Gaussian 09 GINC-KIMIK2027 CBGUSER 000232713 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.27099999999984 0 1 AuxInfo=1/0/N:21,15,13,14,10,11,19,20,16,17,4,5,6,7,8,18,9,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s1;s10;s11;s13s14;s12;s12;;s16s18;s17s18;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24070.inp" -scrdir="/scratch/" chk=000232713.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 000232713 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 32 14 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 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 21 21 21 8 12 4 5 8 6 7 9 6 22 23 7 24 25 26 27 28 29 30 31 10 11 13 32 14 33 16 17 15 34 15 35 36 19 37 20 38 19 20 21 39 40 41 42 43 1.8314 1.7587 1.4996 1.5017 1.4802 1.4965 1.4959 1.4241 1.5412 1.1119 1.1137 1.5418 1.1113 1.112 1.1132 1.114 1.114 1.1132 1.1113 1.11 1.4151 1.415 1.3932 1.0881 1.3934 1.0878 1.3975 1.3962 1.3984 1.09 1.3981 1.0899 1.0853 1.3967 1.0908 1.397 1.0944 1.4054 1.4048 1.4941 1.0876 1.0876 1.0981 1.0981 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 8 4 4 5 6 6 7 2 2 2 6 6 22 2 2 2 7 7 24 3 3 3 4 4 26 3 3 3 5 5 28 1 1 1 2 2 30 3 3 10 9 9 13 9 9 14 1 1 16 10 10 15 11 11 15 13 13 14 12 12 19 12 12 20 19 19 20 16 16 18 17 17 18 18 18 18 41 41 42 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 12 5 8 8 7 9 9 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 2 30 31 30 31 31 10 11 11 13 32 32 14 33 33 16 17 17 15 34 34 15 35 35 14 36 36 19 37 37 20 38 38 20 21 21 18 39 39 18 40 40 41 42 43 42 43 43 105.0233 109.7146 111.9373 111.2709 110.4214 117.5776 117.521 109.3114 112.7946 108.5142 109.8193 108.8861 107.4241 109.2188 108.502 112.8107 108.9787 109.6787 107.5704 109.5235 111.4802 109.4499 109.9575 108.9936 107.3811 109.3968 109.4909 111.4848 109.0339 109.9538 107.431 107.9059 105.4069 109.3969 115.4664 110.5477 107.8944 120.4973 120.5589 118.6839 120.1971 120.3143 119.4818 120.1926 120.3403 119.4601 117.5751 121.1913 121.1517 120.8593 119.4161 119.7245 120.8616 119.4116 119.7268 119.2037 120.3912 120.4051 119.3429 120.7479 119.9091 119.3294 120.3642 120.3047 119.6213 120.1539 120.2206 120.2535 119.7276 120.0188 120.2981 119.6813 120.0196 112.3846 112.3927 110.5658 106.9665 107.1094 107.1157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 12 12 12 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 11 11 3 3 10 10 9 9 32 32 9 9 33 33 1 1 17 17 1 1 16 16 10 10 34 34 11 11 35 35 12 12 37 37 12 12 38 38 20 20 21 21 19 19 21 21 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 8 8 8 12 12 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 2 30 31 16 17 6 22 23 6 22 23 7 24 25 7 24 25 1 30 31 1 30 31 4 26 27 4 26 27 5 28 29 5 28 29 10 11 10 11 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 19 37 19 37 20 38 20 38 14 36 14 36 13 36 13 36 18 39 18 39 18 40 18 40 16 39 16 39 17 40 17 40 41 42 43 41 42 43 73.3245 -162.7749 -46.9944 123.7245 -59.5309 60.2815 -62.196 178.905 -175.6785 61.844 -57.0551 -60.4407 -179.1156 61.8011 175.1315 56.4566 -62.6267 76.3684 -41.2205 -164.0384 -160.4671 81.944 -40.8739 59.2268 -62.6913 178.6615 -162.1201 75.9617 -42.6854 -59.3657 -178.7976 62.4642 161.9553 42.5234 -76.2148 25.1942 -160.7387 160.9199 -25.013 -59.2544 63.5723 -178.9694 64.9861 -172.1872 -54.729 -177.646 -54.8193 62.6389 59.5426 179.256 -63.2038 177.9199 -62.3667 55.1735 -64.5622 55.1512 172.6914 173.7923 -5.2561 -0.3846 -179.4329 -173.786 5.2434 0.3872 179.4166 0.3555 -179.7395 179.4117 -0.6832 -0.3608 179.7321 -179.3987 0.6941 176.3936 -3.53 -0.3524 179.724 -176.7957 3.6863 -0.1676 -179.6856 -0.3176 179.7968 179.7777 -0.108 0.3202 -179.7942 -179.7729 0.1127 0.5631 -179.537 -179.5126 0.3873 0.4782 -179.8794 179.9965 -0.3611 -0.2572 179.8431 -179.5115 0.5889 -0.2687 -179.9098 178.9851 -0.6561 -150.7987 -30.0666 89.5741 29.9516 150.6836 -89.6757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75972 LenC2= 12717 LenP2D= 39421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.87D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00393 0.00486 0.00527 0.00590 0.00669 0.00765 0.00894 0.01220 0.01359 0.01552 0.01877 0.01953 0.02002 0.02029 0.02042 0.02074 0.02079 0.02090 0.02108 0.02113 0.02119 0.02129 0.02139 0.02148 0.02151 0.02362 0.02485 0.02604 0.04057 0.04480 0.04719 0.05341 0.05604 0.05870 0.06030 0.06277 0.06400 0.07150 0.07257 0.07859 0.08696 0.08903 0.08968 0.09031 0.09079 0.09860 0.10936 0.12682 0.13848 0.14533 0.15337 0.15574 0.15947 0.15975 0.15994 0.15999 0.16001 0.16003 0.16013 0.16024 0.16042 0.16231 0.17035 0.17429 0.18160 0.20525 0.21608 0.22018 0.22024 0.22151 0.22416 0.22895 0.23336 0.23920 0.24635 0.24966 0.25583 0.27240 0.28309 0.29852 0.30530 0.31202 0.31931 0.32141 0.32223 0.32247 0.32288 0.32400 0.32422 0.32442 0.32481 0.32577 0.32838 0.33427 0.33646 0.33844 0.33894 0.34076 0.34481 0.34745 0.34821 0.34845 0.34969 0.35085 0.35091 0.35348 0.35430 0.37600 0.39967 0.40633 0.41677 0.42182 0.43747 0.44114 0.45140 0.45452 0.45541 0.46100 0.46633 0.48724 0.51369 0.54664 RFO step: Lambda=-9.98533778D-08. 1 2 3 0.00219861 0.00000234 0.00000000 0.00000091 0.00000053 0.00000053 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D110 D111 3.61039 3.48558 2.79530 2.80365 2.76069 2.78976 2.79819 2.68350 2.90743 2.11418 2.08894 2.90589 2.09004 2.11259 2.10739 2.08490 2.07961 2.10717 2.10512 2.08279 2.69894 2.70115 2.66746 2.06680 2.66095 2.06907 2.67474 2.67419 2.66853 2.07201 2.67484 2.07192 2.06892 2.66929 2.06992 2.66980 2.06991 2.68192 2.68158 2.87089 2.07319 2.07367 2.08667 2.08730 2.09313 1.76947 1.94228 1.99009 1.98925 1.96363 2.08856 2.09215 1.93867 1.93687 1.88691 1.90237 1.90750 1.89070 1.91335 1.89934 1.94996 1.90613 1.90354 1.89100 1.93516 1.94437 1.90613 1.90579 1.88281 1.88795 1.94014 1.92185 1.92138 1.90475 1.89365 1.88085 1.99032 1.78608 1.86846 1.98992 1.91380 1.90794 2.12419 2.10715 2.05128 2.11011 2.10315 2.06966 2.11226 2.09811 2.07231 2.06152 2.13016 2.09100 2.11283 2.07660 2.09366 2.11163 2.07781 2.09364 2.06817 2.10804 2.10697 2.09196 2.09201 2.09915 2.08785 2.07908 2.11625 2.05783 2.11092 2.11425 2.11671 2.08050 2.08590 2.12072 2.07928 2.08306 1.94726 1.94674 1.93845 1.88519 1.87200 1.87059 1.35287 -2.77277 -0.76713 2.38913 -0.78648 1.00146 -1.11781 3.09422 -3.00190 1.16201 -0.90914 -1.01146 -3.09515 1.10079 2.99146 0.90778 -1.17947 1.24396 -0.79895 -2.94451 -2.78277 1.45750 -0.68806 0.93445 -1.19192 3.00686 -2.74957 1.40725 -0.67716 -0.96143 -3.07449 1.13737 2.72383 0.61077 -1.46055 -0.07266 3.03169 2.48662 -0.69222 -0.94745 1.20135 -3.03388 1.19191 -2.94248 -0.89452 -3.02792 -0.87912 1.16883 0.98289 3.10596 -1.13225 3.06240 -1.09772 0.94726 -1.15718 0.96589 3.01087 3.09308 -0.07372 -0.01241 3.10398 -3.10332 0.00377 0.00254 3.10963 0.01332 3.14001 -3.10355 0.02315 0.00673 3.13313 -3.10087 0.02553 3.10347 -0.05123 -0.00490 3.12359 -3.12219 0.02236 -0.01518 3.12938 -0.00384 3.13662 -3.13039 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-0.00010 0.00005 0.00007 0.00018 0.00020 -0.00016 0.00000 -0.00018 -0.00003 0.00005 0.00003 0.00007 0.00005 -0.00066 -0.00067 -0.00069 -0.00068 -0.00069 -0.00071 3.60968 3.48571 2.79538 2.80372 2.76107 2.78976 2.79814 2.68331 2.90742 2.11418 2.08894 2.90587 2.09006 2.11258 2.10733 2.08486 2.07956 2.10714 2.10515 2.08283 2.69911 2.70123 2.66744 2.06680 2.66098 2.06908 2.67485 2.67416 2.66857 2.07204 2.67486 2.07195 2.06894 2.66930 2.06993 2.66994 2.06992 2.68202 2.68152 2.87097 2.07320 2.07367 2.08671 2.08735 2.09316 1.76950 1.94220 1.98992 1.98897 1.96361 2.08886 2.09255 1.93875 1.93689 1.88697 1.90228 1.90744 1.89070 1.91334 1.89942 1.94996 1.90612 1.90348 1.89100 1.93507 1.94429 1.90625 1.90584 1.88272 1.88804 1.94029 1.92195 1.92127 1.90484 1.89341 1.88083 1.99044 1.78627 1.86878 1.98973 1.91359 1.90774 2.12411 2.10731 2.05120 2.11015 2.10312 2.06964 2.11225 2.09820 2.07224 2.06151 2.13017 2.09100 2.11286 2.07656 2.09367 2.11171 2.07775 2.09363 2.06811 2.10807 2.10701 2.09194 2.09197 2.09921 2.08788 2.07911 2.11620 2.05786 2.11082 2.11431 2.11671 2.08059 2.08580 2.12068 2.07928 2.08310 1.94730 1.94677 1.93848 1.88514 1.87198 1.87054 1.35265 -2.77302 -0.76739 2.39052 -0.78528 1.00156 -1.11766 3.09433 -3.00243 1.16154 -0.90966 -1.01132 -3.09503 1.10084 2.99217 0.90846 -1.17885 1.24243 -0.80069 -2.94571 -2.78485 1.45522 -0.68980 0.93444 -1.19187 3.00676 -2.74824 1.40863 -0.67591 -0.96137 -3.07472 1.13717 2.72258 0.60923 -1.46207 -0.07283 3.03196 2.48776 -0.69064 -0.94760 1.20106 -3.03409 1.19176 -2.94276 -0.89472 -3.02816 -0.87949 1.16855 0.98277 3.10613 -1.13217 3.06236 -1.09747 0.94741 -1.15725 0.96610 3.01099 3.09328 -0.07374 -0.01264 3.10352 -3.10353 0.00364 0.00275 3.10992 0.01340 3.14003 -3.10324 0.02340 0.00667 3.13319 -3.10100 0.02551 3.10322 -0.05136 -0.00497 3.12364 -3.12205 0.02238 -0.01522 3.12921 -0.00375 3.13658 -3.13024 0.01009 -0.00620 3.13664 -3.13258 0.01027 0.01451 -3.14079 -3.11405 0.01384 0.02667 -3.13202 -3.11782 0.00667 -0.00354 -3.13139 -3.12413 0.03121 -0.01717 3.14157 3.10338 -0.02108 -2.69216 -0.58208 1.50338 0.47112 2.58120 -1.61652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.007635 0.002199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.098846e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 20 21 21 21 8 12 4 5 8 6 7 9 6 22 23 7 24 25 26 27 28 29 30 31 10 11 13 32 14 33 16 17 15 34 15 35 36 19 37 20 38 19 20 21 39 40 41 42 43 1.9105 1.8445 1.4792 1.4836 1.4609 1.4763 1.4807 1.42 1.5385 1.1188 1.1054 1.5377 1.106 1.1179 1.1152 1.1033 1.1005 1.1151 1.114 1.1022 1.4282 1.4294 1.4116 1.0937 1.4081 1.0949 1.4154 1.4151 1.4121 1.0965 1.4155 1.0964 1.0948 1.4125 1.0954 1.4128 1.0953 1.4192 1.419 1.5192 1.0971 1.0973 1.1042 1.1046 1.1076 -DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 8 4 4 5 6 6 7 2 2 2 6 6 22 2 2 2 7 7 24 3 3 3 4 4 26 3 3 3 5 5 28 1 1 1 2 2 30 3 3 10 9 9 13 9 9 14 1 1 16 10 10 15 11 11 15 13 13 14 12 12 19 12 12 20 19 19 20 16 16 18 17 17 18 18 18 18 41 41 42 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 21 21 21 12 5 8 8 7 9 9 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 2 30 31 30 31 31 10 11 11 13 32 32 14 33 33 16 17 17 15 34 34 15 35 35 14 36 36 19 37 37 20 38 38 20 21 21 18 39 39 18 40 40 41 42 43 42 43 43 101.3834 111.2846 114.0236 113.9756 112.5076 119.6655 119.8712 111.0778 110.9747 108.112 108.998 109.2914 108.329 109.6269 108.8242 111.7243 109.2131 109.0648 108.3461 110.8765 111.4043 109.2129 109.1938 107.8772 108.1717 111.1617 110.114 110.0867 109.134 108.4982 107.7645 114.0369 102.3347 107.0548 114.0138 109.6527 109.3169 121.707 120.7308 117.5294 120.9007 120.5014 118.5827 121.0237 120.2128 118.7347 118.1165 122.0492 119.8057 121.0563 118.9804 119.9578 120.9874 119.0499 119.957 118.4975 120.7819 120.7206 119.8604 119.8631 120.2722 119.6249 119.1228 121.252 117.9047 120.9467 121.1374 121.2787 119.2037 119.513 121.5083 119.134 119.3505 111.5696 111.5398 111.0651 108.0135 107.2577 107.1767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 12 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 11 11 3 3 10 10 9 9 32 32 9 9 33 33 1 1 17 17 1 1 16 16 10 10 34 34 11 11 35 35 12 12 37 37 12 12 38 38 20 20 21 21 19 19 21 21 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 8 8 8 12 12 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 2 30 31 16 17 6 22 23 6 22 23 7 24 25 7 24 25 1 30 31 1 30 31 4 26 27 4 26 27 5 28 29 5 28 29 10 11 10 11 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 19 37 19 37 20 38 20 38 14 36 14 36 13 36 13 36 18 39 18 39 18 40 18 40 16 39 16 39 17 40 17 40 41 42 43 41 42 77.5138 -158.8682 -43.9536 136.8869 -45.062 57.3795 -64.0459 177.286 -171.9963 66.5783 -52.0899 -57.9527 -177.3389 63.0707 171.3983 52.012 -67.5784 71.2739 -45.7762 -168.708 -159.4412 83.5087 -39.4231 53.5401 -68.2918 172.2802 -157.5386 80.6295 -38.7985 -55.0856 -176.1552 65.1667 156.0641 34.9945 -83.6836 -4.1629 173.7031 142.473 -39.661 -54.2846 68.8322 -173.8284 68.2914 -168.5918 -51.2524 -173.4869 -50.3701 66.9693 56.3152 177.9582 -64.8729 175.4623 -62.8947 54.2742 -66.3018 55.3412 172.5101 177.2202 -4.2238 -0.7113 177.8448 -177.8072 0.2162 0.1455 178.1689 0.763 179.9095 -177.8202 1.3263 0.3854 179.5149 -177.6666 1.4628 177.8157 -2.9351 -0.2806 178.9685 -178.8885 1.2811 -0.8695 179.3001 -0.2199 179.7149 -179.3581 0.5766 -0.3499 179.7153 -179.4715 0.5937 0.8211 -179.9553 -178.4249 0.7987 1.5252 -179.4557 -178.6481 0.3709 -0.1937 -179.4149 -178.9889 1.7899 -0.9862 179.9968 177.8066 -1.2104 -154.2115 -33.3123 86.1769 27.0325 147.9317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.27099999999984 AuxInfo=1/0/N:21,15,13,14,10,11,19,20,16,17,4,5,6,7,8,18,9,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s1;s10;s11;s13s14;s12;s12;;s16s18;s17s18;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685470 0.000000 5.431847 2.896376 0.000000 3.256899 1.499617 2.481220 0.000000 4.036042 1.501676 2.479292 2.454220 0.000000 4.524658 2.480474 1.496527 1.541191 2.899115 0.000000 5.113569 2.481235 1.495904 2.900056 1.541817 2.457551 0.000000 1.831391 1.480163 4.290820 2.469461 2.461428 3.814240 3.808803 0.000000 6.795621 4.304168 1.424121 3.785122 3.782919 2.498204 2.496919 5.713897 0.000000 7.414942 5.170524 2.465020 4.299730 4.944035 2.890872 3.785923 6.550192 1.415148 0.000000 7.784339 5.170797 2.465676 4.946702 4.298335 3.786957 2.889786 6.547117 1.415030 2.434592 0.000000 1.758651 3.319077 5.929592 4.250392 4.445043 5.150645 5.309933 2.848960 7.206268 7.935254 8.037318 0.000000 8.802761 6.530330 3.735125 5.689987 6.186382 4.279006 4.922314 7.919619 2.434502 1.393160 2.795316 9.271181 0.000000 9.113454 6.530744 3.735716 6.189107 5.688663 4.923424 4.278285 7.917302 2.434550 2.795277 1.393397 9.358097 2.412091 0.000000 9.577611 7.125542 4.242558 6.513676 6.511558 5.134159 5.133195 8.533095 2.822327 2.427956 2.427968 9.922972 1.398392 1.398138 0.000000 2.705786 4.633398 7.304059 5.597335 5.665183 6.546718 6.602132 3.923290 8.583006 9.329546 9.366767 1.397502 10.660005 10.692514 11.292272 0.000000 2.754170 3.197171 5.322888 4.151848 4.130954 4.650677 4.628493 3.339646 6.460875 7.217714 7.201865 1.396180 8.483375 8.470231 9.053992 2.433316 0.000000 4.546307 5.522149 7.621773 6.571408 6.261744 7.042273 6.749929 5.378861 8.673957 9.466678 9.251139 2.789624 10.658509 10.469535 11.127088 2.429768 2.430082 0.000000 4.010964 5.584951 8.049228 6.622942 6.466546 7.372583 7.228861 5.078812 9.235249 10.015972 9.909845 2.411803 11.287564 11.194591 11.838308 1.396705 2.804290 1.405373 0.000000 4.043880 4.465365 6.308078 5.458175 5.172933 5.758802 5.484764 4.640264 7.307314 8.089326 7.896229 2.410724 9.263695 9.097341 9.729479 2.803481 1.396969 1.404846 2.429063 0.000000 6.039803 6.882349 8.764489 7.940019 7.490848 8.267094 7.831899 6.821223 9.703666 10.502042 10.163739 4.283700 11.610927 11.308920 11.992774 3.797295 3.798003 1.494142 2.513388 2.513776 0.000000 3.813704 2.185662 2.772026 1.111880 2.763346 2.184850 3.346060 2.788319 3.993168 4.451463 5.117625 5.057953 5.788422 6.310589 6.607433 6.335317 5.129760 7.516181 7.454834 6.462565 8.914567 0.000000 2.797085 2.133049 3.440744 1.113718 3.415824 2.174127 3.894527 2.685761 4.634787 4.925017 5.882070 3.927228 6.301104 7.067800 7.259205 5.219644 3.995618 6.355237 6.300242 5.333857 7.754670 1.793950 0.000000 4.199871 2.132894 3.437908 3.413123 1.111319 3.893107 2.174101 2.669288 4.632001 5.879261 4.922771 4.283214 7.065001 6.299222 7.256821 5.344151 3.958432 5.790015 6.012703 4.818223 6.939932 3.777748 4.246129 0.000000 4.539530 2.187773 2.764240 2.761001 1.112000 3.339101 2.183677 2.784384 3.984617 5.106635 4.446150 5.235743 6.299734 5.782521 6.598746 6.402876 5.113742 7.232736 7.311165 6.210287 8.494252 2.604986 3.779773 1.793792 0.000000 4.495674 2.760776 2.167691 2.187620 3.337416 1.113204 2.755339 4.108545 2.933163 3.264956 4.116492 4.786791 4.561592 5.199747 5.394295 6.165400 4.068631 6.364364 6.838210 5.035247 7.503805 3.104698 2.478033 4.139633 4.044588 0.000000 5.202903 3.442705 2.142661 2.175772 3.898063 1.114047 3.423842 4.633243 2.670595 2.501581 4.079922 5.990449 3.834508 4.999661 4.915424 7.370471 5.565784 7.950733 8.242830 6.682601 9.177445 2.476514 2.515281 4.941895 4.148007 1.794787 0.000000 6.076746 3.444353 2.142640 3.900743 2.176843 3.424332 1.114045 4.626419 2.668690 4.078135 2.499677 6.226893 4.997668 3.832905 4.913470 7.455463 5.532820 7.496619 8.018146 6.268502 8.487723 4.158508 4.945098 2.514784 2.478266 3.774124 4.265739 0.000000 5.112598 2.757717 2.167209 3.333560 2.188130 2.753395 1.113215 4.099459 2.933735 4.117744 3.265791 4.962441 5.201379 4.563313 5.396151 6.223342 4.038180 6.018867 6.671330 4.699355 6.992988 4.046434 4.134443 2.481133 3.104370 2.582778 3.772993 1.795368 0.000000 2.381224 2.200057 4.624159 2.680210 2.972390 4.165390 4.360243 1.111250 6.027346 6.779821 6.900740 3.765381 8.137100 8.237385 8.795864 4.712227 4.402692 6.397763 5.965138 5.721307 7.855751 2.552305 2.875523 3.331447 2.879152 4.683472 4.803630 5.096345 4.862971 0.000000 2.436493 2.139266 4.832218 3.420619 2.582440 4.612170 4.028633 1.110044 6.228630 7.221950 6.867384 2.934136 8.553377 8.259192 9.022930 3.779237 3.421616 5.128381 4.809637 4.528918 6.500380 3.714308 3.754288 2.317043 2.912189 4.845234 5.528926 4.671791 4.259461 1.795861 0.000000 6.964973 4.993250 2.704255 3.887816 5.073719 2.547636 4.140446 6.295133 2.177391 1.088099 3.426902 7.609495 2.148708 3.883235 3.407814 8.999143 6.996664 9.297379 9.757107 7.952743 10.396980 4.042025 4.313309 6.082371 5.250273 2.937558 1.800107 4.661768 4.453808 6.468483 7.096473 0.000000 7.649996 4.994325 2.705703 5.077142 3.887818 4.141786 2.547252 6.289999 2.177354 3.426853 1.087848 7.798630 3.883015 2.148480 3.407393 9.068409 6.968146 8.903104 9.562753 7.599776 9.780298 5.262946 6.085786 4.312005 4.040853 4.453234 4.663630 1.799089 2.938267 6.692921 6.439534 4.337401 0.000000 9.397168 7.285601 4.610141 6.299969 7.086736 4.908202 5.886794 8.642486 3.419220 2.149544 3.885283 9.925569 1.089967 3.400795 2.157550 11.312366 9.167474 11.347683 11.959698 9.960209 12.302205 6.370789 6.776841 8.010004 7.189070 5.152627 4.263608 6.042599 6.138483 8.814166 9.355657 2.464028 4.972968 0.000000 9.911223 7.286113 4.610859 7.089632 6.299034 5.887808 4.907559 8.638542 3.419168 3.885185 2.149660 10.069869 3.400797 1.089909 2.157297 11.366825 9.145650 11.029329 11.802683 9.682756 11.789648 7.200916 8.012825 6.775275 6.366673 6.136685 6.044516 4.262181 5.154297 8.978614 8.871507 4.973129 2.463680 4.302263 0.000000 10.653013 8.210648 5.327474 7.581214 7.579166 6.191639 6.190792 9.617700 3.907633 3.410623 3.410759 10.981764 2.160783 2.160701 1.085306 12.347500 10.083859 12.113152 12.863817 10.713030 12.929099 7.652231 8.302999 8.300787 7.643613 6.420208 5.911875 5.910065 6.422326 9.868647 10.101631 4.300718 4.300413 2.487911 2.487892 0.000000 2.839121 5.128801 7.928956 6.015247 6.196523 7.133761 7.285181 4.152222 9.262913 9.985335 10.091939 2.168297 11.345598 11.438888 12.022808 1.090779 3.422759 3.417404 2.158679 3.894248 4.670641 6.614671 5.571433 5.903968 6.794403 6.870278 7.896400 8.132785 7.031429 4.727171 4.010639 9.599860 9.797083 11.976444 12.133548 13.091123 0.000000 2.915534 2.505361 4.284257 3.329053 3.412182 3.620378 3.693515 3.108913 5.385742 6.126648 6.168104 2.166054 7.389067 7.423366 7.971502 3.423744 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4.105702 4.872289 4.658180 3.257119 6.630378 7.285481 7.523154 1.415120 8.606193 8.800792 9.303943 2.448909 0.000000 4.697560 5.726062 7.769811 6.772730 6.383364 7.284270 6.888871 5.452905 8.896852 9.512420 9.699210 2.854194 10.761977 10.918757 11.425372 2.468007 2.470861 0.000000 4.130107 5.821414 8.212296 6.811142 6.671713 7.574666 7.418898 5.226685 9.449780 10.064003 10.329783 2.447345 11.383650 11.611285 12.113835 1.412529 2.822101 1.419210 0.000000 4.165790 4.582671 6.407174 5.626901 5.161626 5.998899 5.527661 4.590548 7.499530 8.133862 8.292811 2.444407 9.372634 9.502390 10.011345 2.817101 1.412797 1.419031 2.431631 0.000000 6.216060 7.100473 8.921957 8.158398 7.621148 8.530008 7.981422 6.912965 9.945594 10.534058 10.667743 4.373177 11.704493 11.815537 12.315474 3.861065 3.864314 1.519208 2.557270 2.559519 0.000000 3.932712 2.150462 2.800252 1.118777 2.754308 2.177032 3.332757 2.808277 3.977209 4.619283 4.966661 5.213323 5.929057 6.203233 6.630904 6.531694 5.259518 7.706549 7.649734 6.603102 9.121107 0.000000 2.875452 2.103965 3.428556 1.105420 3.390115 2.170907 3.864779 2.646961 4.635468 4.985242 5.870089 4.063724 6.371231 7.080230 7.312988 5.349831 4.185791 6.557156 6.452148 5.536054 7.979207 1.803176 0.000000 4.312006 2.117384 3.436314 3.395666 1.106002 3.894592 2.169613 2.661300 4.635979 5.867773 4.987003 4.367773 7.081063 6.370347 7.314334 5.571653 3.827364 5.857786 6.207488 4.702936 7.016547 3.762020 4.206665 0.000000 4.683592 2.163044 2.791332 2.758246 1.117935 3.335809 2.176563 2.829875 3.960676 5.203769 4.312647 5.371154 6.389582 5.690797 6.613931 6.654740 5.092484 7.355868 7.531798 6.194717 8.622934 2.594772 3.765648 1.803156 0.000000 4.616465 2.811433 2.150501 2.176905 3.389400 1.115182 2.810972 4.109165 2.978460 3.141978 4.314319 4.979380 4.508730 5.383524 5.482972 6.338658 4.360979 6.651477 7.047638 5.359085 7.819417 3.092329 2.439399 4.192425 4.081885 0.000000 5.315760 3.419592 2.113907 2.150936 3.866573 1.103284 3.401606 4.607372 2.658354 2.610265 4.024063 6.178330 3.929417 4.977266 4.958186 7.547212 5.829434 8.225404 8.450627 6.975636 9.481584 2.419743 2.522382 4.910364 4.090028 1.796742 0.000000 6.194037 3.417936 2.127066 3.873992 2.164497 3.408440 1.100484 4.616341 2.661942 4.042592 2.589781 6.333060 4.996686 3.917845 4.966618 7.654725 5.506570 7.596222 8.198041 6.246911 8.593408 4.135424 4.905081 2.510128 2.464108 3.812475 4.222226 0.000000 5.206417 2.743624 2.137778 3.308668 2.167034 2.766995 1.115068 4.048955 2.989831 4.004833 3.568396 5.054793 5.160750 4.825181 5.518830 6.376846 4.051344 6.137887 6.823426 4.736090 7.128989 4.028958 4.091279 2.450802 3.089143 2.658231 3.786443 1.789760 0.000000 2.408402 2.167887 4.671434 2.697327 2.982794 4.184365 4.367021 1.113982 6.051606 6.917454 6.848164 3.799715 8.274239 8.216050 8.866970 4.857929 4.333450 6.455144 6.086223 5.671731 7.931104 2.593645 2.860558 3.318662 2.927022 4.696081 4.790294 5.103405 4.832805 0.000000 2.469831 2.105235 4.824608 3.402423 2.582187 4.592831 4.002237 1.102164 6.219699 7.230173 6.881612 2.895752 8.581697 8.288716 9.066616 3.932151 3.159287 5.088972 4.909483 4.306317 6.480570 3.730943 3.698463 2.300869 2.972636 4.830189 5.487281 4.654361 4.175854 1.807763 0.000000 7.070495 5.016524 2.743708 4.041371 5.123159 2.562993 4.062890 6.374058 2.195826 1.093706 3.445682 7.590016 2.160069 3.908825 3.435249 8.947102 6.936118 9.153241 9.634537 7.823664 10.208547 4.398712 4.430417 6.054448 5.449651 2.613625 2.071828 4.603816 4.197688 6.710560 7.116204 0.000000 7.868198 5.031500 2.719897 5.007256 3.897662 4.185401 2.766032 6.281374 2.194785 3.444838 1.094907 8.199667 3.908589 2.159631 3.437317 9.560775 7.395135 9.524754 10.144510 8.145079 10.488029 5.000970 6.053206 4.428036 3.791005 4.745929 4.573143 2.009843 3.450866 6.561850 6.464139 4.368344 0.000000 9.523155 7.314729 4.651439 6.401308 7.135666 4.933455 5.862938 8.709424 3.454726 2.166676 3.910766 9.981665 1.096460 3.428764 2.177772 11.336220 9.214970 11.325453 11.935553 9.964763 12.246564 6.589330 6.863691 8.009257 7.327203 5.015117 4.397958 6.025519 6.018492 8.999450 9.380462 2.466161 5.005033 0.000000 10.126089 7.325487 4.638954 7.055541 6.318400 5.937852 5.047749 8.645792 3.454640 3.912214 2.164307 10.438450 3.428188 1.096415 2.180730 11.810551 9.544434 11.599427 12.328301 10.190905 12.446312 7.021746 8.008634 6.863494 6.211296 6.376189 5.999457 4.376867 5.505669 8.901562 8.898607 5.005229 2.467002 4.342511 0.000000 10.856021 8.272000 5.387737 7.636078 7.640267 6.255816 6.270708 9.681752 3.968417 3.451812 3.450190 11.232692 2.185215 2.187578 1.094824 12.617391 10.351259 12.428872 13.152566 11.015578 13.271597 7.683374 8.367434 8.368880 7.666360 6.518182 5.966762 5.975764 6.557820 9.948133 10.155176 4.336829 4.338519 2.519992 2.522286 0.000000 2.910591 5.397683 8.119504 6.196850 6.489181 7.299002 7.525879 4.405204 9.472001 10.078486 10.445110 2.178797 11.470961 11.787911 12.275454 1.095357 3.441027 3.458113 2.180593 3.912262 4.736833 6.825448 5.672727 6.219724 7.124882 7.000204 8.034975 8.390651 7.211896 4.948714 4.295708 9.580583 10.264488 12.012771 12.553010 13.351695 0.000000 2.989282 2.487198 4.335361 3.463625 3.230007 3.861247 3.616452 2.894167 5.535889 6.213792 6.440069 2.170512 7.534351 7.714798 8.215710 3.435995 1.095350 3.466794 3.917320 2.191230 4.748940 4.459844 3.513480 3.118181 4.276176 3.368950 4.862614 4.512356 3.007386 3.990146 2.964973 5.913056 6.350181 8.173235 8.475088 9.267741 4.338193 0.000000 4.974457 6.862682 9.302726 7.838842 7.715479 8.643990 8.502467 6.168462 10.545821 11.149882 11.422931 3.436678 12.469109 12.705737 13.208193 2.170495 3.919142 2.179856 1.097085 3.429678 2.763146 8.644958 7.432327 7.217631 8.540825 8.116087 9.498404 9.265228 7.911356 6.953635 5.816990 10.700343 11.222941 13.005273 13.415528 14.244678 2.500057 5.014319 0.000000 5.029133 4.911525 6.281275 5.930654 5.261384 6.044951 5.349824 5.190998 7.226549 7.849215 7.924798 3.434288 8.997319 9.054280 9.561438 3.914408 2.170184 2.178137 3.428874 1.097337 2.764034 6.938292 5.969874 4.780438 6.344418 5.334854 7.042596 5.965279 4.420391 6.301535 4.896185 7.618255 7.792918 9.594614 9.700443 10.522128 5.009544 2.515416 4.341155 0.000000 6.720633 7.179045 8.751197 8.290557 7.500964 8.527460 7.723854 7.147222 9.686006 10.320235 10.291744 4.894181 11.423390 11.388449 11.934177 4.624389 4.114763 2.181909 3.440314 2.716179 1.104221 9.258738 8.244887 6.831477 8.521564 7.815593 9.519868 8.224906 6.818259 8.205645 6.649771 10.090621 10.077531 12.001504 11.953766 12.857219 5.575800 4.827732 3.772299 2.502396 0.000000 6.704261 7.800027 9.793121 8.920719 8.307375 9.411378 8.796859 7.443861 10.867165 11.513652 11.557533 4.894454 12.706839 12.737799 13.292882 4.125185 4.616003 2.181790 2.737450 3.422492 1.104554 9.829211 8.730968 7.629954 9.252166 8.760466 10.373544 9.377341 8.003014 8.402205 6.919157 11.201044 11.314009 13.275965 13.339223 14.261618 4.830322 5.571670 2.545256 3.742266 1.787089 0.000000 6.670568 7.645286 9.336027 8.564040 8.268173 8.840982 8.519176 7.536899 10.300104 10.752199 11.098937 4.869045 11.889415 12.193213 12.578945 4.340178 4.369971 2.178188 3.064225 3.112055 1.107639 9.577105 8.289839 7.765810 9.304898 8.032278 9.727976 9.188084 7.612841 8.558552 7.232529 10.347276 11.018064 12.343625 12.873406 13.507838 5.169728 5.215887 3.159816 3.236343 1.780974 1.780314 0.000000 0.5838538 0.1069067 0.0978387 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75972 LenC2= 12616 LenP2D= 38937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.59D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1205.11309257851 -1205.22213087006 -0.109038291544 -1205.42781202753 -0.205681157468 -1205.42644937701 0.001362650514 -1205.45265005333 -0.026200676319 -1205.45348669818 -0.000836644845 -1205.45352259998 -0.000035901802 -1205.45353514188 -0.000012541898 -1205.45375834164 -0.000223199767 -1205.45375807281 0.000000268829 -1205.45375888494 -0.000000812129 -1205.45375908133 -0.000000196392 -1205.45375910004 -0.000000018706 -1205.45375910075 -0.000000000713 -1205.45375910082 -0.000000000070 -1205.45375910081 0.000000000013 -1205.45375910 16 1.200829173449e+03 -6.207369248683e+03 2.108128945907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76115810e-01 -2.70783926e-01 6.03219828e-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 41 42 43 16 7 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 1 1 1 1 -0.007894810 0.042795296 -0.024872167 0.015505856 0.013211643 0.013520146 -0.011132275 -0.013054760 -0.004501642 -0.006017269 -0.009530698 -0.007149106 -0.004136866 -0.009967545 -0.002251960 0.006400680 0.010258873 0.002016844 0.007030311 0.009071136 0.005170773 0.006977690 -0.010682911 0.008844335 -0.010109450 0.010972026 0.004207559 -0.003951213 0.002187435 -0.002802509 -0.003600569 -0.000166226 0.003313877 -0.000616693 -0.006060144 0.005521035 0.004790314 0.000180823 -0.009026581 0.004789781 -0.005670653 0.007100965 0.009960947 -0.003652649 -0.001538524 -0.010300941 0.003127422 0.000622195 0.011890861 -0.009522312 -0.002510680 -0.003801359 -0.006201868 0.003146059 -0.002889167 -0.000727381 -0.000370027 0.001277758 -0.001157437 0.001147619 -0.005861417 -0.010536457 0.001101493 0.001513953 0.001019517 0.003676821 0.000780178 -0.001667923 0.005044374 0.000552210 0.000820699 -0.003020220 0.001918389 0.002255839 -0.001311749 -0.000204612 -0.000553521 0.001480993 -0.007014434 -0.000458567 0.006969999 -0.006931760 0.004039438 -0.005497222 -0.000470985 0.000578201 -0.001483600 0.002158541 0.000389600 -0.001488935 0.003287668 -0.001548936 -0.003813329 0.001302995 0.000263888 -0.002970297 0.001281831 -0.001791800 0.002608854 0.001690009 0.000577564 -0.003956389 0.001774606 -0.002144543 0.003403514 0.006179619 -0.002477551 -0.000966428 0.000619214 0.003469607 0.000164104 -0.000863644 0.002891644 0.000012320 -0.005753549 -0.000815352 0.001348503 0.002415796 -0.005573783 0.000119820 0.003330272 -0.002721582 0.000938361 -0.003823324 0.001425726 0.001750449 -0.002055144 -0.002851779 -0.003699649 0.042795296 0.006876772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.46912992830 -1205.46920828490 -0.000078356597 -1205.46920762724 0.000000657657 -1205.46929659085 -0.000088963611 -1205.46929677808 -0.000000187224 -1205.46929687371 -0.000000095638 -1205.46929718088 -0.000000307166 -1205.46929718766 -0.000000006778 -1205.46929718838 -0.000000000720 -1205.46929718844 -0.000000000060 -1205.46929718844 0.000000000003 -1205.46929719 11 1.200115257427e+03 -6.159415616290e+03 2.084481444444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 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 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 V -88.078412 -14.013735 -14.006669 -9.955037 -9.940646 -9.934541 -9.933928 -9.930959 -9.929911 -9.926431 -9.913672 -9.905213 -9.902597 -9.901970 -9.899987 -9.898757 -9.898306 -9.895169 -9.893996 -9.891778 -9.890255 -7.679542 -5.702816 -5.697913 -5.688754 -0.878186 -0.844961 -0.779813 -0.760048 -0.722248 -0.706537 -0.691589 -0.671929 -0.666657 -0.666523 -0.632524 -0.604090 -0.597639 -0.566037 -0.546040 -0.537943 -0.533466 -0.512146 -0.500678 -0.482443 -0.446990 -0.439208 -0.432103 -0.426055 -0.420282 -0.415988 -0.408599 -0.400021 -0.394010 -0.384881 -0.383396 -0.373558 -0.371589 -0.369352 -0.365002 -0.348224 -0.345153 -0.338643 -0.326515 -0.321994 -0.320009 -0.317219 -0.314714 -0.307147 -0.303637 -0.295835 -0.288880 -0.272637 -0.244398 -0.232192 -0.223703 -0.217470 -0.184971 -0.180893 -0.162720 -0.038743 -0.035343 -0.029910 -0.018261 0.012748 0.026675 0.071830 0.073561 0.089956 0.093260 0.095384 0.098696 0.100055 0.107025 0.114308 0.119747 0.122747 0.130909 0.135197 0.136737 0.141676 0.143280 0.146725 0.149684 0.155337 0.157397 0.162009 0.167475 0.170799 0.173915 0.181028 0.182415 0.188538 0.194726 0.198748 0.202960 0.208458 0.209578 0.220445 0.226880 0.229325 0.237060 0.247303 0.250318 0.265467 0.271517 0.272768 0.284082 0.286341 0.298274 0.301165 0.304451 0.310965 0.314664 0.318959 0.330801 0.337693 0.346775 0.349081 0.352778 0.353329 0.353886 0.359830 0.367754 0.376434 0.379588 0.379913 0.384133 0.389836 0.392275 0.398962 0.402317 0.408469 0.409040 0.416578 0.419531 0.423229 0.425918 0.431069 0.436925 0.438549 0.445661 0.451761 0.467448 0.469903 0.480253 0.483300 0.495591 0.497700 0.508198 0.516265 0.540907 0.551584 0.575875 0.582407 0.604671 0.616965 0.623192 0.626104 0.633084 0.636998 0.652958 0.661458 0.664325 0.694488 0.696268 0.708493 0.726350 0.739552 0.760540 0.798679 0.805851 0.829300 0.842431 0.871025 0.882327 0.894277 0.911700 0.921376 0.937326 0.941933 0.949011 0.955809 0.962719 0.970657 0.992980 0.999552 1.010569 1.019780 1.031592 1.041831 1.049635 1.062492 1.071988 1.075581 1.089300 1.103743 1.119054 1.143918 1.151468 1.159718 1.162641 1.181982 1.192894 1.208973 1.221604 1.255674 1.274467 1.288086 1.303304 1.335549 1.356149 1.458382 1.492564 1.515725 1.542201 1.572290 5.155371 5.175553 5.266391 7.489687 22.301878 22.307037 22.493380 22.538516 22.552088 22.560481 22.564368 22.576402 22.577250 22.617872 22.621996 22.646755 22.660338 22.670665 22.689634 22.696981 22.781713 22.790368 31.516506 31.569355 191.743476 121.096074 22.047347 22.048856 15.958302 15.957273 15.957468 15.957691 15.957480 15.956096 15.957251 15.956776 15.955090 15.955213 15.955067 15.954523 15.956125 15.955892 15.954974 15.954914 15.956224 15.956198 18.392646 17.452684 17.460534 17.472664 1.697694 1.839293 1.513276 1.518850 1.721579 1.458151 1.554925 1.606730 1.713528 1.618126 1.653256 1.658101 1.455168 1.801441 1.436650 1.475199 1.489223 1.477200 1.328710 1.105578 1.210652 1.216495 1.166727 1.262566 1.194706 1.260385 1.352857 1.288434 1.242802 1.296510 1.304545 1.222611 0.942004 1.176841 1.258986 1.373345 1.277008 1.187774 1.343702 1.131744 1.319920 1.066532 1.303372 1.412407 1.452965 1.356099 1.421686 1.780023 1.272724 1.407861 1.130461 1.129453 1.726824 1.702571 1.557997 1.419294 1.435874 1.355696 1.505943 2.041010 2.099960 1.589339 1.209438 1.384401 1.337398 1.308372 1.167538 1.389456 1.469902 1.226009 1.336651 1.230965 1.356958 1.263585 1.244579 1.241348 1.364897 1.245773 1.243845 1.250192 1.178514 1.226338 1.298623 1.369785 1.283105 1.079583 1.376322 1.445674 1.520151 1.328952 0.910437 1.333973 1.425501 1.053250 1.596914 1.264718 1.346475 1.305213 1.380226 1.210760 1.519802 1.414544 1.299219 1.499559 1.373229 1.674078 1.708298 1.656297 1.521518 1.315045 1.848246 1.611707 1.573849 1.586416 1.895124 1.657066 1.895343 1.657311 1.634136 2.112559 1.947372 1.594069 1.659142 1.799417 1.864907 1.535410 1.934836 1.926389 2.057045 1.747344 1.759776 1.880063 2.247056 1.977865 2.001784 1.942642 2.076233 2.068377 1.807274 2.028155 2.009988 2.319606 1.801947 2.244139 1.803046 1.703573 2.269422 2.283541 2.195789 2.171540 2.256486 2.215988 3.065195 2.453395 3.203367 2.867941 2.039534 1.914186 2.092566 2.287907 2.139952 2.627001 2.561192 2.567406 2.348750 2.560736 2.396447 2.714371 2.501818 2.610343 2.660900 3.131926 2.908819 2.806855 2.895827 2.977521 2.933976 3.030064 3.079739 2.854542 2.958218 2.800845 2.997074 2.901346 3.020043 2.891618 3.002057 2.869121 2.802462 2.633602 2.650877 2.731577 2.728411 2.807430 2.657812 2.667334 2.677641 2.614345 2.625465 2.643098 2.841087 2.644007 2.674138 2.739802 2.746377 2.718055 2.764975 3.156392 2.908116 2.914519 3.799600 4.218661 13.865605 13.864654 13.869339 29.776222 57.409119 57.409479 57.398279 57.410960 57.403901 57.408640 57.406143 57.408215 57.408542 57.397044 57.383301 57.391320 57.383975 57.390230 57.396720 57.395291 57.380936 57.382547 80.073100 80.070083 495.286488 1.200115257427D+03 PT16348.300S 2017-12-20T00:11:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S N 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 H H H H 0.231239 -0.076995 -0.172523 -0.349863 -0.371023 -0.384387 -0.382216 -0.675934 0.504803 -0.377039 -0.377576 -0.229505 -0.248093 -0.248269 -0.268782 -0.277627 -0.170424 0.471191 -0.389142 -0.406960 -0.820511 0.201348 0.231877 0.211034 0.204614 0.218249 0.202443 0.200132 0.217718 0.253461 0.272376 0.212845 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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AuxInfo=1/0/N:21,15,13,14,10,11,19,20,16,17,4,5,6,7,8,18,9,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s1;s10;s11;s13s14;s12;s12;;s16s18;s17s18;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000232713 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.27099999999984 0 1 AuxInfo=1/0/N:21,15,13,14,10,11,19,20,16,17,4,5,6,7,8,18,9,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s1;s10;s11;s13s14;s12;s12;;s16s18;s17s18;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25898.inp" -scrdir="/scratch/" chk=000232713-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 000232713 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 32 14 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 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000043 0.141817 0.026401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.995088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.3495922354 262 604 262 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.27099999999984 AuxInfo=1/0/N:21,15,13,14,10,11,19,20,16,17,4,5,6,7,8,18,9,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s1;s10;s11;s13s14;s12;s12;;s16s18;s17s18;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838681 0.000000 5.558138 2.885696 0.000000 3.380722 1.479210 2.483003 0.000000 4.169948 1.483628 2.490218 2.445915 0.000000 4.656021 2.488398 1.476275 1.538547 2.905656 0.000000 5.240293 2.469494 1.480740 2.883723 1.537731 2.458778 0.000000 1.910534 1.460894 4.299189 2.466128 2.469173 3.812860 3.798758 0.000000 6.937569 4.303645 1.420045 3.782346 3.784896 2.504208 2.510704 5.718432 0.000000 7.542845 5.184765 2.487608 4.375146 4.973037 2.903548 3.749275 6.594979 1.428215 0.000000 7.975032 5.195898 2.476722 4.910879 4.308995 3.819592 3.011574 6.550271 1.429389 2.443380 0.000000 1.844487 3.498770 6.062356 4.410500 4.570279 5.332038 5.437813 2.905745 7.382849 8.020328 8.343853 0.000000 8.954225 6.564647 3.775770 5.767040 6.232405 4.312490 4.925269 7.978594 2.470412 1.411557 2.814397 9.398035 0.000000 9.316279 6.570681 3.766774 6.180204 5.716673 4.970593 4.388660 7.939607 2.469946 2.815883 1.408111 9.668943 2.430017 0.000000 9.770866 7.177181 4.292995 6.559296 6.563270 5.188596 5.202501 8.587918 2.873594 2.458290 2.457364 10.161206 1.412126 1.415464 0.000000 2.804675 4.877657 7.474911 5.780276 5.894939 6.731314 6.803343 4.101733 8.789002 9.408134 9.733689 1.415412 10.778658 11.056923 11.551467 0.000000 2.859171 3.295691 5.414643 4.310142 4.105702 4.872289 4.658179 3.257119 6.630378 7.285481 7.523154 1.415120 8.606193 8.800793 9.303943 2.448909 0.000000 4.697560 5.726062 7.769811 6.772730 6.383363 7.284270 6.888871 5.452906 8.896852 9.512420 9.699210 2.854195 10.761977 10.918757 11.425372 2.468008 2.470861 0.000000 4.130107 5.821414 8.212296 6.811142 6.671713 7.574666 7.418897 5.226685 9.449780 10.064003 10.329783 2.447345 11.383650 11.611285 12.113834 1.412530 2.822101 1.419211 0.000000 4.165790 4.582671 6.407174 5.626901 5.161626 5.998899 5.527661 4.590549 7.499530 8.133862 8.292812 2.444408 9.372634 9.502390 10.011345 2.817101 1.412797 1.419030 2.431631 0.000000 6.216059 7.100473 8.921957 8.158398 7.621147 8.530007 7.981421 6.912964 9.945593 10.534058 10.667743 4.373176 11.704493 11.815537 12.315474 3.861065 3.864313 1.519207 2.557270 2.559518 0.000000 3.932712 2.150462 2.800251 1.118777 2.754308 2.177032 3.332757 2.808277 3.977209 4.619283 4.966661 5.213323 5.929057 6.203232 6.630904 6.531695 5.259518 7.706549 7.649735 6.603102 9.121106 0.000000 2.875453 2.103966 3.428556 1.105420 3.390116 2.170907 3.864779 2.646962 4.635468 4.985242 5.870090 4.063724 6.371230 7.080230 7.312988 5.349831 4.185791 6.557156 6.452149 5.536055 7.979207 1.803177 0.000000 4.312006 2.117384 3.436314 3.395667 1.106002 3.894592 2.169613 2.661300 4.635979 5.867772 4.987004 4.367773 7.081063 6.370348 7.314334 5.571653 3.827365 5.857786 6.207488 4.702936 7.016546 3.762020 4.206665 0.000000 4.683593 2.163044 2.791332 2.758247 1.117935 3.335809 2.176564 2.829876 3.960676 5.203769 4.312647 5.371155 6.389582 5.690797 6.613931 6.654741 5.092484 7.355869 7.531799 6.194718 8.622934 2.594772 3.765649 1.803156 0.000000 4.616466 2.811433 2.150501 2.176905 3.389400 1.115182 2.810971 4.109165 2.978459 3.141977 4.314319 4.979380 4.508730 5.383524 5.482971 6.338658 4.360979 6.651477 7.047638 5.359085 7.819417 3.092329 2.439399 4.192425 4.081885 0.000000 5.315761 3.419592 2.113907 2.150936 3.866574 1.103284 3.401606 4.607373 2.658354 2.610265 4.024064 6.178330 3.929416 4.977266 4.958186 7.547213 5.829434 8.225404 8.450627 6.975636 9.481583 2.419743 2.522382 4.910365 4.090029 1.796742 0.000000 6.194037 3.417935 2.127066 3.873993 2.164497 3.408440 1.100484 4.616341 2.661942 4.042592 2.589782 6.333060 4.996687 3.917846 4.966618 7.654724 5.506570 7.596221 8.198040 6.246911 8.593407 4.135423 4.905081 2.510128 2.464108 3.812474 4.222226 0.000000 5.206417 2.743624 2.137779 3.308669 2.167035 2.766995 1.115068 4.048955 2.989832 4.004833 3.568397 5.054793 5.160750 4.825181 5.518829 6.376846 4.051344 6.137887 6.823426 4.736090 7.128989 4.028958 4.091279 2.450802 3.089144 2.658231 3.786444 1.789760 0.000000 2.408402 2.167887 4.671434 2.697327 2.982794 4.184365 4.367021 1.113981 6.051606 6.917453 6.848164 3.799715 8.274238 8.216050 8.866970 4.857929 4.333450 6.455145 6.086223 5.671731 7.931104 2.593646 2.860559 3.318662 2.927022 4.696081 4.790295 5.103404 4.832805 0.000000 2.469831 2.105235 4.824608 3.402423 2.582186 4.592831 4.002237 1.102164 6.219699 7.230173 6.881613 2.895753 8.581697 8.288716 9.066616 3.932151 3.159287 5.088972 4.909484 4.306317 6.480570 3.730944 3.698464 2.300869 2.972636 4.830189 5.487282 4.654361 4.175854 1.807763 0.000000 7.070496 5.016525 2.743708 4.041371 5.123160 2.562994 4.062890 6.374059 2.195826 1.093706 3.445682 7.590016 2.160069 3.908825 3.435249 8.947103 6.936118 9.153241 9.634537 7.823664 10.208546 4.398712 4.430417 6.054448 5.449651 2.613625 2.071828 4.603816 4.197688 6.710560 7.116205 0.000000 7.868198 5.031500 2.719897 5.007257 3.897662 4.185401 2.766032 6.281374 2.194785 3.444837 1.094907 8.199667 3.908588 2.159631 3.437316 9.560775 7.395135 9.524754 10.144510 8.145079 10.488028 5.000969 6.053206 4.428037 3.791006 4.745929 4.573143 2.009843 3.450866 6.561850 6.464139 4.368344 0.000000 9.523155 7.314729 4.651440 6.401309 7.135666 4.933455 5.862938 8.709425 3.454726 2.166677 3.910766 9.981666 1.096461 3.428764 2.177772 11.336220 9.214970 11.325453 11.935553 9.964764 12.246564 6.589331 6.863691 8.009258 7.327203 5.015118 4.397958 6.025520 6.018492 8.999450 9.380463 2.466161 5.005032 0.000000 10.126089 7.325487 4.638954 7.055542 6.318400 5.937852 5.047749 8.645793 3.454641 3.912213 2.164307 10.438450 3.428188 1.096415 2.180729 11.810551 9.544434 11.599426 12.328301 10.190906 12.446311 7.021745 8.008634 6.863494 6.211296 6.376189 5.999457 4.376868 5.505669 8.901563 8.898607 5.005228 2.467002 4.342511 0.000000 10.856022 8.272000 5.387737 7.636079 7.640268 6.255816 6.270709 9.681752 3.968417 3.451812 3.450189 11.232693 2.185216 2.187577 1.094824 12.617391 10.351259 12.428871 13.152566 11.015578 13.271596 7.683374 8.367434 8.368880 7.666360 6.518182 5.966762 5.975764 6.557820 9.948134 10.155176 4.336829 4.338519 2.519992 2.522285 0.000000 2.910591 5.397683 8.119504 6.196850 6.489181 7.299002 7.525878 4.405204 9.472000 10.078486 10.445110 2.178797 11.470961 11.787911 12.275454 1.095356 3.441026 3.458113 2.180593 3.912262 4.736832 6.825448 5.672728 6.219724 7.124883 7.000204 8.034976 8.390650 7.211896 4.948715 4.295708 9.580583 10.264488 12.012771 12.553010 13.351695 0.000000 2.989282 2.487199 4.335361 3.463626 3.230007 3.861247 3.616452 2.894168 5.535889 6.213792 6.440069 2.170512 7.534351 7.714799 8.215709 3.435995 1.095350 3.466793 3.917320 2.191230 4.748939 4.459844 3.513480 3.118182 4.276177 3.368950 4.862614 4.512356 3.007386 3.990146 2.964973 5.913056 6.350181 8.173235 8.475088 9.267741 4.338192 0.000000 4.974457 6.862682 9.302726 7.838842 7.715479 8.643990 8.502467 6.168462 10.545822 11.149882 11.422932 3.436678 12.469109 12.705737 13.208193 2.170495 3.919143 2.179857 1.097086 3.429678 2.763146 8.644958 7.432328 7.217631 8.540826 8.116088 9.498404 9.265228 7.911357 6.953636 5.816990 10.700344 11.222942 13.005274 13.415529 14.244678 2.500057 5.014319 0.000000 5.029132 4.911524 6.281274 5.930653 5.261383 6.044950 5.349823 5.190998 7.226548 7.849214 7.924798 3.434288 8.997318 9.054279 9.561437 3.914408 2.170184 2.178137 3.428874 1.097337 2.764035 6.938292 5.969874 4.780438 6.344418 5.334853 7.042595 5.965278 4.420390 6.301535 4.896185 7.618254 7.792918 9.594613 9.700442 10.522127 5.009543 2.515415 4.341155 0.000000 6.720633 7.179046 8.751197 8.290558 7.500965 8.527460 7.723854 7.147223 9.686006 10.320235 10.291745 4.894181 11.423390 11.388449 11.934176 4.624390 4.114764 2.181909 3.440314 2.716179 1.104220 9.258739 8.244888 6.831477 8.521565 7.815593 9.519869 8.224906 6.818259 8.205646 6.649771 10.090622 10.077532 12.001505 11.953767 12.857220 5.575799 4.827732 3.772300 2.502397 0.000000 6.704260 7.800027 9.793121 8.920719 8.307375 9.411378 8.796859 7.443861 10.867165 11.513652 11.557533 4.894454 12.706839 12.737799 13.292882 4.125185 4.616003 2.181790 2.737451 3.422492 1.104554 9.829211 8.730969 7.629954 9.252166 8.760466 10.373544 9.377341 8.003014 8.402205 6.919158 11.201044 11.314009 13.275965 13.339223 14.261618 4.830321 5.571670 2.545257 3.742266 1.787089 0.000000 6.670567 7.645287 9.336028 8.564040 8.268173 8.840982 8.519176 7.536900 10.300105 10.752199 11.098937 4.869046 11.889416 12.193213 12.578945 4.340178 4.369972 2.178188 3.064225 3.112055 1.107640 9.577106 8.289839 7.765810 9.304899 8.032278 9.727977 9.188084 7.612842 8.558552 7.232529 10.347276 11.018065 12.343625 12.873406 13.507838 5.169727 5.215887 3.159816 3.236344 1.780974 1.780314 0.000000 C18H22N2S 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 0 276.27099999999984 AuxInfo=1/0/N:21,15,13,14,10,11,19,20,16,17,4,5,6,7,8,18,9,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s1;s10;s11;s13s14;s12;s12;;s16s18;s17s18;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5838538 0.1069067 0.0978387 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= 15225 NPrTT= 75972 LenC2= 12616 LenP2D= 38937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.59D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1205.13594132382 -1205.23159117124 -0.095649847419 -1205.44002897112 -0.208437799887 -1205.44851265512 -0.008483683996 -1205.46772353746 -0.019210882336 -1205.46922683719 -0.001503299738 -1205.46927922888 -0.000052391686 -1205.46929245971 -0.000013230828 -1205.46933211857 -0.000039658862 -1205.46933174871 0.000000369862 -1205.46933261549 -0.000000866778 -1205.46933278427 -0.000000168782 -1205.46933280339 -0.000000019121 -1205.46933280386 -0.000000000467 -1205.46933280399 -0.000000000131 -1205.46933280400 -0.000000000011 -1205.46933280 16 1.200115069683e+03 -6.159415487572e+03 2.084481492849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630175. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.21D+02 1.21D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.21D+02 1.88D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.07D-01 6.94D-02. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.13D-04 8.74D-04. 80 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.31D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.32D-12 1.00D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 8.98D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 604 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.531 -5.550 204.108 -2.820 6.579 168.877 508.140 -28.352 374.561 -11.097 24.061 323.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3879.100S 2017-12-20T00:28:15.000+01:00 -88.07840 -14.01374 -14.00667 -9.95504 -9.94064 -9.93455 -9.93394 -9.93097 -9.92991 -9.92644 -9.91367 -9.90521 -9.90260 -9.90197 -9.89999 -9.89876 -9.89830 -9.89517 -9.89399 -9.89178 -9.89025 -7.67953 -5.70281 -5.69790 -5.68875 -0.87819 -0.84496 -0.77981 -0.76005 -0.72225 -0.70654 -0.69159 -0.67193 -0.66666 -0.66652 -0.63252 -0.60409 -0.59764 -0.56604 -0.54604 -0.53794 -0.53347 -0.51214 -0.50068 -0.48245 -0.44699 -0.43921 -0.43211 -0.42606 -0.42028 -0.41599 -0.40860 -0.40002 -0.39401 -0.38488 -0.38340 -0.37356 -0.37159 -0.36935 -0.36500 -0.34822 -0.34515 -0.33864 -0.32652 -0.32199 -0.32001 -0.31722 -0.31472 -0.30715 -0.30364 -0.29583 -0.28888 -0.27264 -0.24440 -0.23219 -0.22370 -0.21747 -0.18496 -0.18089 -0.16272 -0.03874 -0.03534 -0.02991 -0.01826 0.01275 0.02668 0.07182 0.07355 0.08995 0.09326 0.09538 0.09870 0.10006 0.10702 0.11431 0.11975 0.12274 0.13091 0.13520 0.13673 0.14168 0.14328 0.14672 0.14968 0.15534 0.15740 0.16201 0.16748 0.17080 0.17391 0.18103 0.18241 0.18854 0.19472 0.19875 0.20296 0.20846 0.20958 0.22045 0.22688 0.22932 0.23706 0.24731 0.25032 0.26547 0.27152 0.27277 0.28408 0.28636 0.29827 0.30116 0.30445 0.31095 0.31466 0.31896 0.33080 0.33768 0.34678 0.34908 0.35277 0.35333 0.35387 0.35983 0.36775 0.37643 0.37959 0.37992 0.38414 0.38984 0.39228 0.39895 0.40231 0.40847 0.40904 0.41660 0.41954 0.42323 0.42592 0.43107 0.43692 0.43855 0.44566 0.45176 0.46744 0.46990 0.48026 0.48330 0.49559 0.49769 0.50820 0.51627 0.54091 0.55157 0.57587 0.58241 0.60468 0.61696 0.62319 0.62610 0.63309 0.63700 0.65295 0.66141 0.66433 0.69449 0.69626 0.70849 0.72634 0.73955 0.76052 0.79867 0.80585 0.82927 0.84238 0.87101 0.88231 0.89428 0.91170 0.92137 0.93733 0.94193 0.94902 0.95581 0.96272 0.97066 0.99298 0.99954 1.01057 1.01979 1.03159 1.04184 1.04963 1.06250 1.07200 1.07558 1.08930 1.10374 1.11905 1.14391 1.15147 1.15972 1.16264 1.18199 1.19289 1.20897 1.22161 1.25568 1.27447 1.28809 1.30330 1.33555 1.35615 1.45838 1.49257 1.51572 1.54219 1.57230 5.15536 5.17556 5.26639 7.48970 22.30188 22.30704 22.49337 22.53851 22.55209 22.56048 22.56437 22.57640 22.57725 22.61787 22.62199 22.64676 22.66034 22.67066 22.68963 22.69698 22.78171 22.79037 31.51650 31.56935 191.74349 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 S N 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 H H H H 0.185839 -0.058629 -0.179779 -0.356460 -0.365095 -0.396292 -0.381240 -0.662428 0.470559 -0.377852 -0.379934 -0.199764 -0.233483 -0.225194 -0.267520 -0.270410 -0.176425 0.444382 -0.371056 -0.400363 -0.806018 0.194113 0.233573 0.212268 0.203775 0.212936 0.219849 0.209211 0.213630 0.248680 0.271350 0.232674 0.215404 0.218944 0.219076 0.225797 0.247966 0.284569 0.230294 0.229208 0.223722 0.224127 0.235997 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 S N N C C C C C C C C C C C C C C C C C C 0.185839 -0.058629 -0.179779 0.071226 0.050948 0.036493 0.041602 -0.142399 0.470559 -0.145177 -0.164530 -0.199764 -0.014540 -0.006118 -0.041723 -0.022444 0.108144 0.444382 -0.140762 -0.171155 -0.122172 0.00000 2.51403344e-01 2.85080959e-01 5.95550999e-01 3.23531037e+02 -5.54976952e+00 2.04108164e+02 -2.82012578e+00 6.57931437e+00 1.68877127e+02 -4.1719 -1.6814 -0.0010 0.0008 0.0012 7.8505 15.8062 19.6211 21.8740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4776 19.0478 21.8700 31.0006 44.9365 63.1350 76.6618 101.2368 133.0652 144.1834 192.3803 207.1020 246.4524 273.4057 275.3907 299.6312 316.4394 344.8219 358.0543 375.9769 401.6803 407.7023 410.0501 432.9711 469.7711 496.5953 510.6828 520.9785 601.8562 613.8653 615.8393 632.0425 676.0390 692.0290 711.0164 717.5082 756.3436 760.9352 785.9500 817.0825 820.7209 845.8890 854.5339 875.1202 902.1899 918.9634 956.1210 956.9815 975.5215 977.9409 981.9885 983.8619 987.3792 1000.1287 1006.5109 1031.6324 1046.7106 1050.0248 1063.0382 1073.5587 1086.6311 1089.1861 1116.5428 1135.3379 1151.3220 1169.9848 1173.6491 1190.6049 1199.9596 1204.2956 1219.3739 1233.9693 1242.5830 1275.8318 1298.0517 1301.5991 1304.8066 1326.1620 1343.1083 1353.1214 1358.4517 1358.9000 1374.5340 1382.4985 1386.3408 1395.8362 1397.0240 1437.8399 1445.7561 1456.0108 1458.3885 1463.3163 1469.5083 1470.8726 1473.6171 1482.2517 1495.4258 1573.7697 1579.4727 1607.0584 1617.6358 2870.2790 2879.0092 2907.0506 2911.0741 2916.0097 2974.0616 3032.5068 3040.5208 3055.0540 3061.2840 3077.5539 3083.9808 3093.3371 3116.6136 3120.2443 3121.8914 3128.3959 3142.6765 3148.5556 3150.5374 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