Gaussian 09 GINC-KIMIK2034 CBGUSER 000209333 EM64L-G09RevD.01 12-Nov-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 270.22009999999983 0 1 AuxInfo=1/0/N:9,10,6,7,22,20,21,4,5,18,19,11,12,14,15,3,16,8,13,17,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:49ONCCCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;;s11s13;s12s13;s1s13;s1;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25100.inp" -scrdir="/scratch/" chk=000209333.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 000209333 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R50 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 16 17 3 6 7 4 23 24 5 25 26 8 27 28 9 29 30 10 31 32 11 12 33 34 35 36 37 38 14 39 15 40 14 15 16 41 42 43 44 18 19 20 45 21 46 22 47 22 48 49 1.4624 1.3762 1.5002 1.5012 1.502 1.5384 1.1103 1.1128 1.5354 1.108 1.1093 1.5043 1.1087 1.1093 1.5298 1.1138 1.1111 1.5295 1.1143 1.1111 1.4044 1.403 1.0942 1.099 1.0956 1.0942 1.0991 1.0957 1.3954 1.0887 1.3962 1.0884 1.4028 1.4013 1.503 1.0884 1.092 1.1064 1.1049 1.3997 1.412 1.4008 1.0831 1.3898 1.0867 1.3949 1.09 1.4043 1.0901 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 16 3 3 6 2 2 2 4 4 23 3 3 3 5 5 25 4 4 4 8 8 27 2 2 2 9 9 29 2 2 2 10 10 31 5 5 11 6 6 6 33 33 34 7 7 7 36 36 37 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 1 1 1 13 13 43 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 6 7 7 4 23 24 23 24 24 5 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 14 39 39 15 40 40 15 16 16 13 41 41 13 42 42 13 43 44 43 44 44 18 19 19 20 45 45 21 46 46 22 47 47 22 48 48 21 49 49 117.8373 111.3202 111.0173 111.2114 108.9418 113.0527 108.6422 110.4935 109.1989 106.4164 111.1795 110.3695 109.4688 110.1074 110.3828 105.1661 110.6689 110.0561 110.0382 110.5474 110.1767 105.2224 110.0342 108.1044 112.8631 108.9191 110.2195 106.5529 109.9549 108.2053 112.8654 108.9091 110.2249 106.538 120.1799 120.4369 119.382 111.0957 110.6577 112.0413 107.9938 108.0226 106.8377 111.0963 110.6899 112.0529 107.964 108.0235 106.8191 120.396 119.8504 119.752 120.3113 120.0557 119.6329 119.7915 119.4757 120.7252 119.9979 119.6309 120.3712 120.1178 120.4601 119.4179 105.0999 108.4201 108.1856 111.4689 112.7584 110.621 125.6458 112.4452 121.9088 118.1798 121.9502 119.87 118.4855 119.4867 122.0275 120.8954 119.196 119.9086 120.5997 119.722 119.6782 119.9307 120.2462 119.8231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 17 17 17 16 16 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 27 27 28 28 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 5 5 12 12 5 5 11 11 8 8 39 39 8 8 40 40 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 19 19 1 1 18 18 17 17 45 45 17 17 46 46 18 18 47 47 19 19 48 48 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 17 17 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 43 44 18 19 4 23 24 4 23 24 9 29 30 9 29 30 10 31 32 10 31 32 5 25 26 5 25 26 5 25 26 8 27 28 8 27 28 8 27 28 11 12 11 12 11 12 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 39 14 39 15 40 15 40 13 41 13 41 13 42 13 42 11 41 11 41 12 42 12 42 1 43 44 1 43 44 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 21 49 21 49 20 49 20 49 -178.9907 -59.6884 60.3199 0.9817 -179.1743 -158.0185 78.7299 -39.1563 77.508 -45.7436 -163.6298 74.2448 -166.919 -49.3283 -161.3911 -42.5549 75.0358 -160.5802 -41.7416 75.8973 74.8847 -166.2766 -48.6377 175.1556 -62.3554 52.9375 -60.0776 62.4114 177.7043 56.6421 179.1311 -65.576 178.2567 55.7723 -59.7385 55.6164 -66.868 177.6212 -60.0565 177.4592 61.9483 82.8318 -96.7629 -154.9709 25.4344 -39.0918 141.3135 170.7922 50.8382 -68.2803 52.4566 -67.4974 173.3841 -64.1069 175.9391 56.8206 170.6216 50.6833 -68.4411 52.2159 -67.7224 173.1532 -64.3267 175.735 56.6106 -179.7233 -0.1776 -0.1243 179.4214 -179.8831 0.2447 0.519 -179.3532 -0.4124 179.5219 -179.9585 -0.0243 -0.376 -179.6262 179.4967 0.2465 0.5564 -179.3773 -178.4456 1.6207 -0.1635 179.0945 178.8258 -1.9161 -151.0033 91.7515 -33.3746 30.0042 -87.241 147.6329 179.7801 -0.2267 -0.05 179.9432 -179.7982 0.3689 0.0524 -179.7804 0.001 -179.9996 -179.9923 0.0071 -0.0057 -179.9744 179.8227 -0.1461 0.0442 -179.9973 -179.9552 0.0033 -0.0417 179.9996 179.927 -0.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 294 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 12999 LenP2D= 39819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.38D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00173 0.00256 0.00293 0.00369 0.00479 0.00506 0.00563 0.00723 0.00938 0.01481 0.01575 0.01764 0.01975 0.02013 0.02031 0.02053 0.02074 0.02081 0.02088 0.02089 0.02098 0.02104 0.02109 0.02113 0.02114 0.02124 0.02128 0.02157 0.02179 0.03517 0.04100 0.04372 0.04574 0.04670 0.04788 0.05343 0.05386 0.05400 0.05438 0.05485 0.05508 0.05595 0.05658 0.06419 0.07295 0.08314 0.09131 0.09379 0.09394 0.09488 0.11565 0.12062 0.12813 0.12841 0.12882 0.12920 0.13931 0.15490 0.15910 0.15925 0.15996 0.15999 0.16000 0.16000 0.16001 0.16007 0.16009 0.16014 0.16029 0.16057 0.16101 0.16323 0.19355 0.19828 0.21239 0.21982 0.22000 0.22005 0.22104 0.22278 0.22918 0.23098 0.23577 0.24213 0.24680 0.24894 0.24999 0.25693 0.26511 0.27850 0.28961 0.29509 0.29561 0.29762 0.31557 0.32050 0.32210 0.32234 0.32360 0.32465 0.32492 0.32660 0.32685 0.32707 0.32736 0.32973 0.33027 0.33143 0.33590 0.33732 0.33800 0.34145 0.34181 0.34339 0.34469 0.34595 0.34789 0.34834 0.34909 0.34976 0.34998 0.35030 0.35141 0.35253 0.35486 0.36125 0.38160 0.41029 0.41594 0.41743 0.41901 0.44843 0.45157 0.45526 0.45652 0.45873 0.45991 0.46692 0.48539 0.53067 RFO step: Lambda=-1.21288724D-08. 1 2 3 0.00156707 0.00000100 0.00000000 0.00000056 0.00000002 0.00000002 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 R50 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D112 D113 D114 D115 D116 D117 D118 D119 2.78206 2.65566 2.80826 2.81210 2.81269 2.91745 2.12002 2.09096 2.93755 2.09253 2.08994 2.87424 2.09425 2.09503 2.91188 2.08849 2.11749 2.91165 2.08903 2.11836 2.68042 2.68098 2.09065 2.08590 2.08888 2.09054 2.08586 2.08854 2.66726 2.07345 2.66730 2.07370 2.67648 2.67496 2.86466 2.07433 2.06775 2.10146 2.09668 2.67938 2.67922 2.67412 2.06729 2.66111 2.06827 2.66732 2.07119 2.67864 2.07073 2.06916 2.05091 1.96902 1.96165 1.96734 1.97070 1.94659 1.89000 1.90843 1.88990 1.85356 1.95502 1.92759 1.89902 1.90168 1.92141 1.85662 1.96348 1.89842 1.89641 1.91875 1.92082 1.86302 1.97012 1.88157 1.94397 1.89058 1.91697 1.85594 1.97300 1.88076 1.94260 1.89142 1.91639 1.85478 2.11163 2.11291 2.05793 1.92909 1.91913 1.95465 1.89943 1.87763 1.88226 1.92791 1.91998 1.95532 1.89868 1.87723 1.88303 2.11206 2.08409 2.08701 2.11778 2.08079 2.08461 2.07312 2.08932 2.11994 2.10546 2.08635 2.09138 2.09996 2.10521 2.07792 1.89730 1.89642 1.91989 1.93315 1.92997 1.88691 2.17369 2.01051 2.09898 2.08109 2.11772 2.08437 2.09030 2.07070 2.12219 2.11023 2.07870 2.09426 2.10414 2.08360 2.09544 2.08163 2.10085 2.10071 -3.08286 -0.97765 1.08479 -0.03848 3.10738 -2.64966 1.47632 -0.55710 1.38562 -0.77159 -2.80501 1.32731 -2.86850 -0.83873 -2.71091 -0.62354 1.40623 -2.70808 -0.61844 1.40871 1.32632 -2.86723 -0.84008 -3.10467 -0.98153 1.05022 -0.92654 1.19661 -3.05483 1.08590 -3.07414 -1.04240 -3.13830 1.01482 -1.00702 1.00693 -1.12313 3.13822 -1.02286 3.13025 1.10842 1.48424 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0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00038 -0.00035 -0.00038 0.00016 0.00009 0.00012 0.00020 0.00016 0.00009 0.00017 0.00013 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00005 -0.00006 -0.00009 -0.00009 -0.00009 0.00025 0.00028 0.00023 0.00018 0.00020 0.00015 0.00021 0.00024 0.00019 0.00013 0.00013 0.00012 0.00016 0.00015 0.00014 0.00013 0.00013 0.00012 0.00056 0.00057 0.00057 0.00059 0.00053 0.00055 -0.00021 -0.00021 -0.00021 -0.00018 -0.00019 -0.00019 -0.00020 -0.00020 -0.00020 -0.00020 -0.00019 -0.00020 -0.00018 -0.00017 -0.00018 -0.00021 -0.00020 -0.00021 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00068 -0.00072 -0.00071 -0.00066 -0.00071 -0.00070 -0.00006 -0.00006 0.00001 0.00001 0.00007 0.00006 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00011 -0.00001 -0.00008 -0.00015 -0.00005 0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00024 0.00009 0.00012 -0.00004 0.00004 0.00007 -0.00008 0.00002 -0.00002 0.00004 -0.00009 0.00004 0.00006 -0.00001 -0.00006 0.00003 -0.00001 -0.00002 0.00006 0.00000 -0.00006 0.00006 -0.00001 0.00012 -0.00002 -0.00011 -0.00004 0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00008 -0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00011 0.00006 -0.00005 -0.00008 -0.00005 0.00000 -0.00004 -0.00001 0.00005 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00002 0.00000 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00055 -0.00054 -0.00054 0.00035 0.00029 0.00072 0.00082 0.00078 0.00027 0.00036 0.00032 -0.00063 -0.00063 -0.00061 -0.00019 -0.00019 -0.00017 0.00037 0.00040 0.00038 -0.00014 -0.00012 -0.00014 0.00045 0.00049 0.00040 0.00042 0.00046 0.00037 0.00037 0.00041 0.00032 0.00046 0.00037 0.00046 0.00050 0.00041 0.00050 0.00053 0.00045 0.00054 0.00150 0.00143 0.00155 0.00148 0.00151 0.00144 -0.00068 -0.00065 -0.00065 -0.00069 -0.00066 -0.00067 -0.00057 -0.00054 -0.00055 -0.00053 -0.00056 -0.00046 -0.00053 -0.00056 -0.00046 -0.00051 -0.00054 -0.00044 -0.00007 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 0.00000 0.00001 0.00004 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00005 -0.00001 -0.00004 -0.00005 -0.00008 0.00001 0.00005 0.00005 0.00009 -0.00116 -0.00126 -0.00118 -0.00120 -0.00130 -0.00122 -0.00005 -0.00003 0.00002 0.00003 0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 2.78196 2.65565 2.80818 2.81194 2.81264 2.91749 2.11998 2.09097 2.93756 2.09254 2.08994 2.87422 2.09426 2.09503 2.91190 2.08850 2.11751 2.91167 2.08905 2.11833 2.68041 2.68099 2.09064 2.08592 2.08888 2.09053 2.08587 2.08855 2.66728 2.07344 2.66732 2.07369 2.67646 2.67497 2.86477 2.07433 2.06774 2.10147 2.09668 2.67936 2.67925 2.67414 2.06728 2.66114 2.06825 2.66732 2.07119 2.67864 2.07073 2.06916 2.05099 1.96927 1.96173 1.96746 1.97066 1.94663 1.89007 1.90835 1.88993 1.85354 1.95507 1.92750 1.89907 1.90174 1.92140 1.85656 1.96351 1.89841 1.89639 1.91881 1.92081 1.86296 1.97017 1.88156 1.94409 1.89057 1.91685 1.85590 1.97302 1.88073 1.94262 1.89145 1.91636 1.85477 2.11163 2.11292 2.05792 1.92909 1.91913 1.95467 1.89941 1.87764 1.88226 1.92799 1.91996 1.95530 1.89868 1.87726 1.88297 2.11207 2.08409 2.08701 2.11778 2.08080 2.08460 2.07311 2.08928 2.12000 2.10546 2.08633 2.09139 2.09997 2.10521 2.07791 1.89741 1.89648 1.91984 1.93307 1.92993 1.88690 2.17364 2.01051 2.09902 2.08107 2.11770 2.08441 2.09026 2.07072 2.12220 2.11022 2.07875 2.09421 2.10414 2.08361 2.09543 2.08165 2.10081 2.10072 -3.08342 -0.97820 1.08425 -0.03814 3.10767 -2.64893 1.47714 -0.55632 1.38589 -0.77122 -2.80469 1.32668 -2.86913 -0.83934 -2.71111 -0.62373 1.40606 -2.70771 -0.61804 1.40908 1.32617 -2.86734 -0.84022 -3.10422 -0.98104 1.05062 -0.92612 1.19707 -3.05446 1.08627 -3.07373 -1.04208 -3.13785 1.01518 -1.00656 1.00743 -1.12272 3.13872 -1.02233 3.13070 1.10896 1.48575 -1.61428 -2.67888 0.50428 -0.63166 2.55150 3.11243 1.01502 -1.07741 1.03025 -1.06716 3.12359 -0.98985 -3.08726 1.10349 3.11062 1.01428 -1.08003 1.02711 -1.06923 3.11965 -0.99187 -3.08821 1.10067 -3.09966 0.03592 0.00164 3.13722 3.10717 -0.03840 0.00590 -3.13967 -0.00998 3.13222 3.13763 -0.00336 -0.00516 -3.13165 3.14041 0.01392 0.01063 -3.13158 -3.08873 0.05225 -0.00315 3.12357 3.09543 -0.06103 -2.64752 1.55318 -0.53820 0.53747 -1.54502 2.64679 -3.14015 -0.00222 -0.00298 3.13496 3.14019 0.00023 0.00262 -3.13734 0.00093 -3.14152 -3.13708 0.00365 -0.00019 -3.14158 3.13973 -0.00166 0.00147 3.14159 -3.13926 0.00087 -0.00184 3.14122 3.13955 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.007309 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.309029e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 16 17 3 6 7 4 23 24 5 25 26 8 27 28 9 29 30 10 31 32 11 12 33 34 35 36 37 38 14 39 15 40 14 15 16 41 42 43 44 18 19 20 45 21 46 22 47 22 48 49 1.4722 1.4053 1.4861 1.4881 1.4884 1.5438 1.1219 1.1065 1.5545 1.1073 1.1059 1.521 1.1082 1.1086 1.5409 1.1052 1.1205 1.5408 1.1055 1.121 1.4184 1.4187 1.1063 1.1038 1.1054 1.1063 1.1038 1.1052 1.4115 1.0972 1.4115 1.0974 1.4163 1.4155 1.5159 1.0977 1.0942 1.112 1.1095 1.4179 1.4178 1.4151 1.094 1.4082 1.0945 1.4115 1.096 1.4175 1.0958 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 A86 A87 A88 16 3 3 6 2 2 2 4 4 23 3 3 3 5 5 25 4 4 4 8 8 27 2 2 2 9 9 29 2 2 2 10 10 31 5 5 11 6 6 6 33 33 34 7 7 7 36 36 37 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 1 1 1 13 13 43 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 6 7 7 4 23 24 23 24 24 5 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 14 39 39 15 40 40 15 16 16 13 41 41 13 42 42 13 43 44 43 44 44 18 19 19 20 45 45 21 46 46 22 47 47 22 48 48 21 49 49 117.5084 112.8168 112.394 112.7201 112.9126 111.5316 108.289 109.3448 108.2835 106.2012 112.0147 110.4425 108.806 108.958 110.0884 106.3763 112.4989 108.7714 108.6565 109.9362 110.0548 106.7434 112.8793 107.8057 111.3815 108.3224 109.834 106.3374 113.0446 107.7595 111.3031 108.3706 109.8008 106.2712 120.9875 121.0606 117.9106 110.5284 109.9579 111.9934 108.8293 107.58 107.8458 110.4614 110.0069 112.0317 108.7865 107.5576 107.8896 121.0124 119.4096 119.5771 121.3399 119.2202 119.4395 118.7811 119.7095 121.4638 120.6337 119.5392 119.827 120.3189 120.6195 119.056 108.7071 108.6568 110.0019 110.7614 110.5794 108.1118 124.5431 115.194 120.2624 119.2377 121.3363 119.4256 119.7653 118.6422 121.5924 120.9071 119.1008 119.992 120.5585 119.3815 120.06 119.2686 120.3696 120.3618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 D118 17 17 17 16 16 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 27 27 28 28 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 5 5 12 12 5 5 11 11 8 8 39 39 8 8 40 40 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 19 19 1 1 18 18 17 17 45 45 17 17 46 46 18 18 47 47 19 19 48 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 16 17 17 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 43 44 18 19 4 23 24 4 23 24 9 29 30 9 29 30 10 31 32 10 31 32 5 25 26 5 25 26 5 25 26 8 27 28 8 27 28 8 27 28 11 12 11 12 11 12 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 39 14 39 15 40 15 40 13 41 13 41 13 42 13 42 11 41 11 41 12 42 12 42 1 43 44 1 43 44 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 21 49 21 49 20 49 20 -176.6351 -56.0154 62.1539 -2.205 178.04 -151.8142 84.5871 -31.9194 79.3901 -44.2086 -160.7152 76.0493 -164.3529 -48.0555 -155.3239 -35.7262 80.5712 -155.1616 -35.4339 80.7131 75.9923 -164.2801 -48.1331 -177.8846 -56.2375 60.173 -53.0866 68.5606 -175.029 62.2175 -176.1354 -59.725 -179.8114 58.1447 -57.6978 57.6931 -64.3508 179.8067 -58.6058 179.3503 63.5078 85.0409 -92.5735 -153.5773 28.8083 -36.2779 146.1077 178.3678 58.1934 -61.6938 59.0685 -61.1058 179.0069 -56.6815 -176.8559 63.2569 178.2557 58.1459 -61.8546 58.8796 -61.2301 178.7693 -56.8004 -176.9102 63.0892 -177.5936 2.0623 0.0939 179.7498 178.0238 -2.2041 0.338 -179.8898 -0.5726 179.4607 179.7721 -0.1947 -0.2959 -179.428 179.9325 0.8004 0.6096 -179.4237 -176.9682 2.9985 -0.1811 178.9645 177.3525 -3.502 -151.6255 89.0626 -30.7694 30.8635 -88.4485 151.7196 -179.915 -0.1253 -0.1717 179.618 179.9162 0.0099 0.1499 -179.7565 0.0541 -179.9956 -179.7397 0.2106 -0.0091 -179.9992 179.8943 -0.0957 0.0844 180.0003 -179.8654 0.0506 -0.1072 179.9769 179.8828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 270.22009999999983 AuxInfo=1/0/N:9,10,6,7,22,20,21,4,5,18,19,11,12,14,15,3,16,8,13,17,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:49ONCCCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;;s11s13;s12s13;s1s13;s1;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.193042 0.000000 8.447097 1.500206 0.000000 6.947131 2.472959 1.538375 0.000000 6.372931 3.843028 2.535940 1.535445 0.000000 10.642404 1.501174 2.478256 3.784913 4.968062 0.000000 9.164821 1.502041 2.474488 3.105387 4.498696 2.478162 0.000000 4.914263 4.972575 3.866665 2.500250 1.504347 6.237372 5.452311 0.000000 10.980181 2.483373 3.088093 4.212006 5.216216 1.529766 3.799875 6.448949 0.000000 9.803184 2.482682 3.793417 4.242954 5.741033 3.092991 1.529529 6.520665 4.256530 0.000000 4.729140 5.601620 4.652965 3.267719 2.521862 6.808827 6.250707 1.404448 6.754283 7.130515 0.000000 4.062139 5.785539 4.724651 3.396702 2.523834 7.131615 5.944427 1.402968 7.557219 7.013070 2.423688 0.000000 2.354262 7.442509 6.553266 5.060752 4.311730 8.804685 7.715577 2.807387 8.971172 8.511030 2.423306 2.424111 0.000000 3.623200 6.826875 5.963562 4.505606 3.806346 8.095650 7.339441 2.429554 8.058290 8.104554 1.395385 2.798880 1.402834 0.000000 2.694097 6.982264 6.021847 4.602593 3.807456 8.372287 7.084697 2.427904 8.745347 8.006850 2.796750 1.396152 1.401310 2.425904 0.000000 1.462372 8.856704 8.030573 6.521682 5.814400 10.237868 9.067029 4.310095 10.384823 9.759993 3.794643 3.805678 1.502965 2.510329 2.524815 0.000000 1.376203 10.510216 9.805921 8.303344 7.748695 11.970382 10.427040 6.286710 12.311908 10.991378 6.038152 5.416019 3.653827 4.843768 4.040906 2.431463 0.000000 2.469495 11.502372 10.773264 9.252631 8.626612 12.932272 11.536128 7.128272 13.145622 12.084308 6.659844 6.411926 4.344130 5.337681 5.023585 2.879090 1.399735 0.000000 2.317657 10.932152 10.304315 8.847159 8.404851 12.421074 10.656927 7.022621 12.913947 11.164998 6.984542 5.986533 4.653601 5.919854 4.700863 3.674335 1.412007 2.458126 0.000000 3.706124 12.794738 12.103346 10.583459 9.989264 14.241107 12.756593 8.496835 14.488090 13.248839 8.054538 7.720615 5.729499 6.732055 6.327595 4.277134 2.402782 1.400794 2.807820 0.000000 3.602662 12.282929 11.684637 10.226922 9.792114 13.775938 11.970138 8.400997 14.271865 12.419806 8.312929 7.367812 5.956869 7.188315 6.070381 4.834703 2.407759 2.814919 1.389826 2.423372 0.000000 4.148199 13.156685 12.522628 11.026088 10.515323 14.635150 12.960768 9.061859 15.013850 13.409120 8.789501 8.139657 6.414491 7.543337 6.774355 5.082666 2.778303 2.432011 2.427091 1.394922 1.404320 0.000000 8.688071 2.188153 1.110342 2.189859 2.793845 2.931775 2.670117 4.175068 3.789418 4.166299 5.197425 4.793319 6.892360 6.478226 6.160051 8.376672 10.042684 11.076095 10.453893 12.386385 11.832053 12.735498 0.000000 8.954075 2.134550 1.112821 2.175064 2.747108 2.559083 3.413069 4.154232 2.635932 4.608223 4.755948 5.205076 6.889652 6.134935 6.490782 8.374450 10.324294 11.196079 10.938736 12.559546 12.324608 13.079788 1.780348 0.000000 6.537304 2.745496 2.186544 1.108037 2.180621 4.207377 2.806055 2.720140 4.908744 3.869636 3.624549 3.192617 4.943107 4.647716 4.322895 6.338484 7.858606 8.916809 8.249771 10.193202 9.614741 10.510380 2.551280 3.100099 0.000000 6.933208 2.656084 2.175903 1.109260 2.185056 3.912664 3.466745 2.759958 4.053190 4.278467 3.035660 3.837583 5.000022 4.224685 4.836776 6.392157 8.259326 9.113892 8.891689 10.448406 10.249047 10.964293 3.102356 2.541756 1.761055 0.000000 6.709405 4.161369 2.751343 2.180482 1.108727 5.201103 4.629704 2.159433 5.638962 6.019998 3.404929 2.656082 4.815809 4.563227 4.033844 6.291928 8.068507 9.018442 8.617947 10.349838 9.998789 10.794108 2.546881 3.040332 2.567147 3.103054 0.000000 7.029319 4.130644 2.782896 2.180663 1.109273 5.008743 5.075314 2.155155 4.957201 6.299868 2.705451 3.355807 4.807629 4.063842 4.522012 6.277723 8.391915 9.144120 9.169573 10.531851 10.544590 11.168469 3.146948 2.528455 3.099865 2.539033 1.762275 0.000000 11.253965 2.129172 3.417830 4.590191 5.900249 1.113848 2.571628 7.083287 2.164667 2.639931 7.630289 7.911257 9.534481 8.856822 9.104047 10.926817 12.548614 13.539293 12.928279 14.813918 14.256539 15.150990 3.823701 3.642337 4.829641 4.633319 6.145145 6.028659 0.000000 11.092032 2.187281 2.697844 4.193317 5.171462 1.111109 2.898415 6.558429 2.179373 3.755537 7.279718 7.374607 9.244522 8.607268 8.690207 10.713827 12.437379 13.433452 12.858262 14.748545 14.224752 15.119093 2.741224 2.708255 4.616589 4.560027 5.181407 5.185359 1.783371 0.000000 8.153855 2.131543 2.563787 2.663947 3.977933 3.418311 1.114258 4.727743 4.606549 2.164634 5.608299 5.041911 6.828961 6.596164 6.126220 8.146326 9.400201 10.546733 9.584421 11.746021 10.894159 11.909731 2.685318 3.648668 2.016291 3.143702 4.086826 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3.529798 2.761145 7.069716 5.691530 2.176445 7.742764 6.754908 3.427089 1.097352 3.441839 3.907398 2.172330 4.727836 6.177212 7.234099 6.664613 8.525242 8.046627 8.892235 4.514258 5.318647 3.134046 4.199827 2.479711 3.722679 7.784791 7.216154 4.721400 6.131659 8.775031 7.890688 7.333133 6.987085 6.619144 7.731237 4.338157 0.000000 4.063221 7.704148 6.799596 5.393608 4.730992 8.809992 8.394925 3.451458 8.595224 9.096513 2.173666 3.907697 2.181162 1.097690 3.434925 2.738573 5.097059 5.262888 6.356807 6.625614 7.513966 7.639852 7.369032 6.826637 5.639151 4.940830 5.558284 4.819842 9.628963 9.308953 7.772363 9.246068 9.596247 8.337266 7.920975 9.719368 8.457364 9.850236 2.494219 5.005032 0.000000 2.480539 7.794887 6.874746 5.481088 4.740809 9.204367 7.766182 3.458753 9.710598 8.564766 3.911359 2.182390 2.169213 3.426528 1.094206 2.759633 3.719707 4.828771 4.227295 6.062121 5.594712 6.393699 6.903545 7.443750 5.040048 5.775112 4.794179 5.542152 9.878642 9.502956 6.756563 8.359273 10.788989 9.663951 9.273040 8.734947 8.191164 9.591399 5.008527 2.508220 4.336361 0.000000 2.109853 9.761928 8.753864 7.285188 6.357222 11.044810 10.103725 4.859497 11.148399 10.866644 4.319287 4.332312 2.174804 3.061936 3.080271 1.112045 2.707627 2.788966 4.025496 4.134974 5.043861 5.098338 9.010521 9.004387 7.201588 7.206891 6.745740 6.724387 11.833379 11.418044 9.233803 10.826041 12.195785 10.993510 10.517699 11.236879 10.317521 11.794298 5.144646 5.165845 3.174374 3.194746 0.000000 2.125051 9.305981 8.500098 6.976493 6.375272 10.583398 9.682747 4.884142 10.575693 10.237867 4.077588 4.596732 2.170584 2.682773 3.426430 1.109515 2.771388 2.861827 4.094782 4.219025 5.127314 5.188255 8.956574 8.763220 6.864114 6.657639 6.992987 6.765165 11.292936 11.118255 8.880140 10.540709 11.632204 10.253083 10.027240 10.651053 9.541842 11.124321 4.770317 5.551384 2.468004 3.752172 1.798553 0.000000 2.792577 11.569898 10.708706 9.190175 8.450248 12.873164 11.865664 6.932575 12.904775 12.431564 6.237444 6.406492 4.089583 4.845578 5.063036 2.590247 2.195547 1.093964 3.458049 2.172628 3.925263 3.442622 11.064016 10.983777 9.024624 8.961134 8.921848 8.832105 13.588535 13.359913 10.995465 12.674449 13.959937 12.606703 12.329152 12.758395 11.753913 13.360987 6.947731 7.219466 4.584306 4.972163 2.310222 2.358981 0.000000 2.559605 10.775621 10.169625 8.726684 8.335727 12.249330 10.509539 7.009112 12.759471 10.883956 7.092784 5.869039 4.798181 6.119235 4.646548 4.028302 2.166935 3.440130 1.094479 3.917808 2.189919 3.454990 10.309510 10.846081 8.069718 8.801226 8.490551 9.171552 12.733311 12.722860 9.473571 11.198304 13.864851 12.488155 12.471598 10.836517 10.323554 11.948934 8.107747 6.120910 6.557624 3.828102 4.466594 4.521516 4.351203 0.000000 4.661138 13.883744 13.080600 11.550266 10.854719 15.224674 14.071067 9.333873 15.295078 14.540584 8.704299 8.672745 6.473518 7.314337 7.277548 4.958900 3.433763 2.170797 3.919584 1.096027 3.436962 2.177202 13.410110 13.411777 11.288695 11.331129 11.268561 11.286727 15.888931 15.735525 13.159149 14.879624 16.360004 14.951714 14.760130 14.772883 13.832373 15.499565 9.423646 9.374333 7.033105 6.951939 4.657726 4.737562 2.485599 5.013763 0.000000 4.550424 13.260964 12.675036 11.216453 10.796899 14.732793 12.980216 9.421001 15.203558 13.273054 9.364230 8.314521 6.969662 8.239592 7.023879 5.863235 3.434744 3.927205 2.167468 3.436237 1.095784 2.183125 12.827254 13.330745 10.572774 11.235471 10.961994 11.584646 15.195752 15.230727 11.949180 13.676828 16.309878 14.881959 14.909956 13.179973 12.669874 14.331378 10.335980 8.588857 8.476083 6.215789 6.046124 6.129285 5.021045 2.519286 4.346482 0.000000 5.329421 14.645450 13.956457 12.437383 11.872983 16.070571 14.580615 10.389602 16.341111 14.933567 10.028986 9.471347 7.625593 8.720757 8.073478 6.217544 3.927698 3.450660 3.445823 2.180354 2.185673 1.094952 14.198856 14.460452 11.966693 12.326526 12.159268 12.492266 16.626229 16.588788 13.594437 15.343190 17.437129 15.986893 15.929805 14.982811 14.256144 15.952744 10.887212 9.959235 8.671033 7.458715 6.124192 6.217297 4.343895 4.363175 2.512950 2.519815 0.000000 0.7053624 0.0674024 0.0641476 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= 250 250 250 250 251 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 12823 LenP2D= 39238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.03D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 250 250 250 250 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -906.605877485438 -906.751488189526 -0.145610704089 -907.005235423791 -0.253747234265 -907.003198731916 0.002036691875 -907.026690730316 -0.023491998400 -907.027882356937 -0.001191626621 -907.027922941227 -0.000040584289 -907.027934685125 -0.000011743898 -907.027950642361 -0.000015957236 -907.027950584657 0.000000057704 -907.027950891709 -0.000000307051 -907.027950940074 -0.000000048365 -907.027950950375 -0.000000010301 -907.027950950670 -0.000000000296 -907.027950950684 -0.000000000014 -907.027950950713 -0.000000000029 -907.027950951 16 9.029733872576e+02 -5.319488497153e+03 1.903819896742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.13987931e-01 3.99013656e-01 -3.09702327e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009875233 0.003193518 -0.000326430 0.008133065 0.001628749 -0.016903594 0.000216138 -0.004450428 0.015243296 0.004263060 0.000858072 0.000647472 0.001195080 0.004599298 -0.003850748 -0.004866320 -0.007502062 0.008078762 -0.008043807 0.003426436 0.007960601 0.008645227 0.006387265 -0.004935130 0.000969318 0.000240489 0.003407076 -0.001436113 -0.002651810 0.002144589 0.003345603 0.001425075 0.003074370 -0.000293263 -0.001428511 -0.002260034 -0.006163726 0.003869616 0.008237031 -0.001744365 0.000913960 0.003958527 -0.006659793 -0.003938744 -0.007971010 -0.000464121 -0.006300282 -0.005233192 0.003329218 -0.009301026 -0.008516839 0.000499524 0.002761838 0.002062452 -0.001600952 0.001325642 0.001461425 -0.007288830 0.005471032 0.005910861 -0.005006247 -0.009352103 -0.005880488 -0.009744464 -0.003737626 -0.000550836 0.000819228 -0.001755620 -0.005184196 -0.002585293 -0.004074297 -0.000650508 -0.000897351 0.002177178 -0.001665728 0.002273445 0.001637299 -0.001988975 -0.000517389 -0.002226989 -0.000048387 0.000963234 -0.001572575 0.002037778 -0.003067595 0.004924964 -0.001098150 0.000292802 0.001002380 -0.004864297 0.005883327 0.000587167 0.001953224 0.003065597 0.001670360 -0.003621109 0.007738562 0.001856850 0.000564895 -0.001607860 -0.003306398 0.001964465 -0.000645309 0.005849457 -0.001962516 -0.000892137 -0.006909727 -0.003757858 -0.003172767 0.001994637 0.001660758 0.005842930 -0.001598487 0.000024509 0.004133948 0.002424574 0.002908503 0.002664000 -0.000831679 -0.004946036 -0.002768448 0.001534822 0.005137414 -0.001071975 -0.000474233 0.000115568 -0.001877381 0.003428840 0.002444797 0.001567618 0.004691634 0.003201020 0.002465306 0.005627140 0.003718818 0.004076409 -0.001315418 -0.001919885 -0.002864024 0.002025834 0.002172211 -0.001147389 -0.003290375 -0.002184289 -0.005830953 -0.001515737 0.000229817 0.016903594 0.004437412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.037784869303 -907.037826763661 -0.000041894358 -907.037826723755 0.000000039906 -907.037826935778 -0.000000212023 -907.037826956927 -0.000000021149 -907.037826962082 -0.000000005155 -907.037826962251 -0.000000000169 -907.037826962228 0.000000000023 -907.037826962 8 9.021842882421e+02 -5.272845547354e+03 1.880906372948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13233 0.85934 0.94338 0.91393 1.03466 1.13007 1.26474 0.25673 0.31362 0.43785 1.15941 0.83088 0.82907 0.76923 0.95070 0.90676 1.14597 0.11416 0.06105 0.33713 1.17435 0.81419 0.73136 0.63396 0.86654 0.85056 0.90568 0.06959 0.11597 0.17709 1.17433 0.81417 0.72849 0.60786 0.85539 0.88010 0.91347 0.06090 0.15060 0.20626 1.17426 0.81416 0.71997 0.69523 0.86466 0.89450 0.91592 0.09138 0.17453 0.21753 1.17436 0.81425 0.73409 0.61371 0.80049 0.92407 0.89619 0.09199 0.14730 0.12554 1.17436 0.81424 0.73348 0.61736 0.94013 0.81593 0.86444 0.18544 0.03253 0.14535 1.17443 0.81395 0.75690 0.40414 0.90144 0.79282 0.87697 -0.14822 0.08217 -0.16457 1.17426 0.81434 0.72754 0.67575 0.91601 0.90536 0.88143 0.21405 0.20249 0.16240 1.17426 0.81434 0.72718 0.67633 0.92047 0.87713 0.90600 0.23251 0.15354 0.19580 1.17439 0.81402 0.74998 0.55584 0.91770 0.80845 0.88691 0.12692 0.23481 0.14114 1.17439 0.81401 0.75047 0.55656 0.91532 0.80204 0.89433 0.07230 0.22817 0.20501 1.17437 0.81395 0.75296 0.42201 0.88326 0.81974 0.88927 -0.14467 0.10660 -0.13800 1.17438 0.81403 0.74882 0.55894 0.91509 0.80564 0.89404 0.09475 0.22347 0.19804 1.17438 0.81399 0.75022 0.56887 0.92595 0.80365 0.88331 0.09873 0.21632 0.15217 1.17437 0.81408 0.74160 0.68240 0.89652 0.78053 0.92468 0.11909 0.10467 0.18919 1.17447 0.81405 0.77855 0.29143 0.76144 0.91513 0.85188 -0.03132 -0.04958 0.11176 1.17432 0.81418 0.74776 0.51872 0.91072 0.89193 0.83490 0.00844 0.20169 0.24386 1.17435 0.81413 0.74996 0.54732 0.92613 0.87540 0.82515 0.08572 0.15865 0.22562 1.17442 0.81412 0.75456 0.53478 0.91306 0.87993 0.80682 0.05859 0.09177 0.19874 1.17443 0.81417 0.75750 0.51300 0.90896 0.88681 0.80413 -0.01878 0.16030 0.19741 1.17439 0.81420 0.75248 0.52675 0.93035 0.86896 0.81252 0.14660 0.06004 0.17042 0.51235 0.30719 0.51762 0.28422 0.51482 0.27734 0.51253 0.25849 0.51316 0.28475 0.51285 0.28668 0.51806 0.27918 0.51288 0.30256 0.51832 0.27524 0.51244 0.30331 0.50960 0.28523 0.50902 0.26213 0.51277 0.27974 0.50962 0.28502 0.50895 0.26145 0.51253 0.28098 0.51635 0.25148 0.51641 0.25232 0.51644 0.25827 0.51325 0.22873 0.51086 0.26792 0.51379 0.26514 0.51728 0.23360 0.51201 0.23887 0.51626 0.26107 0.51601 0.25745 0.51579 0.25681 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 47 48 49 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286657 -0.104361 -0.339297 -0.391557 -0.562149 -0.321986 -0.323250 0.509969 -0.673637 -0.677557 -0.410152 -0.412613 0.420503 -0.427212 -0.387587 -0.427130 0.382186 -0.346511 -0.382418 -0.226802 -0.197932 -0.256703 0.180454 0.198165 0.207843 0.228984 0.202089 0.200478 0.202758 0.184568 0.206442 0.184251 0.205167 0.228845 0.207488 0.205359 0.229607 0.206489 0.232166 0.231264 0.225285 0.258016 0.221217 0.221066 0.249119 0.249117 0.222670 0.226539 0.227405 0.00000 4.06689287e-01 4.77988117e-01 -4.23196551e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0337 1.2149 -0.1076 1.5988 -117.8438 -130.1782 -132.0536 -1.3888 -6.8099 8.9378 8.8481 -3.4863 -5.3618 -1.3888 -6.8099 8.9378 -93.1748 -3.7757 19.2086 -39.2095 3.3340 12.5385 -22.8597 5.2841 7.8673 -21.9111 -18631.7645 -1682.6689 -689.9706 253.6469 -283.6397 215.0730 -56.3664 -132.2226 -92.7586 -3480.3774 -3570.7376 -385.5131 159.5732 -10.4455 52.9476 0 -907.037827 9.635E-9 7.455E-6 6.578328,-2.591978,-3.9863499,-1.0325564,-5.0629938,6.6450017 C01 [X(C20H27N1O1)] 0.4066893 0.4779881 -0.0423197 @ -0.000022954 0.000023557 0.000005188 0.000022002 0.000011540 -0.000014123 0.000014563 -0.000013107 0.000001410 -0.000010819 0.000019901 -0.000008488 -0.000002062 -0.000015045 0.000010127 -0.000030530 -0.000015549 -0.000002322 0.000002534 0.000004704 0.000004982 -0.000002961 -0.000002710 -0.000006064 0.000008526 0.000006783 -0.000004103 -0.000002133 -0.000006742 -0.000013030 0.000007410 0.000002605 0.000000627 0.000010320 0.000002550 -0.000003135 0.000020177 0.000003752 -0.000010703 -0.000008388 0.000004447 -0.000000480 -0.000008245 -0.000006234 0.000005539 -0.000019151 -0.000017761 -0.000001512 0.000013238 0.000004977 0.000012490 0.000010505 0.000002863 -0.000002328 -0.000001289 -0.000015694 -0.000005244 -0.000005575 0.000000122 0.000001595 0.000002703 -0.000000621 -0.000001301 -0.000001109 0.000003064 0.000003317 -0.000006025 -0.000001304 0.000009725 0.000002707 0.000004930 -0.000002394 0.000006724 -0.000009104 0.000001726 -0.000001050 -0.000003775 -0.000000124 0.000000737 0.000002676 -0.000002467 0.000002678 0.000003944 -0.000004991 0.000004170 0.000000643 -0.000003096 0.000002829 0.000001185 0.000004572 -0.000003482 0.000002098 -0.000003202 -0.000004585 -0.000002438 0.000005633 -0.000000548 -0.000001162 0.000001298 -0.000002834 0.000000095 -0.000000354 -0.000002355 0.000001704 -0.000004400 -0.000001581 -0.000001349 0.000005786 0.000000459 0.000002371 0.000004358 0.000002326 0.000001051 0.000002218 0.000000955 -0.000001203 -0.000001024 -0.000001103 -0.000002126 0.000002241 0.000001366 0.000002564 -0.000001348 0.000001021 0.000002341 0.000002214 0.000005745 0.000004068 0.000002185 -0.000001331 -0.000006754 -0.000001053 0.000003371 -0.000000069 -0.000000526 -0.000000208 0.000002637 0.000004226 -0.000002172 -0.000000629 0.000000391 -0.000003463 -0.000000301 0.000003067 -0.000001114 0.000000506 0.000002901 270.22009999999983 AuxInfo=1/0/N:9,10,6,7,22,20,21,4,5,18,19,11,12,14,15,3,16,8,13,17,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:49ONCCCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;;s11s13;s12s13;s1s13;s1;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000209333 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:9,10,6,7,22,20,21,4,5,18,19,11,12,14,15,3,16,8,13,17,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:49ONCCCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;;s11s13;s12s13;s1s13;s1;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26002.inp" -scrdir="/scratch/" chk=000209333-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 000209333 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000193 0.000051 0.092724 0.024730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.936698e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.7170849683 274 636 274 81 81 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 49 49 49 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 0 0 0 270.22009999999983 AuxInfo=1/0/N:9,10,6,7,22,20,21,4,5,18,19,11,12,14,15,3,16,8,13,17,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:49ONCCCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;;s11s13;s12s13;s1s13;s1;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.441939 0.000000 8.657566 1.486067 0.000000 7.140664 2.525529 1.543849 0.000000 6.550086 3.900096 2.568862 1.554483 0.000000 10.845380 1.488097 2.477484 3.800004 5.007618 0.000000 9.509744 1.488411 2.471658 3.200004 4.549989 2.478048 0.000000 5.075069 5.081861 3.926585 2.557205 1.520980 6.305381 5.595172 0.000000 11.134167 2.524247 3.169880 4.256339 5.353516 1.540903 3.811708 6.564838 0.000000 10.066963 2.526815 3.807521 4.316739 5.791347 3.171956 1.540780 6.647480 4.300719 0.000000 4.846714 5.793919 4.739667 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5.133815 2.892941 1.417866 0.000000 2.383552 11.356933 10.692183 9.204885 8.723797 12.809692 11.209337 7.310256 13.212682 11.611723 7.203883 6.269241 4.803050 6.077379 4.934582 3.732163 1.417783 2.458985 0.000000 3.763988 13.111903 12.337745 10.806523 10.155772 14.486914 13.219427 8.641376 14.641066 13.674698 8.127973 7.882346 5.795653 6.769877 6.473729 4.306930 2.443930 1.415084 2.823571 0.000000 3.686737 12.744161 12.097113 10.606653 10.120561 14.197846 12.576462 8.693789 14.586845 12.929985 8.529444 7.662009 6.109788 7.342071 6.313944 4.903249 2.444479 2.831435 1.408201 2.440872 0.000000 4.234798 13.571535 12.867659 11.348197 10.778859 14.993467 13.528287 9.295526 15.264647 13.912744 8.946203 8.384884 6.537336 7.650062 6.985788 5.144614 2.832745 2.458990 2.453968 1.411483 1.417474 0.000000 8.914163 2.165808 1.121866 2.188495 2.757849 2.970758 2.645660 4.188871 3.923663 4.162010 5.226099 4.848025 6.975344 6.530460 6.234241 8.479512 10.312988 11.268881 10.883854 12.635728 12.290644 13.113049 0.000000 9.140846 2.112988 1.106489 2.163240 2.808598 2.519661 3.389475 4.212120 2.729269 4.627038 4.809609 5.290020 6.977871 6.195377 6.579207 8.471423 10.539801 11.335471 11.286900 12.735945 12.687508 13.367029 1.782019 0.000000 6.749622 2.769028 2.191754 1.107316 2.181968 4.220421 2.910292 2.780216 4.914285 3.894109 3.742368 3.217371 5.049588 4.769924 4.375703 6.467709 8.125505 9.138738 8.646182 10.472805 10.043859 10.889606 2.587348 3.089287 0.000000 7.091443 2.772952 2.169659 1.105949 2.195566 3.932563 3.654081 2.804450 4.044076 4.479420 3.143559 3.850534 5.079876 4.325438 4.870685 6.490351 8.458340 9.262270 9.201542 10.637429 10.579726 11.243963 3.096201 2.478311 1.771957 0.000000 6.892558 4.161500 2.786296 2.180209 1.108229 5.235304 4.580747 2.165881 5.813050 5.954273 3.427144 2.695326 4.883357 4.605059 4.089814 6.372278 8.276509 9.159031 8.951456 10.528875 10.345005 11.073689 2.508978 3.149397 2.530445 3.099662 0.000000 7.205722 4.178829 2.781081 2.179013 1.108643 5.023623 5.101006 2.167705 5.113214 6.367225 2.728707 3.405301 4.888660 4.113995 4.593110 6.369860 8.581640 9.258429 9.469690 10.669297 10.846602 11.400917 3.044724 2.564369 3.089961 2.539348 1.779091 0.000000 11.481788 2.107527 3.395663 4.614116 5.933071 1.105180 2.531987 7.165613 2.160211 2.721699 7.793767 7.958421 9.674887 9.029512 9.177424 11.093048 12.835944 13.787322 13.343551 15.121630 14.715499 15.562655 3.810689 3.597413 4.840022 4.709512 6.133161 6.049006 0.000000 11.312365 2.164682 2.677600 4.189722 5.157495 1.120530 2.934702 6.581380 2.191266 3.880879 7.308227 7.438634 9.325524 8.654923 8.769057 10.813879 12.706919 13.619569 13.296677 14.994061 14.697834 15.504251 2.778153 2.598493 4.661505 4.537797 5.187646 5.095799 1.781492 0.000000 8.555500 2.107413 2.521806 2.766008 4.003481 3.396500 1.105470 4.881554 4.618593 2.160946 5.893375 5.134386 7.105635 6.917363 6.287820 8.468694 9.880661 11.003626 10.198181 12.280174 11.564119 12.545960 2.575955 3.601027 2.159672 3.374897 3.966449 4.750962 3.607511 3.783966 0.000000 10.268337 2.164327 2.928485 3.918752 5.070100 2.676617 1.120989 6.238227 4.190051 2.191073 7.257382 6.618125 8.704077 8.414701 7.873555 10.118417 11.609220 12.718455 11.935617 14.011368 13.304685 14.291748 2.703051 3.756845 3.687079 4.537723 4.881959 5.569918 2.638232 2.723540 1.781321 0.000000 12.228573 3.475643 4.139845 5.322572 6.349938 2.189508 4.621818 7.604856 1.106324 5.004804 7.904792 8.716787 10.141974 9.200255 9.912205 11.555773 13.589687 14.343954 14.317301 15.721266 15.691395 16.360653 4.753343 3.621275 5.984849 5.138759 6.750319 6.028707 2.497637 2.513257 5.525422 4.822737 0.000000 10.886685 2.772701 3.595407 4.368718 5.598759 2.180344 3.977455 6.627249 1.103812 4.146474 6.802540 7.716326 8.916997 7.985987 8.784419 10.261274 12.210032 12.960413 12.920435 14.308782 14.267295 14.926080 4.516327 3.307434 4.932994 3.915160 6.202987 5.441035 2.501179 3.106698 4.735938 4.581005 1.797393 0.000000 10.689963 2.831220 2.930122 3.907471 4.754465 2.207267 4.277951 5.970708 1.105386 5.014969 6.204038 7.170491 8.511716 7.523836 8.344082 9.932230 12.055827 12.756636 12.860455 14.149583 14.236939 14.846946 3.707383 2.158241 4.760313 3.677296 5.269970 4.328748 3.098729 2.577162 4.900650 4.675049 1.784536 1.785530 0.000000 10.272972 3.476897 4.614304 5.030081 6.422441 4.141523 2.188500 7.196606 5.364704 1.106264 8.053999 7.386088 9.120987 8.960728 8.371129 10.355716 11.496923 12.670750 11.639471 13.859135 12.925029 13.987387 4.782158 5.525762 4.421885 5.303867 6.461208 7.108703 3.626378 4.701770 2.496133 2.512546 6.021241 5.244974 6.075670 0.000000 9.469957 2.776241 3.975049 4.151622 5.676913 3.598365 2.180845 6.341881 4.421622 1.103789 6.943855 6.753877 8.175825 7.828639 7.667955 9.395242 10.706908 11.766752 11.006408 12.988119 12.303485 13.245111 4.549693 4.761223 3.694244 4.078742 6.016940 6.272143 3.279189 4.488403 2.503495 3.107146 5.226550 4.016518 5.069608 1.796844 0.000000 11.066999 2.836044 4.278048 5.024349 6.512444 2.934215 2.207499 7.472034 3.966641 1.105207 8.161862 7.978411 9.626290 9.204196 9.048151 10.931810 12.343674 13.407071 12.655839 14.657569 13.973487 14.930342 4.666835 4.910904 4.780555 5.101358 6.702552 6.951554 2.147902 3.660678 3.099484 2.576158 4.467367 3.810715 4.859269 1.784086 1.785865 0.000000 5.812805 5.614105 4.592112 3.412065 2.762601 6.566773 6.540416 2.178136 6.306310 7.433722 1.097223 3.428286 3.446111 2.173690 3.914400 4.708581 7.084871 7.521317 8.176138 8.924648 9.474348 9.817289 5.216034 4.433891 4.043939 2.970646 3.764165 2.544721 7.483583 6.977143 6.102837 7.311261 7.276783 6.213583 5.544301 8.199639 6.961477 8.066768 0.000000 4.847668 5.719659 4.683734 3.529798 2.761145 7.069716 5.691530 2.176445 7.742764 6.754908 3.427089 1.097352 3.441840 3.907397 2.172331 4.727836 6.177213 7.234099 6.664613 8.525242 8.046627 8.892235 4.514258 5.318646 3.134046 4.199827 2.479711 3.722678 7.784791 7.216153 4.721399 6.131659 8.775030 7.890688 7.333133 6.987085 6.619144 7.731237 4.338157 0.000000 4.063221 7.704148 6.799596 5.393608 4.730992 8.809992 8.394924 3.451458 8.595224 9.096512 2.173666 3.907697 2.181162 1.097691 3.434925 2.738574 5.097059 5.262889 6.356806 6.625614 7.513965 7.639852 7.369032 6.826637 5.639151 4.940829 5.558284 4.819841 9.628963 9.308953 7.772362 9.246068 9.596247 8.337266 7.920975 9.719367 8.457364 9.850235 2.494219 5.005032 0.000000 2.480539 7.794886 6.874746 5.481087 4.740808 9.204367 7.766182 3.458753 9.710598 8.564765 3.911358 2.182390 2.169213 3.426528 1.094206 2.759632 3.719708 4.828771 4.227296 6.062121 5.594712 6.393700 6.903544 7.443749 5.040047 5.775111 4.794179 5.542152 9.878641 9.502956 6.756562 8.359273 10.788989 9.663951 9.273040 8.734947 8.191164 9.591399 5.008527 2.508220 4.336360 0.000000 2.109853 9.761928 8.753864 7.285187 6.357222 11.044811 10.103725 4.859498 11.148400 10.866644 4.319287 4.332312 2.174803 3.061937 3.080271 1.112045 2.707626 2.788965 4.025495 4.134974 5.043860 5.098338 9.010522 9.004387 7.201588 7.206891 6.745741 6.724387 11.833378 11.418044 9.233802 10.826041 12.195786 10.993510 10.517699 11.236879 10.317521 11.794298 5.144647 5.165845 3.174374 3.194746 0.000000 2.125052 9.305982 8.500099 6.976493 6.375272 10.583398 9.682748 4.884142 10.575693 10.237867 4.077588 4.596733 2.170584 2.682773 3.426430 1.109516 2.771388 2.861827 4.094782 4.219025 5.127314 5.188255 8.956575 8.763221 6.864114 6.657639 6.992988 6.765165 11.292936 11.118256 8.880140 10.540709 11.632204 10.253084 10.027240 10.651053 9.541843 11.124322 4.770318 5.551384 2.468004 3.752173 1.798553 0.000000 2.792578 11.569899 10.708707 9.190175 8.450248 12.873164 11.865664 6.932575 12.904775 12.431564 6.237444 6.406492 4.089584 4.845579 5.063035 2.590247 2.195547 1.093964 3.458049 2.172628 3.925263 3.442623 11.064017 10.983777 9.024625 8.961134 8.921848 8.832106 13.588535 13.359914 10.995464 12.674449 13.959937 12.606703 12.329152 12.758394 11.753914 13.360988 6.947732 7.219466 4.584306 4.972163 2.310222 2.358981 0.000000 2.559605 10.775621 10.169625 8.726683 8.335726 12.249330 10.509539 7.009112 12.759471 10.883955 7.092784 5.869039 4.798181 6.119235 4.646547 4.028301 2.166935 3.440130 1.094479 3.917808 2.189919 3.454990 10.309510 10.846081 8.069718 8.801226 8.490551 9.171552 12.733310 12.722860 9.473570 11.198304 13.864851 12.488156 12.471598 10.836516 10.323554 11.948934 8.107747 6.120911 6.557623 3.828102 4.466593 4.521516 4.351203 0.000000 4.661138 13.883744 13.080600 11.550266 10.854718 15.224674 14.071066 9.333873 15.295078 14.540583 8.704299 8.672745 6.473518 7.314337 7.277547 4.958900 3.433762 2.170797 3.919584 1.096027 3.436962 2.177203 13.410110 13.411776 11.288695 11.331128 11.268561 11.286726 15.888930 15.735524 13.159148 14.879624 16.360004 14.951714 14.760130 14.772882 13.832372 15.499565 9.423646 9.374333 7.033105 6.951939 4.657725 4.737562 2.485598 5.013763 0.000000 4.550424 13.260964 12.675036 11.216452 10.796898 14.732793 12.980215 9.421001 15.203558 13.273054 9.364229 8.314521 6.969662 8.239592 7.023878 5.863234 3.434744 3.927205 2.167468 3.436236 1.095784 2.183125 12.827253 13.330744 10.572774 11.235471 10.961994 11.584646 15.195752 15.230727 11.949179 13.676828 16.309878 14.881959 14.909956 13.179973 12.669874 14.331377 10.335980 8.588857 8.476083 6.215789 6.046123 6.129284 5.021045 2.519286 4.346482 0.000000 5.329421 14.645450 13.956457 12.437382 11.872983 16.070571 14.580615 10.389602 16.341110 14.933567 10.028985 9.471347 7.625593 8.720757 8.073477 6.217543 3.927697 3.450660 3.445823 2.180354 2.185673 1.094952 14.198855 14.460452 11.966692 12.326525 12.159268 12.492265 16.626228 16.588788 13.594436 15.343190 17.437128 15.986893 15.929804 14.982810 14.256144 15.952743 10.887212 9.959235 8.671033 7.458715 6.124191 6.217296 4.343894 4.363175 2.512950 2.519815 0.000000 C20H27NO 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 0 0 0 270.22009999999983 AuxInfo=1/0/N:9,10,6,7,22,20,21,4,5,18,19,11,12,14,15,3,16,8,13,17,2,1/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:49ONCCCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;;s11s13;s12s13;s1s13;s1;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7053625 0.0674024 0.0641476 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= 17391 NPrTT= 87279 LenC2= 12823 LenP2D= 39238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.03D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 250 250 250 250 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -906.637571297529 -906.772477312315 -0.134906014786 -907.013828379646 -0.241351067330 -907.012126639336 0.001701740310 -907.036882255185 -0.024755615849 -907.037719314609 -0.000837059424 -907.037758333590 -0.000039018981 -907.037769981213 -0.000011647623 -907.037780797592 -0.000010816379 -907.037780843967 -0.000000046375 -907.037781046722 -0.000000202755 -907.037781119397 -0.000000072675 -907.037781130566 -0.000000011169 -907.037781130895 -0.000000000329 -907.037781130948 -0.000000000053 -907.037781130954 -0.000000000006 -907.037781131 16 9.021844866446e+02 -5.272845788531e+03 1.880906435787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134402. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.67D+02 9.89D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.30D+02 2.22D+00. 147 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 4.17D-01 7.22D-02. 147 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.15D-04 8.07D-04. 73 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.73D-08 1.44D-05. 3 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.17D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 6.24D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 666 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.684 -16.981 205.261 11.932 28.161 159.258 491.650 -28.614 371.986 33.319 84.530 288.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4049.600S 2017-11-12T10:54:21.000+01:00 -18.78975 -13.97879 -9.96264 -9.95872 -9.91393 -9.91264 -9.91244 -9.91204 -9.91045 -9.90713 -9.90569 -9.90517 -9.90493 -9.90138 -9.90071 -9.89997 -9.89930 -9.89923 -9.89662 -9.88736 -9.87806 -9.87709 -0.96643 -0.82722 -0.78082 -0.76982 -0.72517 -0.69506 -0.68018 -0.67592 -0.67186 -0.66725 -0.64797 -0.62210 -0.58770 -0.55358 -0.55120 -0.54970 -0.53723 -0.52763 -0.50915 -0.49725 -0.48112 -0.44964 -0.43663 -0.42846 -0.42323 -0.42031 -0.40874 -0.40497 -0.40197 -0.39317 -0.38954 -0.38059 -0.37630 -0.37392 -0.36816 -0.36272 -0.35056 -0.33966 -0.33425 -0.33109 -0.32466 -0.31996 -0.31663 -0.31251 -0.30758 -0.30584 -0.30082 -0.29817 -0.29184 -0.29014 -0.27851 -0.27731 -0.27430 -0.27348 -0.22535 -0.22263 -0.21017 -0.19163 -0.15316 -0.03841 -0.03543 -0.03264 -0.02377 0.05447 0.07917 0.08499 0.08754 0.09114 0.09297 0.09814 0.10324 0.10524 0.10935 0.11463 0.12196 0.12665 0.12755 0.13467 0.14115 0.14239 0.14563 0.14974 0.15628 0.15816 0.16454 0.16593 0.16774 0.17023 0.17298 0.17682 0.17998 0.18392 0.18729 0.19033 0.19152 0.19301 0.20171 0.20711 0.20996 0.21435 0.21900 0.22116 0.22962 0.23528 0.23880 0.24849 0.25509 0.25968 0.26173 0.27030 0.27487 0.27970 0.28142 0.28712 0.28895 0.29641 0.30091 0.30934 0.31288 0.32540 0.32823 0.32868 0.33675 0.34584 0.34868 0.35258 0.35464 0.35769 0.36180 0.36823 0.37003 0.37771 0.38293 0.38700 0.38979 0.39393 0.39760 0.40171 0.40389 0.40594 0.41221 0.41388 0.42079 0.42621 0.43212 0.43802 0.44420 0.45078 0.45406 0.45774 0.45923 0.47070 0.47622 0.47755 0.48501 0.49164 0.50314 0.51484 0.52867 0.54227 0.55007 0.58854 0.59141 0.59990 0.60820 0.62039 0.62919 0.63931 0.64301 0.65633 0.66992 0.69851 0.71250 0.72425 0.74659 0.76400 0.78114 0.81603 0.83239 0.85766 0.86188 0.88060 0.89048 0.89318 0.90405 0.90958 0.91867 0.92350 0.94000 0.95103 0.96431 0.97132 0.97688 0.98078 1.00065 1.00501 1.01840 1.03118 1.04651 1.04895 1.05782 1.06191 1.07183 1.08600 1.09358 1.09810 1.09852 1.12214 1.12521 1.13517 1.15256 1.16246 1.17805 1.18409 1.19371 1.21676 1.22759 1.25331 1.28745 1.29224 1.30279 1.33674 1.37276 1.39641 1.40050 1.45357 1.49302 1.49592 1.55063 1.81085 22.28031 22.36196 22.50544 22.52729 22.53164 22.55505 22.56205 22.56564 22.58265 22.60754 22.63252 22.64195 22.65165 22.66161 22.67605 22.68178 22.68646 22.72840 22.77235 22.79506 31.55811 41.56913 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 47 48 49 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286635 -0.104469 -0.339368 -0.391304 -0.562238 -0.321786 -0.323050 0.509939 -0.673762 -0.677526 -0.410045 -0.412597 0.420418 -0.427231 -0.387498 -0.427262 0.382207 -0.346348 -0.382514 -0.226869 -0.197896 -0.256680 0.180411 0.198173 0.207784 0.228914 0.202101 0.200488 0.202710 0.184547 0.206399 0.184193 0.205186 0.228869 0.207510 0.205339 0.229576 0.206472 0.232122 0.231269 0.225305 0.258001 0.221254 0.221087 0.249077 0.249127 0.222686 0.226532 0.227386 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 O N C C C C C C C C C C C C C C C C C C C C -0.286635 -0.104469 0.039216 0.045394 -0.159649 0.065471 0.067543 0.509939 -0.032196 -0.036139 -0.177923 -0.181328 0.420418 -0.201926 -0.129497 0.015078 0.382207 -0.097272 -0.133387 -0.004183 0.028636 -0.029294 0.00000 3.95728695e-01 -4.64941274e-01 1.51787716e-01 3.31684069e+02 -1.69814329e+01 2.05261025e+02 1.19324512e+01 2.81606616e+01 1.59257671e+02 -8.5688 -3.9473 -0.0015 -0.0006 0.0002 2.2520 7.1317 16.6406 20.0545 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7514 16.6324 20.0099 21.3133 39.0372 50.3627 67.5527 76.0200 79.4918 94.6868 108.6584 145.0275 155.5677 187.1936 204.3261 221.4837 228.7205 265.4156 272.4144 289.0634 317.7075 346.5312 356.5493 403.5013 411.5809 419.2378 449.3220 464.2261 472.2227 503.3406 509.9876 545.0333 607.4896 612.5743 636.9332 691.8130 719.9737 735.4841 748.9479 757.4887 775.7011 794.7787 796.2020 810.3753 817.8631 823.2086 843.6938 850.0976 855.3327 887.9565 918.1246 951.6567 959.9201 973.6745 977.6837 981.4057 984.5437 986.0024 1011.9410 1016.1119 1023.0867 1027.3545 1045.0513 1047.3207 1074.0460 1079.4851 1083.3404 1085.6928 1094.4713 1125.1993 1145.3438 1166.9183 1178.4089 1187.1332 1203.7706 1206.2164 1214.1021 1215.2456 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