002797 5.253095 2.702865 5.601131 3.425333 3.856188 3.473043 4.806621 4.769171 5.680789 2.184163 2.171311 5.498010 1.097905 7.173809 6.715941 5.340792 6.983982 5.348188 7.623229 6.432361 7.480967 5.496312 4.786758 2.498457 0.000000 8.068414 2.622989 7.444498 5.235878 4.318281 3.929901 5.051662 3.404884 5.308989 2.141279 6.262571 5.721850 4.191990 6.545195 1.104528 4.392591 5.300613 5.735230 6.288674 5.581020 6.327126 6.426186 4.854090 6.400198 6.331224 7.620028 0.000000 6.371119 3.378382 8.047071 6.544456 4.203609 4.395319 5.743231 2.859205 6.382589 2.142739 6.715500 5.508074 3.012252 6.624975 1.102106 2.830165 4.162858 7.264504 7.473867 3.874912 4.941510 4.802449 5.997428 7.433133 5.828965 7.620505 1.792353 0.000000 7.648765 2.897212 7.672293 6.038890 4.349815 4.128841 5.313791 3.304830 5.677843 2.166962 6.449532 5.718080 3.930729 6.622431 1.107032 3.703800 5.291069 6.541465 7.221998 4.920171 6.212672 6.037735 5.028528 6.658529 6.239119 7.670602 1.780724 1.790157 0.000000 4.961765 4.254398 8.119075 7.692050 4.069345 4.769707 6.117315 2.753075 7.076652 2.951454 6.743563 5.025751 2.182767 6.292496 2.898810 1.095052 3.435992 8.592265 8.575968 2.165146 3.920392 3.415437 6.707008 7.947820 5.020676 7.122035 3.978445 2.478734 2.918938 0.000000 4.962478 4.740544 6.441702 6.957330 2.936664 4.224924 5.230153 2.733482 6.623565 3.978106 5.150581 2.907368 2.182520 4.164945 4.989826 3.435648 1.094952 8.313371 7.072380 3.921288 2.165562 3.416480 6.955045 7.373296 2.426813 4.648444 5.578866 4.736992 5.810454 4.347498 0.000000 12.981923 4.961217 5.658212 2.117496 6.501203 5.185180 4.598602 7.052670 3.404905 6.220073 5.614509 7.245717 8.454825 6.850661 6.638526 9.354533 9.127003 1.104895 2.672303 10.696700 10.497268 11.194555 3.574844 3.827720 8.294856 7.678876 5.953661 7.564842 6.999629 9.132209 8.691801 0.000000 13.453769 5.221329 4.841789 2.182116 6.569529 5.188601 4.255380 7.345862 2.793249 6.623234 5.108657 7.135271 8.813832 6.496198 7.241604 9.708025 9.534565 1.121188 2.805440 11.093847 10.940928 11.633309 2.960021 2.713326 8.224492 7.229510 6.768025 8.259259 7.436602 9.430703 9.103484 1.798628 0.000000 12.398892 4.061874 5.434387 2.120739 5.890170 4.482498 4.006669 6.346427 2.679277 5.381086 5.228578 6.772122 7.791510 6.479573 5.740875 8.520529 8.681735 1.104967 3.401860 9.913444 10.053394 10.587564 2.306658 3.190585 7.843841 7.398934 5.193101 6.781115 5.860364 8.132929 8.418512 1.788213 1.801715 0.000000 12.656439 5.330704 3.222282 2.175944 5.763237 4.695379 3.535430 6.863553 2.812282 6.607022 3.748568 5.885751 8.216429 4.993320 7.609545 9.391557 8.557954 2.794215 1.119417 10.670233 9.938293 10.894508 3.769396 2.615999 6.882219 5.489745 7.285361 8.460392 8.096678 9.414030 7.869054 3.112420 2.686848 3.816448 0.000000 12.224702 5.056188 4.503242 2.116467 5.762156 4.735380 4.008579 6.589372 3.420355 6.193644 4.544722 6.144050 7.882097 5.597029 6.988039 9.046244 8.196651 2.677173 1.105058 10.288021 9.544195 10.490346 4.205088 3.771398 7.100580 6.244226 6.469364 7.750028 7.620272 9.104512 7.516695 2.421343 3.133204 3.663502 1.804937 0.000000 11.007239 4.287312 2.986615 2.121430 4.369776 3.529679 2.688568 5.438678 2.708772 5.358592 2.890738 4.503325 6.693907 3.846711 6.456655 7.949827 6.906574 3.401359 1.102981 9.159887 8.263444 9.277015 3.724940 3.051540 5.444634 4.459267 6.210260 7.172168 7.111970 8.108222 6.167302 3.665157 3.821811 4.224649 1.795465 1.788675 0.000000 2.926322 6.612253 10.095513 9.980926 5.965192 6.960651 8.303683 4.711504 9.410540 5.242026 8.706008 6.582013 3.463896 7.958190 5.097935 2.182987 3.920469 10.965696 10.713636 1.093785 3.446546 2.176871 9.138479 10.261025 6.185624 8.591463 6.061882 4.301623 5.208837 2.500641 5.015033 11.442031 11.830059 10.563183 11.573917 11.190246 10.113513 0.000000 2.925862 6.939652 8.787067 9.432248 5.249952 6.595915 7.666759 4.700318 9.071676 5.889265 7.525263 5.130074 3.463611 6.388991 6.534012 3.919702 2.182452 10.756586 9.558983 3.446310 1.093807 2.177080 9.319275 9.815025 4.324897 6.659137 7.235954 5.920393 7.247532 5.014146 2.501454 11.107207 11.575062 10.792686 10.358268 9.953870 8.640521 4.345663 0.000000 11.132146 5.674895 0.988737 4.675335 4.675139 4.356133 3.247060 6.136467 3.871940 6.582716 1.986472 3.911479 7.183403 2.509227 8.003957 8.378452 7.276574 5.832543 4.238851 9.472452 8.503556 9.508480 4.766956 3.405093 4.617947 2.314925 8.226861 8.691701 8.408442 8.578702 6.579898 6.576127 5.755790 6.418706 3.939106 5.235557 3.661389 10.403614 8.807601 0.000000 C18H18ClNO2 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 0 297.6510999999998 AuxInfo=1/0/N:15,18,19,16,17,20,21,12,14,9,10,13,22,5,7,11,8,6,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ClOONC3C3C3C3CC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s4s7;s2s8;s3s7;s5;s8;s11s12;s10;s13;s13;s4;s4;s16;s17;s1s20s21;s9;s9;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6221547 0.1066216 0.0955468 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= 14878 NPrTT= 75206 LenC2= 12462 LenP2D= 39278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.30D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 244 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1360.34180058430 -1360.42390604688 -0.082105462574 -1360.62220678232 -0.198300735445 -1360.61720429110 0.005002491225 -1360.68026985138 -0.063065560283 -1360.68582388534 -0.005554033963 -1360.68599246925 -0.000168583906 -1360.68604473755 -0.000052268296 -1360.68605065293 -0.000005915389 -1360.68597701883 0.000073634101 -1360.68597724035 -0.000000221513 -1360.68597733820 -0.000000097854 -1360.68597773080 -0.000000392596 -1360.68597774519 -0.000000014399 -1360.68597774657 -0.000000001374 -1360.68597774667 -0.000000000099 -1360.68597774667 -0.000000000005 -1360.68597775 17 1.354934276016e+03 -6.784294274846e+03 2.271684308305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134281. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 6.28D+02 1.23D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.80D+02 2.49D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 8.58D-01 1.54D-01. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 7.70D-04 3.62D-03. 86 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.35D-07 2.40D-05. 12 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.38D-11 2.60D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.14D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.822 2.186 223.575 5.783 -15.183 127.438 557.013 -6.714 469.810 18.783 -51.195 219.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3943.100S 2017-05-18T04:32:36.000+02:00 -100.70318 -18.82003 -18.79634 -13.97972 -9.97222 -9.96964 -9.96701 -9.96009 -9.93319 -9.92449 -9.92433 -9.92119 -9.92037 -9.91912 -9.91783 -9.91679 -9.91670 -9.91607 -9.91369 -9.90739 -9.90166 -9.89579 -9.18220 -7.00791 -6.99427 -6.99392 -1.00997 -0.97337 -0.82641 -0.81286 -0.78539 -0.77111 -0.73905 -0.70104 -0.69807 -0.69259 -0.67076 -0.63194 -0.62560 -0.62402 -0.57549 -0.56584 -0.55928 -0.54383 -0.52929 -0.51028 -0.49012 -0.45741 -0.44627 -0.44195 -0.42632 -0.42456 -0.41693 -0.40822 -0.40394 -0.39907 -0.39695 -0.39035 -0.37634 -0.37032 -0.36708 -0.36623 -0.35381 -0.34575 -0.34456 -0.34314 -0.33303 -0.32775 -0.32418 -0.31737 -0.31681 -0.31164 -0.30722 -0.29889 -0.29067 -0.28521 -0.26921 -0.25059 -0.24271 -0.22103 -0.21071 -0.18107 -0.14916 -0.06300 -0.05380 -0.04596 -0.02647 -0.01487 0.02135 0.02541 0.06596 0.08170 0.08416 0.09053 0.09548 0.09974 0.11448 0.11919 0.12165 0.13000 0.13328 0.13803 0.14160 0.14527 0.15194 0.15469 0.15645 0.15860 0.16625 0.16788 0.17274 0.17538 0.18118 0.19420 0.19647 0.20231 0.20634 0.21097 0.21377 0.21721 0.22846 0.23968 0.24456 0.25780 0.26733 0.27097 0.27321 0.27579 0.27681 0.28271 0.28624 0.29584 0.30150 0.30690 0.31115 0.31812 0.32426 0.33465 0.33903 0.34227 0.34406 0.34691 0.35182 0.35327 0.36307 0.36956 0.37042 0.38035 0.38190 0.38737 0.39393 0.39800 0.40237 0.40780 0.40928 0.41909 0.42864 0.43144 0.43834 0.44818 0.45236 0.46556 0.47417 0.48118 0.49412 0.49472 0.50377 0.52214 0.52358 0.52754 0.54160 0.56126 0.57594 0.58282 0.59176 0.60621 0.61564 0.62969 0.63543 0.65045 0.66689 0.67865 0.68579 0.69481 0.70782 0.71173 0.72932 0.73923 0.75561 0.76891 0.77654 0.79597 0.80228 0.83620 0.84338 0.85498 0.86699 0.87718 0.88046 0.90766 0.91410 0.94146 0.94377 0.95941 0.97110 0.98218 0.99424 1.00007 1.00805 1.03908 1.04642 1.06042 1.06795 1.07951 1.10350 1.10462 1.11351 1.13053 1.14093 1.14812 1.15921 1.16350 1.17747 1.18672 1.20721 1.22051 1.22642 1.25363 1.27599 1.29809 1.31320 1.36340 1.39126 1.41505 1.47045 1.55504 1.72509 1.79772 5.87488 5.90568 5.91023 8.80612 22.28821 22.40518 22.49344 22.54803 22.55781 22.56088 22.57324 22.58298 22.60921 22.61812 22.64770 22.66168 22.67824 22.68908 22.72478 22.76468 22.78044 22.81717 31.53312 41.51642 41.54997 217.70775 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 Cl O O N 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 H -0.061399 -0.249937 -0.435237 -0.083128 0.132872 0.027123 0.240486 0.105095 -0.476153 0.187858 0.152813 -0.368420 0.348499 -0.425377 -0.799813 -0.398984 -0.406340 -0.614751 -0.613821 -0.227719 -0.226606 -0.116489 0.219274 0.222918 0.250966 0.215145 0.255443 0.253517 0.241200 0.252010 0.256457 0.221998 0.184455 0.225942 0.189637 0.214066 0.240512 0.254926 0.255219 0.355744 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 Cl O O N C C C C C C C C C C C C C C C C C C -0.061399 -0.249937 -0.079493 -0.083128 0.132872 0.027123 0.240486 0.105095 -0.033960 0.187858 0.152813 -0.117453 0.348499 -0.210232 -0.049653 -0.146974 -0.149883 0.017645 0.030393 0.027207 0.028613 -0.116489 0.00000 -6.00439071e-01 -3.86873034e-01 -1.88180504e-01 3.41822064e+02 2.18565955e+00 2.23575080e+02 5.78256487e+00 -1.51832577e+01 1.27437523e+02 -8.7801 -7.1175 -3.4891 -0.0022 -0.0022 -0.0020 23.3854 33.1815 35.1076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6998 32.9549 35.0654 50.1570 57.3197 79.2783 109.8480 126.5028 150.2958 174.8097 176.6353 201.8774 210.2885 232.4064 245.5857 258.4292 270.8673 299.8269 311.6326 317.3242 322.3021 351.1744 355.4944 397.5248 412.6600 415.1065 423.3385 465.5700 480.3371 500.3579 533.6001 573.2708 581.0457 610.6377 621.2622 636.9673 675.9115 707.8233 716.3893 744.1095 757.6465 791.2331 812.4619 823.7807 832.0460 846.4635 891.1228 920.7185 922.6019 954.1298 969.2410 994.2396 1007.2811 1015.6235 1020.7651 1034.0095 1043.1866 1051.1968 1074.5820 1088.4290 1109.5800 1132.2685 1149.7309 1162.2185 1168.6504 1187.1575 1195.2692 1226.5924 1245.0029 1252.3952 1264.3244 1286.6468 1294.8189 1345.1031 1363.0430 1374.8806 1393.2868 1397.8081 1406.6395 1415.4046 1433.2918 1439.1042 1456.5263 1457.1577 1460.3897 1466.9131 1471.2862 1472.1690 1482.3975 1484.3838 1503.3304 1570.9924 1596.2455 1606.9113 1619.8170 1631.5928 2842.0317 2864.0066 2897.1739 2979.0098 3014.8554 3022.7841 3026.4998 3058.6122 3074.6133 3086.3363 3103.2032 3114.6681 3144.7885 3146.4255 3161.7762 3169.4090 3173.0923 3587.2962 3.8666 3.5093 4.0989 4.6329 4.1032 4.0897 4.4977 3.6155 1.5345 3.2351 3.9210 4.0926 2.4578 1.1435 1.5212 5.3057 3.4377 3.1426 2.8822 4.7629 1.2640 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