Gaussian 09 GINC-KIMIK2032 CBGUSER 000266380 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 419.18159999999966 0 1 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46ClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18003.inp" -scrdir="/scratch/" chk=000266380.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266380 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 35 35 14 14 14 14 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 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 R49 1 2 3 3 3 4 4 4 5 5 6 7 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 7 11 35 8 12 36 6 11 12 19 20 10 11 13 12 14 15 31 16 32 16 33 34 19 21 23 20 22 24 37 38 25 39 26 40 27 41 28 42 29 43 30 44 29 45 30 46 1.7255 1.7255 1.3743 1.4357 1.0396 1.3743 1.4357 1.0396 1.3157 1.3573 1.3573 1.3071 1.3071 1.4258 1.4496 1.4226 1.4496 1.4226 1.3773 1.0938 1.3773 1.0938 1.4185 1.0904 1.0904 1.4761 1.4077 1.4063 1.4761 1.4077 1.4063 1.1005 1.1005 1.3956 1.0899 1.3956 1.0899 1.3965 1.093 1.3965 1.093 1.3975 1.09 1.3975 1.09 1.3964 1.0902 1.3964 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 7 11 8 8 12 6 5 3 4 10 10 11 9 9 12 3 3 5 4 4 6 9 9 15 10 10 16 13 13 16 14 14 15 19 19 21 20 20 22 7 7 17 8 8 18 17 17 25 18 18 26 17 17 27 18 18 28 21 21 29 22 22 30 23 23 29 24 24 30 1 1 25 2 2 26 3 3 3 4 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 11 35 35 12 36 36 11 12 19 20 11 13 13 12 14 14 5 9 9 6 10 10 15 31 31 16 32 32 16 33 33 15 34 34 21 23 23 22 24 24 17 37 37 18 38 38 25 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 29 45 45 30 46 46 25 27 27 26 28 28 115.2702 118.819 112.9912 115.2612 118.8124 112.9864 121.3857 121.3857 119.2042 119.202 116.7343 119.1634 124.0991 116.7355 119.1641 124.0973 113.6927 124.2603 121.8432 113.6974 124.2554 121.8432 120.4003 119.2977 120.3019 120.4001 119.2968 120.3031 120.4102 120.4989 119.0908 120.4098 120.4993 119.0908 118.5425 121.677 119.7789 118.5405 121.6821 119.7759 118.8028 125.9147 115.2805 118.8097 125.9084 115.28 120.3092 120.2619 119.4282 120.3112 120.262 119.4262 120.3094 119.8121 119.8784 120.3109 119.8119 119.8771 118.7764 120.6568 120.5668 118.7763 120.6565 120.5672 118.7935 120.582 120.6245 118.7939 120.582 120.6241 118.9362 119.0314 122.0323 118.9368 119.0315 122.0317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 11 35 7 7 35 35 12 36 8 8 36 36 11 6 6 5 5 3 3 4 4 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 31 31 10 10 32 32 13 13 33 33 21 21 23 23 19 19 23 23 19 19 21 21 22 22 24 24 20 20 24 24 20 20 22 22 17 17 39 39 18 18 40 40 17 17 41 41 18 18 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 46 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 7 7 11 11 11 11 8 8 12 12 12 12 6 11 11 12 12 19 19 20 20 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 19 19 5 9 5 9 20 20 6 10 6 10 12 3 9 4 10 17 37 18 38 12 14 12 14 3 5 3 5 15 31 15 31 4 6 4 6 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 7 37 7 37 25 39 25 39 27 41 27 41 8 38 8 38 26 40 26 40 28 42 28 42 29 43 29 43 30 44 30 44 29 45 29 45 30 46 30 46 1 27 1 27 2 28 2 28 1 25 1 25 2 26 2 26 163.7094 24.8845 -136.1335 48.9846 5.0671 -169.8148 163.7125 24.9173 -136.0946 49.0264 5.0774 -169.8016 -3.2062 -173.0179 2.003 -173.0154 2.0023 174.684 -4.7727 174.6998 -4.7847 -1.4697 177.9153 177.9148 -2.7002 174.871 0.3892 -4.4799 -178.9617 1.7626 -178.2126 -178.9013 1.1235 174.8687 0.3899 -4.4828 -178.9616 1.7632 -178.2115 -178.9001 1.1252 0.1552 -179.9616 -179.8698 0.0134 0.1546 -179.9617 -179.8709 0.0128 -1.1381 178.9766 178.977 -0.9083 -160.2856 19.2278 20.17 -160.3166 -179.6961 0.5997 -0.1428 -179.847 179.5899 -0.4654 0.0511 179.9957 -160.518 19.0202 19.9351 -160.5267 -179.7003 0.5935 -0.1446 -179.8507 179.595 -0.4577 0.0536 -179.9991 0.1434 -179.8562 179.8501 -0.1496 0.1434 -179.8569 179.8519 -0.1483 0.0367 -179.9234 -179.9079 0.132 0.0352 -179.9238 -179.9121 0.1289 179.9059 -0.0548 -0.0945 179.9448 179.9066 -0.0537 -0.0931 179.9466 -179.9959 -0.0352 -0.0358 179.9249 -179.9958 -0.0356 -0.0369 179.9234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 24310 NPrTT= 123932 LenC2= 16619 LenP2D= 50361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.61D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.01081 0.01085 0.01219 0.01373 0.01430 0.01491 0.01596 0.01600 0.01633 0.01635 0.01667 0.01716 0.01716 0.01725 0.01730 0.01830 0.01991 0.01991 0.02004 0.02014 0.02061 0.02064 0.02073 0.02074 0.02100 0.02108 0.02108 0.02112 0.02128 0.02131 0.02132 0.02132 0.02136 0.02137 0.02137 0.02141 0.02166 0.02179 0.02243 0.02715 0.02921 0.03816 0.14732 0.15666 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16023 0.16066 0.20764 0.21990 0.22000 0.22000 0.22000 0.22000 0.22189 0.22600 0.22911 0.22978 0.23600 0.24000 0.24488 0.24853 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25009 0.25589 0.27996 0.29612 0.32991 0.33589 0.33631 0.33930 0.34380 0.34472 0.34493 0.34760 0.34767 0.34792 0.34797 0.34806 0.34809 0.34825 0.34886 0.34946 0.35016 0.35780 0.36891 0.37902 0.39795 0.39851 0.40177 0.41098 0.41349 0.41463 0.41473 0.41612 0.41696 0.41764 0.42600 0.44513 0.44908 0.45436 0.45843 0.46160 0.46163 0.46295 0.47286 0.47829 0.48188 0.50161 0.50252 0.51325 0.51778 0.54627 0.59981 0.65264 0.67663 RFO step: Lambda=-5.02155353D-07. 1 2 3 0.00179482 0.00000197 0.00000000 0.00000229 0.00000222 0.00000222 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 R48 R49 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 D104 D105 D106 D107 D108 D109 3.44415 3.44413 2.58399 2.64618 1.95581 2.58400 2.64618 1.95581 2.58226 2.58021 2.58021 2.50180 2.50179 2.74337 2.73893 2.70117 2.73893 2.70117 2.64524 2.06114 2.64524 2.06114 2.68921 2.07018 2.07018 2.76428 2.69145 2.69531 2.76428 2.69145 2.69532 2.09358 2.09358 2.66468 2.07245 2.66468 2.07245 2.65838 2.06732 2.65838 2.06732 2.66108 2.06658 2.66108 2.06658 2.66843 2.06720 2.66844 2.06720 2.20344 2.12007 1.95968 2.20345 2.12006 1.95968 2.09946 2.09946 2.04558 2.04558 2.03280 2.07859 2.17180 2.03280 2.07860 2.17179 1.91657 2.21569 2.15093 1.91656 2.21569 2.15093 2.10236 2.06232 2.11851 2.10236 2.06231 2.11852 2.10224 2.08934 2.09161 2.10223 2.08934 2.09161 2.07853 2.13722 2.06744 2.07850 2.13723 2.06745 2.12530 2.11679 2.04109 2.12531 2.11679 2.04108 2.11550 2.08881 2.07887 2.11550 2.08881 2.07888 2.11024 2.07847 2.09448 2.11023 2.07847 2.09449 2.07161 2.10928 2.10230 2.07160 2.10929 2.10230 2.07716 2.10828 2.09774 2.07716 2.10828 2.09774 2.08056 2.07820 2.12442 2.08055 2.07821 2.12443 3.14047 0.00060 -3.13966 0.00129 0.00035 3.14130 3.14047 0.00075 -3.13943 0.00162 0.00043 3.14148 -0.00088 3.14153 0.00056 3.14159 0.00051 3.14136 -0.00043 3.14146 -0.00036 -0.00050 3.14096 3.14104 -0.00069 -3.14072 0.00015 0.00094 -3.14138 0.00050 -3.14058 -3.14115 0.00095 -3.14079 0.00019 0.00094 -3.14126 0.00049 -3.14059 -3.14125 0.00086 -0.00011 -3.14152 3.14096 -0.00046 -0.00009 -3.14153 3.14096 -0.00047 -0.00010 3.14133 3.14131 -0.00044 -3.13945 0.00234 0.00231 -3.13909 -3.14127 0.00077 0.00017 -3.14098 3.14134 -0.00013 -0.00009 -3.14156 -3.13916 0.00264 0.00265 -3.13873 -3.14120 0.00079 0.00018 -3.14101 3.14125 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0.00005 -0.00013 -0.00026 0.00019 0.00006 0.00009 -0.00011 0.00024 0.00004 0.00008 -0.00012 0.00023 0.00003 0.00016 0.00004 0.00031 0.00019 0.00017 0.00004 0.00030 0.00017 -0.00014 -0.00002 0.00006 0.00018 -0.00015 -0.00002 0.00005 0.00019 0.00044 0.00044 0.00035 -0.00027 -0.00011 0.00035 -0.00027 -0.00011 0.00057 0.00005 0.00005 0.00029 0.00029 -0.00010 0.00004 -0.00004 0.00004 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00008 -0.00001 -0.00001 -0.00024 -0.00008 0.00014 -0.00024 -0.00008 0.00014 -0.00004 -0.00004 0.00004 0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00005 0.00003 -0.00010 -0.00005 -0.00010 -0.00005 -0.00002 -0.00006 -0.00002 -0.00006 0.00011 -0.00043 0.00032 0.00011 -0.00043 0.00032 -0.00020 -0.00020 -0.00008 -0.00009 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00032 0.00008 0.00024 -0.00032 0.00008 0.00024 0.00010 -0.00005 -0.00005 0.00010 -0.00005 -0.00005 -0.00006 0.00003 0.00002 -0.00006 0.00003 0.00002 -0.00001 -0.00007 0.00007 -0.00001 -0.00007 0.00007 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00006 0.00007 -0.00015 0.00006 0.00009 -0.00015 0.00006 0.00009 -0.00017 0.00005 0.00012 -0.00017 0.00005 0.00012 -0.00016 -0.00011 0.00028 -0.00016 -0.00011 0.00028 0.00132 -0.00035 -0.00174 -0.00105 -0.00020 0.00049 0.00137 -0.00034 -0.00174 -0.00104 -0.00017 0.00053 0.00006 0.00057 -0.00009 0.00059 -0.00008 0.00002 0.00057 -0.00002 0.00056 -0.00016 -0.00020 -0.00019 -0.00023 -0.00063 0.00015 -0.00060 0.00017 0.00012 -0.00006 0.00009 -0.00009 -0.00065 0.00014 -0.00061 0.00018 0.00012 -0.00006 0.00007 -0.00011 0.00010 -0.00016 0.00029 0.00003 0.00010 -0.00016 0.00029 0.00003 -0.00022 0.00004 0.00004 0.00030 -0.00084 -0.00138 -0.00099 -0.00152 -0.00003 -0.00032 0.00011 -0.00018 0.00005 0.00004 -0.00009 -0.00010 -0.00091 -0.00147 -0.00104 -0.00159 -0.00001 -0.00030 0.00011 -0.00017 0.00004 0.00003 -0.00009 -0.00010 -0.00011 -0.00023 0.00018 0.00006 -0.00011 -0.00022 0.00017 0.00007 0.00007 -0.00009 0.00008 -0.00009 0.00007 -0.00010 0.00008 -0.00009 0.00021 0.00009 0.00033 0.00021 0.00022 0.00009 0.00032 0.00020 -0.00019 -0.00007 -0.00002 0.00009 -0.00020 -0.00007 -0.00003 0.00010 3.44459 3.44458 2.58434 2.64591 1.95571 2.58435 2.64591 1.95571 2.58283 2.58026 2.58026 2.50208 2.50208 2.74327 2.73897 2.70114 2.73897 2.70114 2.64525 2.06113 2.64525 2.06113 2.68913 2.07017 2.07017 2.76404 2.69137 2.69545 2.76404 2.69137 2.69545 2.09354 2.09354 2.66472 2.07247 2.66472 2.07247 2.65833 2.06735 2.65834 2.06735 2.66098 2.06653 2.66098 2.06653 2.66841 2.06714 2.66841 2.06714 2.20354 2.11964 1.96000 2.20356 2.11963 1.96000 2.09926 2.09926 2.04550 2.04548 2.03275 2.07855 2.17188 2.03276 2.07856 2.17187 1.91625 2.21577 2.15117 1.91624 2.21577 2.15117 2.10246 2.06227 2.11846 2.10245 2.06226 2.11847 2.10218 2.08937 2.09164 2.10217 2.08937 2.09164 2.07852 2.13715 2.06751 2.07849 2.13717 2.06753 2.12533 2.11677 2.04109 2.12535 2.11676 2.04108 2.11549 2.08884 2.07886 2.11549 2.08883 2.07887 2.11022 2.07842 2.09455 2.11021 2.07842 2.09456 2.07146 2.10933 2.10240 2.07145 2.10935 2.10239 2.07699 2.10833 2.09786 2.07699 2.10834 2.09786 2.08040 2.07809 2.12470 2.08038 2.07809 2.12471 -3.14139 0.00024 -3.14140 0.00023 0.00015 -3.14140 -3.14135 0.00041 -3.14117 0.00058 0.00026 -3.14117 -0.00083 -3.14108 0.00047 -3.14101 0.00043 3.14137 0.00014 3.14144 0.00020 -0.00065 3.14076 3.14085 -0.00092 -3.14135 0.00029 0.00033 -3.14121 0.00063 -3.14064 -3.14106 0.00086 -3.14145 0.00033 0.00034 -3.14107 0.00061 -3.14065 -3.14118 0.00075 -0.00001 3.14150 3.14125 -0.00043 0.00001 3.14150 3.14125 -0.00044 -0.00032 3.14138 3.14136 -0.00013 -3.14029 0.00096 0.00133 -3.14061 -3.14130 0.00045 0.00028 -3.14116 3.14139 -0.00009 -0.00018 3.14152 -3.14007 0.00118 0.00161 -3.14032 -3.14121 0.00049 0.00029 -3.14119 3.14129 -0.00019 -0.00021 3.14150 -0.00012 3.14155 3.14132 -0.00020 -0.00009 3.14153 3.14139 -0.00017 -0.00007 -3.14145 3.14141 0.00003 -0.00006 -3.14144 3.14141 0.00004 3.14118 -0.00015 -0.00049 3.14137 3.14111 -0.00019 -0.00052 3.14137 -3.14109 0.00024 0.00029 -3.14156 -3.14103 0.00027 0.00035 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000034 0.006670 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.828719e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 6 7 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 7 11 35 8 12 36 6 11 12 19 20 10 11 13 12 14 15 31 16 32 16 33 34 19 21 23 20 22 24 37 38 25 39 26 40 27 41 28 42 29 43 30 44 29 45 30 46 1.8226 1.8226 1.3674 1.4003 1.035 1.3674 1.4003 1.035 1.3665 1.3654 1.3654 1.3239 1.3239 1.4517 1.4494 1.4294 1.4494 1.4294 1.3998 1.0907 1.3998 1.0907 1.4231 1.0955 1.0955 1.4628 1.4243 1.4263 1.4628 1.4243 1.4263 1.1079 1.1079 1.4101 1.0967 1.4101 1.0967 1.4068 1.094 1.4068 1.094 1.4082 1.0936 1.4082 1.0936 1.4121 1.0939 1.4121 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 7 11 8 8 12 6 5 3 4 10 10 11 9 9 12 3 3 5 4 4 6 9 9 15 10 10 16 13 13 16 14 14 15 19 19 21 20 20 22 7 7 17 8 8 18 17 17 25 18 18 26 17 17 27 18 18 28 21 21 29 22 22 30 23 23 29 24 24 30 1 1 25 2 2 26 3 3 3 4 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 11 35 35 12 36 36 11 12 19 20 11 13 13 12 14 14 5 9 9 6 10 10 15 31 31 16 32 32 16 33 33 15 34 34 21 23 23 22 24 24 17 37 37 18 38 38 25 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 29 45 45 30 46 46 25 27 27 26 28 28 126.2477 121.4709 112.2814 126.2483 121.4702 112.2814 120.2902 120.2901 117.2031 117.2029 116.4707 119.0945 124.4348 116.4708 119.0949 124.4343 109.8114 126.9495 123.2391 109.811 126.9499 123.2391 120.4562 118.1621 121.3817 120.4561 118.1617 121.3822 120.4493 119.7102 119.8405 120.449 119.7105 119.8405 119.0907 122.4537 118.4556 119.0892 122.4545 118.4563 121.7705 121.2834 116.9461 121.7713 121.2832 116.9455 121.2095 119.6799 119.1106 121.2092 119.6798 119.1109 120.9078 119.0875 120.0047 120.9071 119.0876 120.0053 118.6943 120.8527 120.453 118.6939 120.8533 120.4527 119.0125 120.7957 120.1918 119.0124 120.7958 120.1918 119.2074 119.0722 121.7204 119.2066 119.0725 121.721 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 35 7 7 35 35 12 36 8 8 36 36 11 6 6 5 5 3 3 4 4 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 31 31 10 10 32 32 13 13 33 33 21 21 23 23 19 19 23 23 19 19 21 21 22 22 24 24 20 20 24 24 20 20 22 22 17 17 39 39 18 18 40 40 17 17 41 41 18 18 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 7 7 11 11 11 11 8 8 12 12 12 12 6 11 11 12 12 19 19 20 20 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 19 19 5 9 5 9 20 20 6 10 6 10 12 3 9 4 10 17 37 18 38 12 14 12 14 3 5 3 5 15 31 15 31 4 6 4 6 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 7 37 7 37 25 39 25 39 27 41 27 41 8 38 8 38 26 40 26 40 28 42 28 42 29 43 29 43 30 44 30 44 29 45 29 45 30 46 30 46 1 27 1 27 2 28 2 28 1 25 1 25 2 26 2 -180.0642 0.0342 -179.8893 0.0737 0.02 -180.017 -180.0645 0.0431 -179.8761 0.0931 0.0247 -180.0062 -0.0506 -180.0034 0.032 -180.0002 0.0293 179.9866 -0.0249 179.9922 -0.0205 -0.0284 179.9639 179.9683 -0.0394 -179.95 0.0084 0.0536 -179.9881 0.0288 -179.9421 -179.9748 0.0543 -179.9542 0.011 0.054 -179.9808 0.028 -179.9423 -179.9804 0.0493 -0.0062 180.0039 179.9637 -0.0261 -0.0054 180.0036 179.9639 -0.0271 -0.0059 179.9851 179.984 -0.025 -179.877 0.134 0.1324 -179.8566 -179.9815 0.0442 0.0096 -179.9648 179.9856 -0.0077 -0.0051 180.0016 -179.8608 0.1514 0.152 -179.8358 -179.9775 0.0453 0.0103 -179.9669 179.9804 -0.0127 -0.0069 180.0 -0.0003 180.0108 179.9741 -0.0147 0.0011 180.0088 179.9784 -0.0139 -0.0083 -179.9865 179.9849 0.0067 -0.0077 -179.9856 179.9854 0.0074 179.9644 -0.0138 -0.0467 179.9751 179.9598 -0.0164 -0.048 179.9759 -179.9601 0.0181 0.0182 -180.0036 -179.9565 0.0197 0.0216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 419.18159999999966 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46ClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.610296 0.000000 8.081201 12.501201 0.000000 12.501420 8.081397 5.570996 0.000000 10.056649 11.106498 2.338700 3.575381 0.000000 11.106890 10.056291 3.575322 2.338772 1.315740 0.000000 6.729562 13.252254 1.374279 6.410532 3.451060 4.615297 0.000000 13.252155 6.729746 6.410338 1.374306 4.615081 3.450840 7.246069 0.000000 9.047553 10.273161 2.550642 3.800649 2.453465 2.809675 3.013675 4.380431 0.000000 10.272742 9.048152 3.800645 2.550609 2.809659 2.453451 4.380452 3.013732 1.425797 0.000000 8.976728 11.233114 1.435718 4.154177 1.357266 2.330971 2.373708 5.003362 1.449576 2.448200 0.000000 11.233182 8.976859 4.154141 1.435746 2.330958 1.357251 5.003503 2.373637 2.448215 1.449576 2.730220 0.000000 8.198788 10.650466 3.056758 5.001284 3.770084 4.231849 2.997004 5.369123 1.422571 2.456297 2.537151 3.756683 0.000000 10.649745 8.200035 5.001320 3.056639 4.231835 3.770058 5.369112 2.997214 2.456307 1.422573 3.756681 2.537132 2.812867 0.000000 8.689071 9.935577 4.432047 5.248277 4.882805 5.069920 4.298507 5.335335 2.429699 2.815138 3.781652 4.262656 1.377253 2.426245 0.000000 9.934353 8.690626 5.248362 4.431930 5.069923 4.882790 5.335244 4.298693 2.815150 2.429697 4.262667 3.781637 2.426251 1.377252 1.418480 0.000000 4.504253 15.399501 3.664969 8.692538 5.766194 6.944984 2.397214 9.536587 5.231419 6.590447 4.761823 7.318137 4.793353 7.379582 5.829124 7.057554 0.000000 15.399413 4.504292 8.692309 3.665033 6.944687 5.765906 9.536589 2.397290 6.590547 5.231642 7.317997 4.761810 7.379785 4.793898 7.057958 5.829716 11.811594 0.000000 5.979951 14.529982 2.313007 7.641810 4.474175 5.719703 1.307079 8.518199 4.317001 5.683789 3.566688 6.241609 4.196856 6.667957 5.441485 6.566812 1.476141 10.817922 0.000000 14.529950 5.979972 7.641656 2.313010 5.719544 4.474017 8.518233 1.307085 5.683781 4.317040 6.241511 3.566643 6.667965 4.196980 6.566870 5.441603 10.817965 1.476124 9.778516 0.000000 3.988128 16.652583 4.763543 10.022183 6.949124 8.181906 3.637019 10.859215 6.537934 7.924736 5.997380 8.630303 6.054534 8.719167 7.060695 8.346357 1.407705 13.123464 2.479189 12.140370 0.000000 16.654506 3.988128 10.022186 4.764070 8.181565 6.948742 10.859967 3.637587 7.925698 6.539160 8.630531 5.997811 8.720575 6.056746 8.348432 7.063239 13.124561 1.407713 12.140988 2.479155 14.452914 0.000000 3.989163 15.127430 4.246667 8.578331 6.090027 7.118619 2.874240 9.387398 5.165170 6.414049 5.013580 7.280167 4.557838 6.999078 5.360350 6.549412 1.406301 11.619850 2.517322 10.666485 2.434282 12.891443 0.000000 15.125214 3.989161 8.577878 4.246336 7.118374 6.089864 9.386622 2.873803 6.413289 5.164375 7.279673 5.013165 6.998071 4.556617 6.548125 5.358916 11.618698 1.406314 10.665767 2.517381 12.888828 2.434262 11.440325 0.000000 2.695102 17.574244 6.034510 11.097225 8.184761 9.375333 4.809512 11.910139 7.569473 8.928620 7.181424 9.729717 6.930488 9.590512 7.771163 9.082422 2.431517 14.148418 3.767657 13.200102 1.395604 15.465138 2.810511 13.887887 0.000000 17.576105 2.695105 11.097212 6.034996 9.374961 8.184362 11.910867 4.810013 8.929608 7.570714 9.729931 7.181840 9.592004 6.932774 9.084662 7.773892 14.149474 2.431549 13.200698 3.767645 15.464794 1.395605 13.890772 2.810503 16.448695 0.000000 2.695505 16.131805 5.634643 9.808160 7.466845 8.460188 4.260496 10.580813 6.417258 7.614982 6.380296 8.550711 5.665695 8.053041 6.261355 7.458958 2.431047 12.761363 3.793511 11.853941 2.810245 14.011821 1.396466 12.550839 2.443971 14.973390 0.000000 16.129729 2.695507 9.807725 5.634451 8.459883 7.466616 10.580144 4.260262 7.614472 6.416803 8.550282 6.380012 8.052384 5.665106 7.458193 6.260603 12.760325 2.431070 11.853302 3.793551 14.009005 2.810226 12.551313 1.396459 14.970323 2.443962 13.611615 0.000000 1.725470 17.311796 6.374778 10.979924 8.386444 9.475395 5.034244 11.763452 7.495584 8.771541 7.321252 9.672665 6.743170 9.275079 7.402095 8.669541 2.778783 13.961925 4.254547 13.048746 2.403837 15.241231 2.403859 13.712771 1.397485 16.200729 1.396403 14.767156 0.000000 17.311785 1.725468 10.979717 6.374958 9.475043 8.386117 11.763539 5.034421 8.771889 7.496105 9.672591 7.321361 9.275667 6.744268 8.670549 7.403415 13.962003 2.778825 13.048772 4.254570 15.239591 2.403831 13.714671 2.403861 16.199149 1.397480 14.768917 1.396406 15.961061 0.000000 7.320250 11.644707 2.744955 5.948996 4.131062 4.861396 2.357563 6.388508 2.177813 3.445343 2.781498 4.623862 1.093774 3.906623 2.147859 3.421425 3.878150 8.423403 3.386950 7.692094 5.065041 9.777949 3.757259 8.011122 5.937633 10.645776 4.866827 9.044103 5.832688 10.297081 0.000000 11.644127 7.321806 5.948997 2.744770 4.861348 4.130996 6.388519 2.357913 3.445339 2.177800 4.623836 2.781446 3.906618 1.093769 3.421424 2.147866 8.423266 3.878943 7.692097 3.387150 9.776728 5.067783 8.012061 3.755941 10.644481 5.940419 9.044762 4.866316 10.296616 5.834109 5.000380 0.000000 8.280690 10.439917 5.108060 6.316674 5.864406 6.135500 4.761971 6.332856 3.423313 3.905268 4.679030 5.352876 2.147122 3.403231 1.090396 2.169113 5.907257 7.906180 5.753842 7.529182 7.033871 9.169279 5.337382 7.289036 7.588087 9.806482 6.043722 8.069628 7.132074 9.294016 2.482528 4.307808 0.000000 10.438495 8.282774 6.316764 5.107922 6.135501 5.864387 6.332756 4.762221 3.905280 3.423314 5.352887 4.679013 3.403234 2.147125 2.169113 1.090396 7.905731 5.908038 7.529116 5.754009 9.166992 7.037022 7.290415 5.335741 9.803969 7.591544 8.070461 6.042897 9.292869 7.133830 4.307802 2.482550 2.478817 0.000000 8.527163 13.045924 1.039619 5.927212 2.406159 3.713553 2.084914 6.849040 3.416480 4.513432 2.075592 4.577002 4.074937 5.812829 5.444497 6.189640 4.027782 9.130596 2.561631 8.011263 4.950144 10.431888 4.821577 9.095825 6.297122 11.550792 6.196829 10.355647 6.802775 11.494893 3.769553 6.690380 6.140028 7.270018 0.000000 13.046379 8.527132 5.927170 1.039625 3.713581 2.406199 6.849246 2.084875 4.513406 3.416416 4.577008 2.075566 5.812772 4.074803 6.189538 5.444364 9.130903 4.027729 8.011416 2.561615 10.432313 4.950026 9.096022 4.821653 11.551257 6.297021 10.355928 6.196871 11.495289 6.802751 6.690363 3.769359 7.269912 6.139876 6.117689 0.000000 6.506839 15.105683 2.642589 8.113294 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4.663308 13.035721 4.871652 14.102357 4.324737 8.433433 6.816980 8.526414 2.296815 8.189503 0.000000 15.807912 6.663870 7.988649 2.538600 5.910703 4.547077 9.091598 2.122100 6.317999 4.976638 6.643789 3.937698 7.454756 5.090787 7.503176 6.437901 11.526449 2.199059 10.267656 1.107875 12.754336 2.669649 11.706246 3.500733 13.993180 4.078105 13.035622 4.663293 14.102294 4.871612 8.433440 4.324744 8.526425 6.817000 8.189490 2.296797 10.436002 0.000000 4.961491 17.991932 4.851029 10.346183 6.948040 8.308564 4.019640 11.398021 7.093104 8.506706 6.240936 8.979328 6.871917 9.507419 8.076142 9.318835 2.185881 13.824726 2.698189 12.607346 1.096696 15.086672 3.446150 13.910548 2.166970 16.294142 3.924558 15.201655 3.416741 16.328016 5.902473 10.542221 8.182119 10.253001 4.702577 10.585674 2.406274 12.818519 0.000000 17.991810 4.961475 10.346125 4.850975 8.308483 6.947957 11.397960 4.019607 8.506683 7.093088 8.979273 6.240885 9.507409 6.871926 9.318844 8.076166 13.824658 2.185882 12.607287 2.698156 15.086628 1.096695 13.910439 3.446161 16.294076 2.166972 15.201525 3.924563 16.327915 3.416740 10.542209 5.902488 10.253022 8.182165 10.585604 4.702493 12.818466 2.406209 15.190086 0.000000 4.967210 14.845871 3.938209 8.376057 5.984895 7.028665 2.619163 9.016760 4.572038 5.944249 4.683069 7.014662 3.577765 6.406947 4.325194 5.731753 2.179039 11.255727 2.757176 10.336852 3.439268 12.648594 1.093978 10.956874 3.928885 13.642034 2.171387 12.077290 3.424151 13.362283 2.502952 7.496285 4.086716 6.456304 4.714791 9.004813 3.849693 10.888402 4.349357 13.034990 0.000000 14.845832 4.967213 8.376162 3.938266 7.028748 5.984965 9.016854 2.619209 5.944365 4.572149 7.014765 4.683150 6.407065 3.577885 5.731870 4.325313 11.255798 2.179042 10.336948 2.757194 12.648677 3.439279 10.956893 1.093977 13.642079 3.928898 12.077267 2.171393 13.362284 3.424156 7.496401 2.503075 6.456421 4.086833 9.004913 4.714832 10.888508 3.849709 13.035119 4.349363 9.940431 0.000000 2.924528 19.656657 6.966560 12.410822 9.182817 10.514058 5.860827 13.343676 8.872440 10.323631 8.287805 11.015393 8.311684 11.118269 9.288779 10.657797 3.462765 15.728695 4.670866 14.608502 2.183097 17.052073 3.928463 15.648459 1.093587 18.183982 3.451453 16.863615 2.177135 18.077101 7.238274 12.197454 9.108136 11.453614 7.023123 12.764956 4.764014 14.931587 2.504529 17.255572 5.022437 14.696011 0.000000 19.656590 2.924500 12.410825 6.966542 10.514027 9.182777 13.343681 5.860825 10.323670 8.872481 11.015397 8.287800 11.118331 8.311756 10.657884 9.288875 15.728692 3.462767 14.608507 4.670848 17.052087 2.183101 15.648421 3.928476 18.183973 1.093586 16.863551 3.451457 18.077060 2.177132 12.197514 7.238349 11.453718 9.108261 12.764941 7.023069 14.931592 4.763967 17.255626 2.504542 14.695957 5.022449 19.189030 0.000000 2.920471 16.832555 6.370763 10.831214 8.484561 9.542481 5.010348 11.385176 7.029270 8.346950 7.194998 9.490099 5.893903 8.625539 6.312206 7.726894 3.459397 13.534370 4.708774 12.709066 3.921713 14.946527 2.179760 13.100717 3.449341 15.859452 1.093917 14.119822 2.178129 15.458731 4.886336 9.694268 5.724896 8.237157 7.037082 11.496001 5.636001 13.319707 5.018372 15.400797 2.513895 12.043854 4.347388 16.932610 0.000000 16.832575 2.920472 10.831353 6.370817 9.542576 8.484633 11.385317 5.010392 8.347105 7.029410 9.490230 7.195086 8.625717 5.894066 7.727091 6.312400 13.534496 3.459395 12.709208 4.708782 14.946658 3.921719 13.100804 2.179762 15.859549 3.449349 14.119867 1.093917 15.458792 2.178131 9.694446 4.886492 8.237370 5.725113 11.496126 7.037108 13.319851 5.635995 15.400968 5.018377 12.043929 2.513906 16.932714 4.347388 13.956701 0.000000 0.4203271 0.0307920 0.0286902 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= 304 305 305 306 306 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 24310 NPrTT= 123932 LenC2= 16185 LenP2D= 49119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.72D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 295 296 296 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2094.34697944423 -2094.38767138103 -0.040691936803 -2094.58657780915 -0.198906428118 -2094.08043776371 0.506140045435 -2094.69254283991 -0.612105076194 -2094.73856793222 -0.046025092313 -2094.74011708662 -0.001549154401 -2094.74036096328 -0.000243876655 -2094.74038039718 -0.000019433900 -2094.74038350902 -0.000003111844 -2094.74047198699 -0.000088477967 -2094.74048255225 -0.000010565265 -2094.74047574721 0.000006805041 -2094.74048348532 -0.000007738113 -2094.74048378655 -0.000000301224 -2094.74048378805 -0.000000001501 -2094.74048378843 -0.000000000386 -2094.74048378845 -0.000000000020 -2094.74048378845 0.000000000005 -2094.74048379 19 2.087641644096e+03 -1.022941460756e+04 3.391769984393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386130 IEndB= 386130 NGot= 939524096 MDV= 939276059 LenX= 939276059 LenY= 939154514 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. -6.51702937e-04 -1.99886126e-02 -5.25566301e-04 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 17 17 7 7 7 7 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 -0.033089816 0.027413642 -0.016101146 0.033067957 0.027285799 0.016359837 0.021967668 -0.006837119 -0.017496814 -0.021967538 -0.007009958 0.017439725 -0.051973905 -0.003998421 0.016619711 0.051977724 -0.003813161 -0.016652032 -0.003823041 0.006598947 0.005153970 0.003819793 0.006662755 -0.005119673 -0.015693702 -0.007673727 0.004782496 0.015697267 -0.007607870 -0.004838905 -0.001164412 -0.001277430 0.009954803 0.001167858 -0.001176517 -0.009979132 -0.015170193 -0.006734834 0.006005079 0.015174330 -0.006674601 -0.006057287 0.003179077 0.013336000 0.000596931 -0.003192010 0.013344629 -0.000488162 0.010846508 -0.014930542 0.006704804 -0.010842204 -0.014879879 -0.006861000 -0.013260107 0.009214727 -0.005534552 0.013267630 0.009161701 0.005658421 -0.002466521 -0.004439481 0.001909980 0.002468262 -0.004413493 -0.001949618 0.008181529 0.005502722 -0.005638758 -0.008203434 0.005468702 0.005669768 -0.005966452 -0.002344369 0.004416119 0.005977482 -0.002316918 -0.004410724 0.007513245 0.002564236 -0.003735249 -0.007529931 0.002534627 0.003734354 0.013560602 -0.013355626 0.008798150 -0.013542653 -0.013294005 -0.008920492 0.001142812 -0.001447919 -0.001906662 -0.001138091 -0.001466445 0.001890850 -0.002385936 0.002389333 0.001053877 0.002383170 0.002401841 -0.001033772 0.003802664 0.002080125 0.001522769 -0.003802127 0.002092026 -0.001507712 0.004142777 -0.003883658 0.005448892 -0.004135007 -0.003834317 -0.005470816 -0.000405329 -0.003178099 0.002935794 0.000406442 -0.003163276 -0.002958455 0.001112727 -0.001458453 0.000517249 -0.001103204 -0.001455407 -0.000535358 -0.002758167 0.000518648 0.000492685 0.002760421 0.000520008 -0.000481462 -0.000303207 0.001793843 -0.002025767 0.000299042 0.001781216 0.002037281 0.051977724 0.011101437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2094.77198305620 -2094.77201861362 -0.000035557422 -2094.77201397848 0.000004635134 -2094.77201914995 -0.000005171462 -2094.77201929808 -0.000000148139 -2094.77201931529 -0.000000017207 -2094.77201931581 -0.000000000520 -2094.77201931592 -0.000000000106 -2094.77201931592 0.000000000000 -2094.77201932 9 2.086520832411e+03 -1.011908805862e+04 3.336988351193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386130 IEndB= 386130 NGot= 939524096 MDV= 939276059 LenX= 939276059 LenY= 939154514 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. (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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V V V V V V V V V V V V V V V V V V -100.708491 -100.708490 -14.077979 -14.077971 -14.058786 -14.058785 -14.032628 -14.032568 -9.993354 -9.993322 -9.975323 -9.975322 -9.952587 -9.952587 -9.948881 -9.948674 -9.938266 -9.938266 -9.929932 -9.929932 -9.929666 -9.929665 -9.929097 -9.929096 -9.926447 -9.926167 -9.925566 -9.925564 -9.921185 -9.921161 -9.187508 -9.187507 -7.013220 -7.013219 -6.999619 -6.999618 -6.999172 -6.999171 -0.971535 -0.963443 -0.933425 -0.833480 -0.819870 -0.816231 -0.806615 -0.793999 -0.773103 -0.766180 -0.725352 -0.720458 -0.701721 -0.700024 -0.699790 -0.692562 -0.676578 -0.623834 -0.611109 -0.592711 -0.591558 -0.577074 -0.574399 -0.562770 -0.551403 -0.542874 -0.519685 -0.511287 -0.494012 -0.491432 -0.476028 -0.474125 -0.465937 -0.455522 -0.429609 -0.428837 -0.421669 -0.420723 -0.417889 -0.414751 -0.409734 -0.401393 -0.399628 -0.397205 -0.394006 -0.392805 -0.391270 -0.373153 -0.361680 -0.354486 -0.344974 -0.340090 -0.339328 -0.336023 -0.331425 -0.327643 -0.323448 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188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S 0.74383 1.22402 0.97459 1.01039 1.08816 0.92839 1.78969 1.79552 1.80231 0.22828 0.22782 0.22791 0.75759 0.83186 0.91165 0.71150 0.82139 0.97846 0.74383 1.22402 0.97459 1.01039 1.08815 0.92839 1.78970 1.79552 1.80231 0.22828 0.22782 0.22791 0.75775 0.83182 0.91153 0.71174 0.82132 0.97829 1.15915 0.83107 0.82902 0.74895 0.94381 0.96237 1.19043 0.11401 0.16420 0.44112 1.15915 0.83107 0.82902 0.74895 0.94386 0.96235 1.19039 0.11410 0.16418 0.44107 1.15992 0.83010 0.89949 0.78697 0.88693 1.09311 0.88332 0.06495 0.24651 0.30103 1.15992 0.83010 0.89949 0.78697 0.88706 1.09306 0.88324 0.06511 0.24644 0.30093 1.15981 0.83019 0.89234 0.76579 0.91434 1.09959 0.87500 -0.04566 0.21566 0.28009 1.15981 0.83019 0.89234 0.76579 0.91452 1.09952 0.87489 -0.04554 0.21561 0.28002 1.17431 0.81386 0.75138 0.45176 0.91059 0.91069 0.79574 -0.13212 -0.06981 0.22139 1.17431 0.81386 0.75138 0.45177 0.91057 0.91070 0.79576 -0.13209 -0.06983 0.22138 1.17432 0.81400 0.76871 0.28362 0.83386 0.91423 0.82102 -0.02006 0.11005 0.19913 1.17432 0.81400 0.76871 0.28362 0.83387 0.91423 0.82101 -0.02003 0.11004 0.19911 1.17437 0.81394 0.75543 0.56576 0.97503 0.90418 0.73712 0.18097 -0.02036 0.22672 1.17437 0.81394 0.75543 0.56576 0.97505 0.90417 0.73711 0.18093 -0.02034 0.22674 1.17441 0.81409 0.75492 0.54526 0.91956 0.94277 0.74152 0.00646 0.11097 0.23974 1.17441 0.81409 0.75492 0.54526 0.91955 0.94278 0.74153 0.00636 0.11101 0.23980 1.17437 0.81401 0.75967 0.40246 0.91163 0.91352 0.78043 -0.18059 -0.26143 0.20845 1.17437 0.81401 0.75967 0.40246 0.91165 0.91351 0.78042 -0.18071 -0.26138 0.20851 1.17432 0.81416 0.76105 0.52578 0.87192 0.93239 0.80991 0.05187 0.21973 0.24417 1.17432 0.81416 0.76105 0.52577 0.87189 0.93240 0.80993 0.05191 0.21971 0.24414 1.17439 0.81406 0.75282 0.55508 0.91046 0.93768 0.76111 0.03503 0.18131 0.25191 1.17439 0.81406 0.75282 0.55508 0.91046 0.93767 0.76111 0.03502 0.18131 0.25191 1.17438 0.81402 0.75381 0.55482 0.94522 0.90953 0.75504 0.15655 0.05776 0.23064 1.17438 0.81402 0.75381 0.55482 0.94525 0.90952 0.75503 0.15662 0.05775 0.23059 1.17438 0.81410 0.75349 0.52018 0.94963 0.89765 0.77109 0.15764 -0.05577 0.22919 1.17438 0.81410 0.75349 0.52018 0.94965 0.89764 0.77108 0.15772 -0.05578 0.22913 1.17438 0.81408 0.75352 0.52164 0.89585 0.95264 0.76780 -0.08163 0.17639 0.23234 1.17438 0.81408 0.75352 0.52164 0.89584 0.95263 0.76782 -0.08164 0.17640 0.23235 1.17451 0.81400 0.75302 0.63213 0.82282 0.88000 0.82593 -0.02782 -0.02234 0.25130 1.17451 0.81400 0.75302 0.63212 0.82294 0.87996 0.82584 -0.02781 -0.02233 0.25128 0.50890 0.19457 0.50890 0.19457 0.51526 0.25134 0.51526 0.25134 0.48471 0.21007 0.48471 0.21007 0.51354 0.27347 0.51354 0.27348 0.51435 0.25546 0.51435 0.25547 0.51363 0.23496 0.51363 0.23496 0.51143 0.23146 0.51143 0.23146 0.51143 0.23334 0.51143 0.23334 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 46 Cl Cl N N N N 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 -0.053371 -0.053368 -0.384130 -0.384136 -0.152321 -0.152321 0.012853 0.012854 0.172192 0.172190 0.101134 0.101139 -0.313155 -0.313163 -0.249698 -0.249700 0.477494 0.477494 -0.405296 -0.405293 -0.373842 -0.373839 -0.351774 -0.351779 -0.211582 -0.211583 -0.207023 -0.207023 -0.103542 -0.103543 0.296530 0.296532 0.233403 0.233403 0.305223 0.305223 0.212988 0.212984 0.230181 0.230180 0.251404 0.251406 0.257109 0.257111 0.255226 0.255226 0.00000 1.69039373e-04 -3.48435681e-01 -1.67589926e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 -0.8856 -0.0043 0.8856 -201.7874 -178.1723 -196.5300 -0.0054 -0.3714 0.0728 -9.6242 13.9910 -4.3668 -0.0054 -0.3714 0.0728 0.3589 -177.7217 -0.4501 -0.0906 -417.8221 -1.4663 -0.1305 -84.8903 0.1100 -17.6435 -44204.6676 -3307.7598 -335.1640 -2.6137 -1217.7599 -1.8526 -5.4331 -1157.4718 -6.4333 -7279.1765 -7265.3414 -652.0915 0.2113 -357.5107 -0.4012 0 -2094.7720193 6.642E-9 6.819E-5 -7.1553219,10.4019344,-3.2466125,-0.0040275,-0.2761004,0.0541606 C01 [X(C22H16Cl2N6)] 0.000169 -0.3484357 -0.0016759 @ -0.000060558 0.000042392 0.000002340 0.000061149 0.000042916 -0.000002168 0.000240788 -0.000123473 -0.000016680 -0.000238527 -0.000123260 0.000015744 -0.000323337 -0.000007656 -0.000022565 0.000322392 -0.000007414 0.000022822 0.000022745 0.000090529 0.000018330 -0.000023954 0.000090251 -0.000016101 0.000054434 0.000052221 0.000001710 -0.000053863 0.000051869 -0.000000868 0.000001936 -0.000007513 -0.000039981 -0.000001507 -0.000007315 0.000039449 0.000037120 -0.000019215 0.000019926 -0.000037382 -0.000018720 -0.000020322 0.000005661 0.000022596 0.000023138 -0.000005379 0.000022283 -0.000023147 -0.000004887 -0.000069313 -0.000020565 0.000007643 -0.000068754 0.000018979 -0.000186396 -0.000008405 -0.000006239 0.000183232 -0.000010538 0.000005818 0.000076880 -0.000011881 0.000015640 -0.000076954 -0.000010986 -0.000014655 -0.000014257 0.000033658 0.000012393 0.000014931 0.000033956 -0.000012964 -0.000109490 0.000051949 0.000007116 0.000108990 0.000052451 -0.000005608 -0.000016535 0.000078660 -0.000014535 0.000016699 0.000078848 0.000015346 0.000148606 -0.000145342 0.000003905 -0.000149101 -0.000146204 -0.000004945 0.000011406 0.000006806 -0.000010609 -0.000011437 0.000006706 0.000010937 0.000002027 -0.000004745 -0.000002612 -0.000001863 -0.000004716 0.000002477 -0.000047022 0.000032712 0.000007640 0.000046475 0.000033375 -0.000007727 -0.000011860 0.000010275 0.000020617 0.000011336 0.000010956 -0.000020945 -0.000002786 -0.000002976 -0.000009267 0.000002479 -0.000002988 0.000008883 0.000015500 0.000000470 0.000001178 -0.000015671 0.000000016 -0.000000956 0.000021479 0.000003070 -0.000009508 -0.000021503 0.000003166 0.000008958 0.000002854 -0.000025408 0.000005364 -0.000002494 -0.000025311 -0.000005746 419.18159999999966 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46ClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000266380 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H16Cl2N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.18159999999966 0 1 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46ClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18728.inp" -scrdir="/scratch/" chk=000266380-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 000266380 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 35 35 14 14 14 14 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 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000325 0.000070 0.015599 0.003929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.030834e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2600.8068653513 348 808 348 112 112 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 46 46 46 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 0 419.18159999999966 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46ClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 19.689905 0.000000 8.248919 13.277611 0.000000 13.277536 8.248921 5.497710 0.000000 10.500313 11.711645 2.262993 3.554376 0.000000 11.711621 10.500316 3.554382 2.262987 1.366475 0.000000 6.920996 13.977012 1.367387 6.560593 3.582822 4.803121 0.000000 13.976925 6.921004 6.560607 1.367392 4.803126 3.582823 7.488886 0.000000 9.497359 10.898907 2.549807 3.805616 2.476782 2.849247 3.080541 4.512394 0.000000 10.898801 9.497452 3.805612 2.549812 2.849244 2.476783 4.512373 3.080563 1.451726 0.000000 9.349049 11.892492 1.400299 4.128627 1.365388 2.369314 2.468781 5.161698 1.449377 2.466570 0.000000 11.892423 9.349083 4.128628 1.400299 2.369312 1.365387 5.161685 2.468791 2.466572 1.449379 2.743821 0.000000 8.540310 11.353183 3.099971 5.023281 3.797783 4.278603 2.978691 5.491343 1.429399 2.483692 2.546936 3.779462 0.000000 11.353045 8.540437 5.023281 3.099967 4.278599 3.797778 5.491327 2.978706 2.483697 1.429398 3.779463 2.546930 2.841829 0.000000 9.135485 10.558427 4.495972 5.295030 4.932268 5.125607 4.315883 5.411484 2.455813 2.845505 3.810855 4.292693 1.399798 2.450213 0.000000 10.558258 9.135653 5.295034 4.495970 5.125608 4.932268 5.411471 4.315898 2.845512 2.455812 4.292699 3.810851 2.450215 1.399800 1.423067 0.000000 4.646821 16.221580 3.666652 8.993730 5.929166 7.205426 2.435520 9.889459 5.409736 6.861064 4.899872 7.593972 4.913957 7.681726 6.012587 7.321788 0.000000 16.221500 4.646802 8.993751 3.666655 7.205428 5.929161 9.889473 2.435525 6.861103 5.409776 7.593992 4.899885 7.681770 4.914006 7.321839 6.012643 12.267481 0.000000 6.109123 15.294279 2.297295 7.756868 4.536672 5.850202 1.323893 8.747857 4.395387 5.814986 3.628262 6.368653 4.251236 6.815203 5.537631 6.698795 1.462795 11.163501 0.000000 15.294193 6.109098 7.756873 2.297295 5.850195 4.536662 8.747851 1.323892 5.815003 4.395406 6.368658 3.628266 6.815219 4.251256 6.698813 5.537653 11.163483 1.462791 9.984429 0.000000 4.104186 17.615863 4.783552 10.238373 7.003266 8.331428 3.708519 11.197013 6.760859 8.206509 6.111655 8.845803 6.332645 9.080697 7.434811 8.745676 1.424254 13.596779 2.488802 12.450282 0.000000 17.615775 4.104168 10.238364 4.783529 8.331393 7.003224 11.197002 3.708510 8.206530 6.760882 8.845795 6.111642 9.080731 6.332690 8.745727 7.434873 13.596758 1.424257 12.450273 2.488781 14.904740 0.000000 4.104922 15.883355 4.292343 9.173824 6.489540 7.645441 2.926268 9.904854 5.405132 6.824469 5.276237 7.787546 4.557557 7.399350 5.397529 6.793275 1.426297 12.194855 2.532444 11.215841 2.449217 13.572470 0.000000 15.883306 4.104919 9.173898 4.292376 7.645490 6.489577 9.904921 2.926297 6.824559 5.405217 7.787618 5.276289 7.399445 4.557654 6.793377 5.397635 12.194904 1.426300 11.215910 2.532452 13.572532 2.449231 11.956879 0.000000 2.794545 18.597614 6.081645 11.462008 8.329525 9.635469 4.901745 12.353355 7.860356 9.311828 7.358416 10.062577 7.246026 10.064629 8.201026 9.575475 2.469442 14.721459 3.792927 13.631253 1.410087 16.058986 2.834921 14.605743 0.000000 18.597553 2.794527 11.462024 6.081632 9.635452 8.329498 12.353374 4.901745 9.311877 7.860404 10.062593 7.358420 10.064698 7.246103 9.575567 8.201126 14.721468 2.469440 13.631272 3.792909 16.059011 1.410086 14.605714 2.834935 17.169242 0.000000 2.795851 16.952790 5.696462 10.512450 7.895697 9.041272 4.331654 11.184726 6.718566 8.108770 6.672236 9.136640 5.745767 8.565331 6.396530 7.818036 2.464658 13.426142 3.816749 12.503471 2.827874 14.819925 1.406754 13.105573 2.463309 15.806823 0.000000 16.952773 2.795848 10.512545 5.696494 9.041330 7.895737 11.184822 4.331684 8.108885 6.718671 9.136730 6.672296 8.565464 5.745895 7.818185 6.396681 13.426222 2.464654 12.503567 3.816750 14.820015 2.827880 13.105611 1.406756 15.806881 2.463318 14.199156 0.000000 1.822566 18.269353 6.441114 11.565158 8.698400 9.929498 5.128243 12.328049 7.821411 9.248672 7.576597 10.171174 6.977004 9.816891 7.732384 9.147254 2.824260 14.623794 4.286595 13.635916 2.424477 16.000521 2.428942 14.372424 1.408181 17.033090 1.412074 15.501367 0.000000 18.269321 1.822558 11.565215 6.441118 9.929517 8.698402 12.328111 5.128253 9.248757 7.821489 10.171228 7.576626 9.816998 6.977110 9.147384 7.732518 14.623845 2.824249 13.635978 4.286578 16.000583 2.424473 14.372437 2.428944 17.033124 1.408182 15.501347 1.412076 16.782557 0.000000 7.470127 12.438112 2.793497 5.951331 4.133948 4.894206 2.219955 6.522624 2.168979 3.463583 2.773628 4.634121 1.090707 3.932431 2.176962 3.447777 3.874019 8.753712 3.375108 7.844922 5.297943 10.145665 3.467206 8.490072 6.166930 11.147755 4.674283 9.652577 5.888635 10.907594 0.000000 12.437972 7.470250 5.951325 2.793481 4.894192 4.133930 6.522603 2.219958 3.463584 2.168974 4.634114 2.773611 3.932431 1.090707 3.447779 2.176969 8.753668 3.874069 7.844903 3.375123 10.145632 5.297992 8.489977 3.467305 11.147687 6.167010 9.652445 4.674409 10.907487 5.888741 5.022953 0.000000 8.621094 11.127135 5.177806 6.373922 5.910310 6.194036 4.728215 6.416990 3.447122 3.940965 4.704856 5.388097 2.163225 3.438290 1.095490 2.185556 6.031416 8.198189 5.820226 7.679121 7.422161 9.620255 5.180243 7.542355 8.014811 10.362926 5.981641 8.453914 7.370895 9.824040 2.510790 4.350652 0.000000 11.126939 8.621297 6.373925 5.177805 6.194037 5.910310 6.416976 4.728230 3.940972 3.447122 5.388102 4.704853 3.438290 2.163229 2.185555 1.095490 8.198132 6.031483 7.679100 5.820253 9.620192 7.422243 7.542247 5.180358 10.362818 8.014938 8.453751 5.981813 9.823891 7.371056 4.350646 2.510804 2.513272 0.000000 8.639085 13.828229 1.034971 5.798589 2.279044 3.644871 2.102040 6.982912 3.402063 4.491085 2.032487 4.514138 4.113251 5.809092 5.501653 6.220476 3.992307 9.411455 2.530147 8.094466 4.871112 10.582042 4.884351 9.729097 6.249428 11.862367 6.255351 11.099766 6.816521 12.076271 3.822950 6.660046 6.209563 7.310267 0.000000 13.828174 8.639051 5.798586 1.034972 3.644860 2.279034 6.982897 2.102039 4.491086 3.402066 4.514133 2.032486 5.809091 4.113247 6.220471 5.501651 9.411439 3.992293 8.094461 2.530137 10.582062 4.871062 9.729030 4.884366 11.862365 6.249383 11.099683 6.255358 12.076228 6.816495 6.660051 3.822935 7.310263 6.209563 5.921093 0.000000 6.663923 15.807993 2.538604 7.988660 4.547099 5.910725 2.122101 9.091619 4.976629 6.317995 3.937704 6.643799 5.090775 7.454752 6.437887 7.503169 2.199070 11.526476 1.107874 10.267670 2.669695 12.754332 3.500733 11.706323 4.078152 13.993201 4.663308 13.035721 4.871652 14.102356 4.324737 8.433433 6.816980 8.526414 2.296815 8.189502 0.000000 15.807911 6.663869 7.988649 2.538600 5.910703 4.547076 9.091598 2.122100 6.317999 4.976638 6.643789 3.937698 7.454756 5.090786 7.503176 6.437901 11.526449 2.199058 10.267657 1.107875 12.754337 2.669648 11.706246 3.500733 13.993181 4.078105 13.035622 4.663292 14.102294 4.871611 8.433441 4.324744 8.526425 6.817000 8.189490 2.296798 10.436002 0.000000 4.961490 17.991931 4.851029 10.346183 6.948041 8.308564 4.019639 11.398020 7.093104 8.506707 6.240936 8.979328 6.871917 9.507419 8.076142 9.318834 2.185880 13.824726 2.698189 12.607346 1.096695 15.086672 3.446150 13.910547 2.166970 16.294142 3.924557 15.201655 3.416740 16.328016 5.902473 10.542222 8.182118 10.253001 4.702576 10.585674 2.406274 12.818519 0.000000 17.991810 4.961476 10.346124 4.850974 8.308483 6.947957 11.397960 4.019607 8.506682 7.093087 8.979273 6.240885 9.507408 6.871925 9.318844 8.076166 13.824658 2.185881 12.607288 2.698155 15.086628 1.096695 13.910439 3.446161 16.294076 2.166973 15.201524 3.924564 16.327914 3.416739 10.542210 5.902488 10.253022 8.182165 10.585603 4.702493 12.818465 2.406208 15.190086 0.000000 4.967210 14.845870 3.938209 8.376057 5.984895 7.028665 2.619162 9.016760 4.572038 5.944248 4.683069 7.014662 3.577765 6.406947 4.325194 5.731752 2.179039 11.255726 2.757176 10.336852 3.439268 12.648593 1.093978 10.956874 3.928885 13.642034 2.171387 12.077290 3.424152 13.362282 2.502951 7.496285 4.086716 6.456304 4.714791 9.004812 3.849693 10.888402 4.349357 13.034989 0.000000 14.845832 4.967213 8.376161 3.938266 7.028748 5.984965 9.016854 2.619209 5.944364 4.572149 7.014764 4.683149 6.407064 3.577884 5.731870 4.325313 11.255798 2.179042 10.336948 2.757194 12.648677 3.439280 10.956893 1.093977 13.642079 3.928898 12.077266 2.171393 13.362284 3.424156 7.496401 2.503075 6.456421 4.086833 9.004913 4.714832 10.888508 3.849708 13.035119 4.349363 9.940431 0.000000 2.924528 19.656656 6.966561 12.410823 9.182817 10.514058 5.860827 13.343675 8.872440 10.323631 8.287805 11.015393 8.311684 11.118269 9.288779 10.657797 3.462765 15.728694 4.670865 14.608502 2.183097 17.052073 3.928463 15.648459 1.093587 18.183982 3.451453 16.863615 2.177135 18.077101 7.238273 12.197455 9.108136 11.453614 7.023123 12.764956 4.764014 14.931587 2.504529 17.255572 5.022437 14.696011 0.000000 19.656589 2.924499 12.410824 6.966541 10.514026 9.182776 13.343681 5.860825 10.323670 8.872480 11.015396 8.287800 11.118330 8.311755 10.657884 9.288875 15.728692 3.462767 14.608507 4.670848 17.052087 2.183100 15.648421 3.928475 18.183973 1.093586 16.863550 3.451457 18.077059 2.177132 12.197514 7.238348 11.453718 9.108261 12.764941 7.023070 14.931592 4.763967 17.255626 2.504542 14.695956 5.022448 19.189030 0.000000 2.920470 16.832555 6.370764 10.831215 8.484562 9.542481 5.010348 11.385176 7.029271 8.346950 7.194998 9.490100 5.893903 8.625540 6.312206 7.726894 3.459397 13.534370 4.708774 12.709066 3.921713 14.946527 2.179760 13.100718 3.449341 15.859452 1.093917 14.119823 2.178129 15.458731 4.886336 9.694269 5.724896 8.237157 7.037082 11.496001 5.636002 13.319707 5.018371 15.400798 2.513896 12.043854 4.347387 16.932610 0.000000 16.832574 2.920472 10.831352 6.370816 9.542575 8.484633 11.385317 5.010392 8.347105 7.029409 9.490229 7.195086 8.625716 5.894065 7.727090 6.312400 13.534496 3.459396 12.709208 4.708782 14.946658 3.921720 13.100803 2.179762 15.859549 3.449348 14.119867 1.093917 15.458792 2.178131 9.694446 4.886491 8.237370 5.725113 11.496126 7.037108 13.319850 5.635994 15.400967 5.018377 12.043929 2.513906 16.932713 4.347388 13.956702 0.000000 C22H16Cl2N6 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 0 419.18159999999966 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46ClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4203271 0.0307920 0.0286902 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= 24310 NPrTT= 123932 LenC2= 16185 LenP2D= 49119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.72D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 295 296 296 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2094.39983670129 -2094.40032022664 -0.000483525348 -2094.59457817315 -0.194257946518 -2094.19460269806 0.399975475098 -2094.73598203859 -0.541379340537 -2094.76610722825 -0.030125189656 -2094.77010396397 -0.003996735722 -2094.77169651912 -0.001592555152 -2094.77180951464 -0.000112995517 -2094.77181317731 -0.000003662667 -2094.77201426011 -0.000201082803 -2094.77202151356 -0.000007253449 -2094.77201437662 0.000007136943 -2094.77202293418 -0.000008557563 -2094.77202323964 -0.000000305456 -2094.77202324786 -0.000000008224 -2094.77202324834 -0.000000000478 -2094.77202324836 -0.000000000020 -2094.77202324837 -0.000000000009 -2094.77202325 19 2.086520800762e+03 -1.011908793289e+04 3.336988243533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386698 IEndB= 386698 NGot= 939524096 MDV= 939275491 LenX= 939275491 LenY= 939153946 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523284 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= 550000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 5.02D+03 6.52D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 5.90D+02 4.58D+00. 138 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 3.35D+00 2.13D-01. 138 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 2.80D-03 6.41D-03. 118 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 7.71D-07 5.44D-05. 33 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 1.04D-10 7.72D-07. 2 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 1.16D-14 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 705 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 488.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1016.581 -0.001 339.924 0.157 -0.003 108.640 1822.189 -0.002 802.353 0.532 -0.019 163.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6434.700S Sun Mar 4 02:15:32 2018 -100.70849 -100.70849 -14.07798 -14.07797 -14.05879 -14.05879 -14.03263 -14.03257 -9.99336 -9.99332 -9.97532 -9.97532 -9.95259 -9.95259 -9.94888 -9.94867 -9.93827 -9.93827 -9.92993 -9.92993 -9.92967 -9.92966 -9.92910 -9.92910 -9.92645 -9.92617 -9.92557 -9.92556 -9.92119 -9.92116 -9.18751 -9.18751 -7.01322 -7.01322 -6.99962 -6.99962 -6.99917 -6.99917 -0.97154 -0.96344 -0.93343 -0.83348 -0.81987 -0.81623 -0.80662 -0.79400 -0.77310 -0.76618 -0.72535 -0.72046 -0.70172 -0.70002 -0.69979 -0.69256 -0.67658 -0.62383 -0.61111 -0.59271 -0.59156 -0.57707 -0.57440 -0.56277 -0.55140 -0.54287 -0.51969 -0.51129 -0.49401 -0.49143 -0.47603 -0.47413 -0.46594 -0.45552 -0.42961 -0.42884 -0.42167 -0.42072 -0.41789 -0.41475 -0.40973 -0.40139 -0.39963 -0.39721 -0.39401 -0.39281 -0.39127 -0.37315 -0.36168 -0.35449 -0.34498 -0.34009 -0.33933 -0.33602 -0.33143 -0.32764 -0.32345 -0.32011 -0.30422 -0.28854 -0.27908 -0.27404 -0.27402 -0.26340 -0.25484 -0.25202 -0.25068 -0.24928 -0.24842 -0.24840 -0.23091 -0.20825 -0.19753 -0.17489 -0.10759 -0.08772 -0.08160 -0.07174 -0.05785 -0.05776 -0.01929 -0.01925 -0.01694 -0.01319 -0.00417 0.02250 0.05151 0.05297 0.07126 0.07181 0.08503 0.08752 0.08756 0.09157 0.10064 0.10518 0.10965 0.11286 0.11753 0.12410 0.13712 0.13935 0.13996 0.15332 0.15413 0.15847 0.16077 0.16663 0.17152 0.17392 0.18759 0.19367 0.19897 0.19959 0.20560 0.21209 0.21594 0.22506 0.22557 0.23477 0.23750 0.24277 0.24612 0.25091 0.25464 0.25739 0.27743 0.27968 0.28202 0.28349 0.28643 0.28713 0.29352 0.29568 0.30394 0.30568 0.31459 0.31590 0.31886 0.31958 0.33059 0.34080 0.34626 0.34722 0.34741 0.34786 0.35104 0.35427 0.35545 0.36232 0.36732 0.36818 0.36974 0.37149 0.37886 0.38092 0.38256 0.38277 0.39077 0.39139 0.39392 0.39708 0.40091 0.40249 0.40391 0.40616 0.41131 0.41241 0.41403 0.41691 0.42231 0.42733 0.43374 0.43504 0.44448 0.44524 0.45128 0.46986 0.47775 0.48215 0.48988 0.50718 0.51060 0.51078 0.51780 0.52268 0.52824 0.53657 0.53720 0.56050 0.56754 0.57507 0.57547 0.57760 0.59969 0.60648 0.60678 0.61490 0.61720 0.61897 0.61982 0.63081 0.64037 0.64928 0.65785 0.66718 0.66953 0.68285 0.68310 0.69206 0.69391 0.71003 0.71145 0.71657 0.72413 0.72731 0.74474 0.74793 0.77230 0.77797 0.78157 0.80620 0.82575 0.82818 0.84954 0.86466 0.87155 0.89211 0.90430 0.92922 0.93526 0.93727 0.94381 0.94456 0.96490 0.97915 0.98089 1.00049 1.01521 1.01668 1.02290 1.04528 1.05732 1.05899 1.07301 1.08656 1.08877 1.10937 1.12466 1.12701 1.14202 1.16196 1.16661 1.18070 1.20653 1.22017 1.23344 1.23879 1.27296 1.28318 1.31789 1.33001 1.41309 1.41562 1.42497 1.45850 1.50073 1.50924 1.50925 1.53716 1.56086 1.60988 5.86926 5.86926 5.90064 5.90071 5.90385 5.90386 8.79952 8.79988 22.24712 22.26008 22.26100 22.48238 22.48277 22.49915 22.55072 22.55130 22.56458 22.57181 22.57743 22.59100 22.63001 22.64397 22.64495 22.67430 22.68780 22.69499 22.70615 22.75767 22.76101 22.78159 31.40004 31.46126 31.48827 31.52893 31.53058 31.58871 217.70095 217.70135 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 46 Cl Cl N N N N 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 -0.053367 -0.053364 -0.384121 -0.384123 -0.152282 -0.152283 0.012867 0.012868 0.172148 0.172150 0.101111 0.101112 -0.313148 -0.313154 -0.249688 -0.249691 0.477492 0.477492 -0.405323 -0.405323 -0.373847 -0.373843 -0.351762 -0.351767 -0.211577 -0.211577 -0.207029 -0.207028 -0.103547 -0.103549 0.296534 0.296535 0.233407 0.233408 0.305223 0.305223 0.212991 0.212988 0.230183 0.230183 0.251396 0.251399 0.257111 0.257113 0.255230 0.255230 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 29 30 Cl Cl N N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.053367 -0.053364 -0.078899 -0.078900 -0.152282 -0.152283 0.012867 0.012868 0.172148 0.172150 0.101111 0.101112 -0.016614 -0.016619 -0.016281 -0.016283 0.477492 0.477492 -0.192332 -0.192335 -0.143663 -0.143660 -0.100366 -0.100368 0.045534 0.045536 0.048201 0.048202 -0.103547 -0.103549 0.00000 2.81790369e-05 3.48334052e-01 3.21441050e-04 1.01658052e+03 -7.35220360e-04 3.39924251e+02 1.57037621e-01 -3.26536998e-03 1.08640353e+02 -1.0428 0.0009 0.0019 0.0021 0.7122 1.1342 8.2330 16.2353 19.3054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2262 16.2352 19.3054 26.1550 32.5101 40.7960 55.5498 75.7829 112.2282 123.5362 127.9989 144.7227 145.8659 173.6741 196.9305 214.3851 235.0025 238.0400 253.6650 259.0590 266.5870 317.1152 348.9417 350.2662 350.6606 377.0040 380.0915 406.7437 410.7584 410.8921 421.8354 456.3710 463.7348 488.0230 495.5205 508.8000 508.8811 542.3195 616.1604 618.2279 619.2386 631.5765 636.9320 653.0574 674.6471 680.0648 713.0482 713.9188 713.9964 729.4647 733.7476 779.4711 782.6330 789.0555 790.9465 821.7000 821.7242 833.6804 833.9594 864.2383 887.8499 910.2767 912.7902 913.0940 956.5571 956.5947 970.1735 970.5225 995.7269 995.7531 1001.1430 1016.8493 1028.8827 1065.5220 1070.0696 1071.0376 1072.1996 1098.4545 1106.1376 1113.5746 1141.8164 1168.6197 1175.6817 1180.2685 1180.4103 1218.7502 1244.6902 1245.2618 1252.1426 1276.6994 1293.5111 1294.4500 1316.1403 1332.9550 1338.4584 1368.4790 1375.5754 1380.7529 1402.8035 1402.8153 1411.9883 1429.2007 1473.3604 1475.2869 1486.8857 1511.8248 1533.2003 1535.7847 1548.6973 1550.6496 1564.3518 1580.0509 1580.1089 1599.5225 1599.5440 1617.5452 2989.8477 2989.9460 3129.8633 3129.8703 3133.9998 3154.4960 3155.4843 3155.4964 3172.0151 3172.0305 3176.4676 3176.4914 3188.1502 3191.2924 3349.5350 3349.8318 7.0125 4.9594 12.1312 3.8991 5.3604 8.2955 10.3180 6.3551 8.8111 4.5309 9.1503 6.8787 9.1542 4.2910 5.5827 5.7533 11.3183 3.5529 4.0537 6.6069 6.9510 5.2004 7.5967 5.1566 4.9114 8.9984 7.3491 8.5344 2.9348 2.9450 3.4561 4.6101 6.3495 7.8391 7.4826 2.7463 2.7459 7.1288 7.4310 3.4857 7.6159 7.8768 7.7326 4.0666 6.6619 6.9075 5.8455 3.2432 3.2378 1.3030 1.3252 7.8009 5.5168 6.3249 1.3410 1.3169 1.3195 1.4213 1.4125 4.2032 4.4252 1.4047 1.5022 1.4828 1.4067 1.4061 1.3653 1.3643 4.0112 4.0029 1.3535 1.3201 2.8617 4.4454 4.5267 2.7730 3.2344 3.0781 1.4668 1.5744 2.4255 2.9111 1.1623 1.1215 1.1249 2.6953 2.0086 2.6810 1.8421 3.5135 1.3276 1.3756 1.7784 2.0841 2.5502 5.0030 3.2360 3.6840 4.1537 4.1733 2.1075 2.9468 2.3792 2.2646 2.9623 6.8379 2.6814 2.1406 5.8546 7.1628 4.9594 6.2752 6.0828 6.1692 6.1769 6.1162 1.0867 1.0867 1.0898 1.0898 1.0873 1.0943 1.0878 1.0878 1.0953 1.0953 1.0972 1.0972 1.0937 1.0959 1.0732 1.0731 0.0003 0.0008 0.0027 0.0016 0.0033 0.0081 0.0188 0.0215 0.0654 0.0407 0.0883 0.0849 0.1148 0.0763 0.1276 0.1558 0.3683 0.1186 0.1537 0.2612 0.2911 0.3081 0.5450 0.3727 0.3558 0.7535 0.6255 0.8319 0.2917 0.2929 0.3623 0.5657 0.8045 1.1000 1.0825 0.4189 0.4190 1.2353 1.6622 0.7850 1.7206 1.8512 1.8482 1.0218 1.7865 1.8822 1.7511 0.9739 0.9725 0.4085 0.4204 2.7925 1.9909 2.3202 0.4943 0.5239 0.5249 0.5820 0.5788 1.8497 2.0552 0.6858 0.7374 0.7284 0.7583 0.7581 0.7571 0.7572 2.3432 2.3385 0.7993 0.8042 1.7849 2.9736 3.0539 1.8742 2.1907 2.1882 1.0574 1.1503 1.8631 2.3424 0.9465 0.9205 0.9235 2.3588 1.8334 2.4495 1.7017 3.3741 1.3088 1.3581 1.8150 2.1817 2.6918 5.5202 3.6077 4.1381 4.8159 4.8387 2.4756 3.5463 3.0430 2.9039 3.8587 9.2082 3.7137 2.9748 8.2734 10.1475 7.1507 9.2303 8.9480 9.2995 9.3113 9.4285 5.7235 5.7240 6.2898 6.2898 6.2921 6.4157 6.3817 6.3819 6.4930 6.4931 6.5228 6.5229 6.5496 6.5758 7.0941 7.0949 0.1147 0.0000 0.1102 0.9413 0.0000 0.0348 1.4718 0.0000 0.9532 0.0001 1.7226 8.4191 0.2132 7.8728 0.0000 5.9779 6.6297 0.0000 30.3802 20.5845 0.1321 5.6376 5.6678 0.0266 1.8673 0.0001 1.5699 23.1805 0.0037 0.0000 1.2115 0.0001 115.4516 8.4889 21.1937 52.1209 0.0032 2.4717 0.5703 5.9853 0.5225 9.6163 3.4017 0.0001 0.8013 17.5101 6.5133 0.0076 0.0016 0.0001 172.5932 59.7786 0.0001 14.1364 79.4938 0.1576 26.8796 0.0027 64.0279 9.6798 2.4328 0.0000 102.6545 0.0017 11.4190 0.0247 0.0179 0.0002 61.6505 13.2594 6.7469 0.0009 11.6504 15.7424 31.6382 143.5881 4.3636 2.0185 62.0340 6.5501 445.5733 156.9277 0.3130 3.2370 1.8956 0.0419 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