Gaussian 09 GINC-KIMIK2020 CBGUSER 000180828 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.19019999999983 0 1 AuxInfo=1/0/N:18,9,10,12,11,7,13,14,15,16,6,20,19,21,8,17,22,5,3,4,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,20.1/rA:50OOOO1CCCC3CCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s8;s8;s13;s14;s1s15s16;s12;s1;s2s19;s2;s3s4s21;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25010.inp" -scrdir="/scratch/" chk=000180828.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180828 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 20 20 21 21 21 17 19 20 21 22 50 22 6 8 9 10 7 23 24 11 25 26 13 14 27 28 29 30 31 32 12 33 34 18 35 36 15 37 16 38 17 39 17 40 41 42 43 20 44 45 46 47 22 48 49 1.3802 1.4586 1.4598 1.4208 1.3744 0.9953 1.2061 1.5547 1.5283 1.5454 1.5405 1.5333 1.1067 1.107 1.5346 1.1084 1.1071 1.4065 1.4032 1.094 1.0943 1.0956 1.0948 1.0957 1.0954 1.5353 1.1067 1.1067 1.5272 1.1075 1.1078 1.3917 1.0906 1.3982 1.0916 1.4076 1.0867 1.3987 1.0838 1.0959 1.0958 1.0956 1.5248 1.1083 1.1023 1.1064 1.1066 1.52 1.1136 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 17 20 22 6 6 6 8 8 9 5 5 5 7 7 23 6 6 6 11 11 25 5 5 13 5 5 5 27 27 28 5 5 5 30 30 31 7 7 7 12 12 33 11 11 11 18 18 35 8 8 15 8 8 16 13 13 17 14 14 17 1 1 15 12 12 12 41 41 42 1 1 1 20 20 44 2 2 2 19 19 46 2 2 2 22 22 48 3 3 4 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 19 21 50 8 9 10 9 10 10 7 23 24 23 24 24 11 25 26 25 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 12 33 34 33 34 34 18 35 36 35 36 36 15 37 37 16 38 38 17 39 39 17 40 40 15 16 16 41 42 43 42 43 43 20 44 45 44 45 45 19 46 47 46 47 47 22 48 49 48 49 49 4 21 21 117.9463 114.9045 113.0968 110.8823 108.687 108.8281 107.4897 112.3502 108.5083 113.5016 108.9057 109.5497 109.6751 109.5544 105.3305 111.3736 109.8734 109.9786 109.9663 109.8833 105.6067 122.0612 119.4818 118.4311 111.5493 111.8316 110.9749 107.6672 107.5284 107.0606 111.8705 111.4764 111.0194 108.0356 107.0361 107.168 111.4082 110.0196 110.0033 109.7888 109.7305 105.7346 111.7493 109.8619 109.8159 109.7219 109.7236 105.7948 121.2802 120.3483 118.3713 121.7259 119.7115 118.5623 118.7399 121.63 119.6301 118.2781 119.7975 121.9244 112.8527 125.6053 121.5415 111.5913 111.6088 111.1717 107.3847 107.4183 107.4395 102.9751 109.5528 108.5672 111.3481 113.1204 110.9184 102.8335 108.3057 110.0208 113.4239 111.4766 110.4574 110.9819 102.6764 111.9305 111.4463 110.0709 109.548 120.4057 108.9546 130.624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 19 19 17 17 17 21 21 21 20 20 20 50 50 8 8 8 9 9 9 10 10 10 6 6 9 9 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 14 14 5 5 13 13 7 7 7 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 8 8 37 37 8 8 38 38 13 13 39 39 14 14 40 40 1 1 1 44 44 44 45 45 45 2 2 48 48 49 49 1 1 1 1 1 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 17 17 19 19 19 20 20 20 21 21 21 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 15 16 20 44 45 19 46 47 22 48 49 4 21 7 23 24 7 23 24 7 23 24 13 14 13 14 13 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 25 26 11 25 26 11 25 26 12 33 34 12 33 34 12 33 34 15 37 15 37 16 38 16 38 18 35 36 18 35 36 18 35 36 41 42 43 41 42 43 41 42 43 17 39 17 39 17 40 17 40 1 16 1 16 1 15 1 15 2 46 47 2 46 47 2 46 47 3 4 3 4 3 4 179.8242 -0.4441 -175.9721 -57.4001 63.8642 -172.1348 67.5462 -53.2755 -71.0285 169.7861 52.3817 -0.7252 -179.431 57.6652 -179.8548 -65.1353 175.6088 -61.9112 52.8082 -66.3971 56.0829 170.8023 -136.195 45.6875 105.1353 -72.9822 -14.167 167.7156 61.2423 -59.402 -178.8779 -178.6848 60.6708 -58.805 -56.9542 -177.5985 62.9257 -173.4715 65.435 -53.9705 63.3408 -57.7527 -177.1582 -55.3645 -176.4581 64.1364 -178.9909 -56.8926 58.9435 58.9556 -178.946 -63.11 -56.1929 65.9054 -178.2585 179.8409 -58.1618 57.9287 57.7962 179.7936 -64.1159 -58.0384 63.9589 -179.9506 -178.7834 1.0415 -0.6469 179.178 178.8114 -1.406 0.6256 -179.5918 179.9991 57.9657 -57.9975 57.8683 -64.165 179.8718 -57.9309 -179.9642 64.0726 60.1006 -60.0572 -179.9977 -177.7857 62.0565 -57.8839 -61.9559 177.8863 57.9458 0.2534 -179.7892 -179.5749 0.3826 -0.2082 179.7076 -179.9932 -0.0774 179.9271 0.1831 -0.0312 -179.7751 -179.9153 -0.2055 0.1708 179.8806 120.617 -122.6546 2.7799 3.3073 120.0356 -114.5299 -122.4035 -5.6752 119.7593 -142.0277 39.443 -28.2517 153.219 93.5013 -85.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 13684 LenP2D= 41745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.52D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00195 0.00231 0.00272 0.00299 0.00306 0.00317 0.00404 0.00436 0.00533 0.00749 0.00912 0.01401 0.01456 0.01838 0.01968 0.02045 0.02055 0.02070 0.02088 0.02109 0.02118 0.02129 0.02158 0.03418 0.03438 0.03476 0.03544 0.03801 0.04708 0.04770 0.04777 0.04809 0.04868 0.05211 0.05264 0.05381 0.05401 0.05479 0.05493 0.05556 0.05559 0.05745 0.05887 0.06039 0.06201 0.06330 0.07504 0.08309 0.08407 0.08409 0.08824 0.10924 0.11237 0.11997 0.12124 0.12255 0.12263 0.12484 0.13372 0.13574 0.14752 0.14760 0.15411 0.15563 0.15921 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16017 0.16024 0.16035 0.16104 0.16145 0.16285 0.21812 0.21878 0.21916 0.22000 0.22014 0.22274 0.22829 0.23003 0.23485 0.23830 0.24594 0.24854 0.25079 0.26067 0.27172 0.27359 0.28114 0.28339 0.28955 0.29038 0.29056 0.29456 0.29768 0.30549 0.31877 0.32044 0.32502 0.32812 0.32832 0.32854 0.32880 0.32886 0.32932 0.32943 0.32951 0.32984 0.33006 0.33159 0.33467 0.34137 0.34148 0.34165 0.34167 0.34178 0.34236 0.34274 0.34350 0.34359 0.34620 0.34756 0.35141 0.35478 0.35603 0.37048 0.37864 0.41259 0.41907 0.44249 0.44920 0.45151 0.45548 0.47311 0.48483 0.49232 0.50050 0.94259 RFO step: Lambda=-9.97813552D-08. 1 2 3 0.00139101 0.00000123 0.00000000 0.00000089 0.00000007 0.00000007 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 A89 A90 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 D120 D121 2.65726 2.77762 2.78911 2.72461 2.64971 1.88162 2.35705 2.96393 2.92441 2.94797 2.93108 2.91966 2.09858 2.09691 2.92146 2.09458 2.09503 2.68554 2.68171 2.09150 2.08835 2.08904 2.08988 2.08687 2.08981 2.92108 2.09916 2.09852 2.91790 2.09646 2.09591 2.66261 2.06750 2.66804 2.07216 2.67191 2.06851 2.67820 2.06793 2.09109 2.09125 2.08947 2.86905 2.09437 2.09772 2.09180 2.09868 2.89387 2.08478 2.10301 2.04984 1.99856 1.91501 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-0.00009 -0.00017 -0.00018 -0.00014 -0.00037 -0.00037 -0.00005 -0.00006 0.00029 0.00033 -0.00002 0.00002 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00007 -0.00006 -0.00007 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00006 0.00000 -0.00001 -0.00002 0.00007 -0.00002 0.00007 -0.00002 0.00007 0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00006 -0.00006 -0.00003 -0.00003 0.00047 0.00054 0.00039 0.00051 0.00058 0.00042 0.00042 0.00049 0.00034 0.00092 0.00042 0.00082 0.00033 0.00090 0.00041 2.65721 2.77762 2.78907 2.72463 2.64965 1.88163 2.35704 2.96396 2.92434 2.94779 2.93109 2.91954 2.09862 2.09692 2.92141 2.09460 2.09507 2.68555 2.68170 2.09153 2.08839 2.08908 2.08991 2.08689 2.08984 2.92108 2.09917 2.09854 2.91785 2.09647 2.09592 2.66255 2.06751 2.66801 2.07216 2.67191 2.06853 2.67826 2.06795 2.09112 2.09127 2.08949 2.86903 2.09438 2.09772 2.09173 2.09870 2.89409 2.08473 2.10301 2.04969 1.99861 1.91509 1.92468 1.88676 1.91000 1.90116 1.96001 1.87926 2.02387 1.88297 1.89777 1.90647 1.89387 1.85138 1.96396 1.91051 1.92018 1.90742 1.89873 1.86008 2.14742 2.09613 2.03960 1.92690 1.94784 1.93364 1.88207 1.89038 1.88097 1.94389 1.96207 1.91286 1.88614 1.87780 1.87798 1.97577 1.91129 1.90787 1.90592 1.90531 1.85368 1.97263 1.90472 1.90380 1.91198 1.91296 1.85394 2.12619 2.09511 2.06188 2.13550 2.08800 2.05969 2.09592 2.11606 2.07121 2.08384 2.08264 2.11670 2.02094 2.17692 2.08532 1.93667 1.93698 1.94725 1.87763 1.88111 1.88139 1.88037 1.92981 1.91501 1.91169 1.92170 1.90523 1.87642 1.90729 1.92811 1.92898 1.91458 1.90837 1.98827 1.85911 1.95905 1.89438 1.88019 1.87915 2.14438 1.91194 2.22680 3.12809 -0.01741 -3.09142 -1.00285 1.09961 -2.80052 1.38848 -0.71184 -1.22397 2.97131 0.91879 -0.00243 -3.13227 1.08104 -3.05842 -1.05780 -3.12544 -0.98171 1.01891 -1.08333 1.06040 3.06102 -2.14557 1.00435 2.06970 -1.06356 -0.01038 3.13955 1.04738 -1.04557 3.14151 3.13895 1.04600 -1.05011 -1.01449 -3.10744 1.07963 -3.03863 1.12483 -0.96277 1.10106 -1.01866 -3.10626 -0.99180 -3.11152 1.08407 -3.06072 -0.93623 1.10221 1.09114 -3.06755 -1.02912 -0.91983 1.20466 -3.04009 -3.12344 -0.99228 1.03184 1.03349 -3.11853 -1.09442 -0.99101 1.14015 -3.11892 -3.13388 0.00924 -0.00037 -3.14044 3.13480 -0.00939 0.00103 3.14003 -3.13900 1.01214 -1.00636 1.01002 -1.12202 -3.14052 -1.00967 3.14148 1.12298 1.04231 -1.04441 3.14025 -3.11291 1.08356 -1.01496 -1.08520 3.11127 1.01275 -0.00029 -3.13842 3.13980 0.00168 -0.00103 3.14053 -3.14007 0.00149 3.13822 0.00032 -0.00675 3.13853 -3.13722 0.00032 0.00441 -3.14123 1.39293 -2.80991 -0.70436 -0.70711 1.37324 -2.80440 -2.80235 -0.72200 1.38355 -2.98783 0.16622 -0.91998 2.23406 1.11004 -2.01909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000014 0.005979 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.405258e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 20 20 21 21 21 17 19 20 21 22 50 22 6 8 9 10 7 23 24 11 25 26 13 14 27 28 29 30 31 32 12 33 34 18 35 36 15 37 16 38 17 39 17 40 41 42 43 20 44 45 46 47 22 48 49 1.4062 1.4699 1.4759 1.4418 1.4022 0.9957 1.2473 1.5684 1.5475 1.56 1.5511 1.545 1.1105 1.1096 1.546 1.1084 1.1086 1.4211 1.4191 1.1068 1.1051 1.1055 1.1059 1.1043 1.1059 1.5458 1.1108 1.1105 1.5441 1.1094 1.1091 1.409 1.0941 1.4119 1.0965 1.4139 1.0946 1.4172 1.0943 1.1066 1.1066 1.1057 1.5182 1.1083 1.1101 1.1069 1.1106 1.5314 1.1032 1.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A89 A90 17 20 22 6 6 6 8 8 9 5 5 5 7 7 23 6 6 6 11 11 25 5 5 13 5 5 5 27 27 28 5 5 5 30 30 31 7 7 7 12 12 33 11 11 11 18 18 35 8 8 15 8 8 16 13 13 17 14 14 17 1 1 15 12 12 12 41 41 42 1 1 1 20 20 44 2 2 2 19 19 46 2 2 2 22 22 48 3 3 4 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 19 21 50 8 9 10 9 10 10 7 23 24 23 24 24 11 25 26 25 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 12 33 34 33 34 34 18 35 36 35 36 36 15 37 37 16 38 38 17 39 39 17 40 40 15 16 16 41 42 43 42 43 43 20 44 45 44 45 45 19 46 47 46 47 47 22 48 49 48 49 49 4 21 21 117.447 114.5093 109.7218 110.293 108.1083 109.4358 108.9098 112.3035 107.6662 115.9615 107.8901 108.7416 109.2318 108.5044 106.0694 112.5322 109.4585 110.023 109.2872 108.7851 106.5741 123.0401 120.0985 116.8597 110.4076 111.5931 110.7865 107.8401 108.3116 107.7744 111.3779 112.418 109.5996 108.0683 107.5874 107.6014 113.2074 109.5067 109.313 109.201 109.1653 106.2074 113.0247 109.1331 109.0807 109.5476 109.6036 106.2221 121.8213 120.04 118.1386 122.3574 119.631 118.0114 120.0862 121.2404 118.6731 119.392 119.3288 121.2792 115.7916 124.7247 119.4833 110.9629 110.9802 111.5713 107.5801 107.7793 107.7948 107.74 110.5748 109.7195 109.5224 110.1128 109.1586 107.5128 109.2764 110.4702 110.5201 109.692 109.3524 113.9002 106.5263 112.2547 108.553 107.727 107.6572 122.8659 109.5442 127.5856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D120 19 19 17 17 17 21 21 21 20 20 20 50 50 8 8 8 9 9 9 10 10 10 6 6 9 9 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 14 14 5 5 13 13 7 7 7 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 8 8 37 37 8 8 38 38 13 13 39 39 14 14 40 40 1 1 1 44 44 44 45 45 45 2 2 48 48 49 1 1 1 1 1 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 17 17 19 19 19 20 20 20 21 21 21 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 15 16 20 44 45 19 46 47 22 48 49 4 21 7 23 24 7 23 24 7 23 24 13 14 13 14 13 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 25 26 11 25 26 11 25 26 12 33 34 12 33 34 12 33 34 15 37 15 37 16 38 16 38 18 35 36 18 35 36 18 35 36 41 42 43 41 42 43 41 42 43 17 39 17 39 17 40 17 40 1 16 1 16 1 15 1 15 2 46 47 2 46 47 2 46 47 3 4 3 4 3 179.2094 -1.0149 -177.1024 -57.4427 63.0169 -160.5065 79.5093 -40.8402 -70.1025 170.2602 52.6616 -0.17 -179.4701 61.9166 -175.2535 -60.6286 -179.107 -56.277 58.3478 -62.1085 60.7214 175.3463 -123.02 57.4761 118.493 -61.0109 -0.6666 179.8295 60.0131 -59.9076 179.9993 179.8633 59.9426 -60.1505 -58.123 -178.0437 61.8632 -174.0466 64.5015 -55.1108 63.1157 -58.3362 -177.9486 -56.7697 -178.2216 62.1661 -175.3641 -53.6393 63.1526 62.5139 -175.7614 -58.9695 -52.6939 69.0309 -174.1772 -178.957 -56.8493 59.1217 59.2209 -178.6713 -62.7004 -56.7714 65.3364 -178.6926 -179.5368 0.5506 -0.0179 -179.9305 179.594 -0.5567 0.0602 179.9095 -179.8496 57.9929 -57.6582 57.8721 -64.2854 -179.9364 -57.8457 179.9968 64.3458 59.7208 -59.8387 179.9253 -178.3542 62.0863 -58.1497 -62.1774 178.2631 58.0271 -0.0207 -179.817 179.8935 0.0971 -0.0631 179.9364 -179.9147 0.0848 179.807 0.0188 -0.3914 179.8203 -179.7462 0.0218 0.2544 -179.9776 79.7816 -161.0271 -40.3792 -40.5436 78.6477 -160.7043 -160.5869 -41.3956 79.2523 -171.2426 9.4993 -52.7581 127.9838 63.5492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:18,9,10,12,11,7,13,14,15,16,6,20,19,21,8,17,22,5,3,4,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,20.1/rA:50OOOO1CCCC3CCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s8;s8;s13;s14;s1s15s16;s12;s1;s2s19;s2;s3s4s21;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293048 0.000000 6.610761 3.506406 0.000000 5.342579 2.939526 2.240896 0.000000 5.701157 8.609558 12.106739 10.920052 0.000000 6.443033 8.989438 12.485230 11.476240 1.554747 0.000000 6.359916 8.603687 12.051123 11.296344 2.582529 1.533285 0.000000 4.173208 7.119872 10.606914 9.409218 1.528250 2.539028 3.036003 0.000000 6.324321 9.313527 12.758615 11.361368 1.545405 2.518962 3.912502 2.478591 0.000000 6.439310 9.438388 12.902525 11.773426 1.540516 2.517216 3.091081 2.549365 2.504585 0.000000 7.475436 9.339330 12.691190 12.098226 3.937934 2.533964 1.534584 4.444310 5.048985 4.477832 0.000000 7.824302 9.317139 12.520449 12.191438 5.118463 3.899503 2.536145 5.380659 6.395226 5.451512 1.535294 0.000000 3.610741 6.739199 10.144943 8.947746 2.568258 3.746187 3.945163 1.406536 3.466244 2.888077 5.430341 6.119600 0.000000 3.707484 6.332258 9.809084 8.610392 2.532873 2.968648 3.399766 1.403239 3.132236 3.845703 4.506967 5.429186 2.413875 0.000000 2.322754 5.494672 8.832319 7.623281 3.849467 4.879533 4.906339 2.438862 4.630699 4.273549 6.288759 6.799414 1.391733 2.797629 0.000000 2.471677 4.975633 8.433780 7.213500 3.834547 4.311545 4.481097 2.446967 4.390892 4.988203 5.506306 6.182108 2.808597 1.398232 2.448970 0.000000 1.380199 4.456919 7.885713 6.645209 4.326778 5.089224 5.113885 2.799037 4.991262 5.137604 6.304697 6.812556 2.408747 2.400933 1.407575 1.398707 0.000000 9.108784 10.310427 13.373521 13.178176 6.436944 5.069110 3.897314 6.772164 7.582979 6.826013 2.535162 1.527186 7.597222 6.679754 8.248221 7.404575 8.145334 0.000000 1.458630 2.333398 5.645803 4.345220 6.600938 7.138624 7.052644 5.104323 7.125984 7.540804 7.967830 8.285887 4.837623 4.277648 3.674202 2.882092 2.433002 9.419670 0.000000 2.334814 1.459772 4.353475 3.032265 7.952999 8.552551 8.370925 6.431066 8.510314 8.759104 9.293380 9.469743 5.943911 5.736177 4.633512 4.356033 3.646981 10.595671 1.524797 0.000000 4.440210 1.420781 2.357260 2.480363 9.877091 10.283818 9.814197 8.379481 10.626053 10.605248 10.540847 10.394053 7.871036 7.680552 6.573205 6.336254 5.686997 11.362008 3.662116 2.428235 0.000000 5.335342 2.423967 1.374436 1.206065 10.900768 11.361208 11.022333 9.389122 11.495548 11.706496 11.755687 11.703375 8.913448 8.610397 7.589842 7.221438 6.634060 12.646713 4.377177 3.033266 1.520004 0.000000 7.513667 10.096153 13.591614 12.570104 2.181086 1.106731 2.172207 3.488161 2.756228 2.707234 2.769349 4.195796 4.620050 4.015181 5.847926 5.384211 6.148972 5.195242 8.229392 9.646359 11.388999 12.466431 0.000000 6.385677 8.757556 12.215960 11.171659 2.189617 1.106965 2.170832 2.823975 2.691274 3.476316 2.745568 4.177678 4.192093 2.728623 5.149886 4.039571 5.068922 5.168608 6.875628 8.353491 10.106138 11.100029 1.760123 0.000000 5.389810 7.515631 10.952767 10.241458 2.810163 2.175968 1.108356 2.656767 4.200324 3.475228 2.178298 2.767517 3.430122 2.802928 4.146285 3.644669 4.218547 4.190714 6.046952 7.330022 8.713581 9.936512 3.091162 2.547119 0.000000 6.720270 9.064539 12.492250 11.777316 2.827280 2.176370 1.107096 3.385756 4.258048 2.739088 2.176291 2.767647 3.983116 4.086931 5.026745 5.118093 5.501460 4.190092 7.576982 8.803497 10.199307 11.468049 2.530849 3.089999 1.764752 0.000000 7.406770 10.381403 13.836334 12.451269 2.197044 2.782494 4.241966 3.452057 1.093974 2.735609 5.208217 6.620362 4.405875 4.134025 5.645545 5.440882 6.064762 7.706769 8.208466 9.599889 11.696231 12.580313 2.564334 3.032584 4.769861 4.495776 0.000000 6.204460 9.021814 12.424740 10.989255 2.200837 2.771810 4.190835 2.742640 1.094335 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3.365996 6.524720 4.922819 6.667621 7.293726 7.589288 5.218824 6.946028 7.722736 8.458320 9.113587 5.120527 4.229685 4.085634 2.879383 2.771034 10.176766 1.110068 2.167110 4.586157 5.190571 8.317536 6.855672 6.734297 8.290052 8.037147 6.501858 6.810738 7.676388 7.855882 8.711224 9.340194 7.998683 9.705572 8.422764 6.109710 4.737166 4.514423 2.393858 9.822422 10.949117 10.757263 1.807786 0.000000 3.364740 2.117162 4.315131 2.537164 8.840555 9.374482 9.416520 7.333163 9.275412 9.793501 10.169020 10.556631 7.004887 6.423412 5.748018 5.015085 4.581586 11.521335 2.169922 1.106935 2.874839 2.958865 10.444938 8.955505 8.440668 10.077689 10.369810 8.865044 9.145066 9.749331 9.759214 10.826902 11.148819 9.694679 11.155306 9.702966 7.897460 6.960642 5.824371 4.514726 11.122262 12.417243 11.931326 2.631079 2.403087 0.000000 2.509999 2.135000 4.392153 3.493758 8.279519 9.024373 9.028153 6.737512 8.810015 8.993073 9.989283 10.348159 6.096491 6.139525 4.727572 4.784056 3.889727 11.486299 2.162113 1.110573 2.608049 3.297079 10.094192 8.810920 8.035438 9.520432 9.913657 8.604499 8.547724 8.814031 8.889632 10.075574 10.966186 9.702619 10.784656 9.497469 6.833661 6.908914 4.527269 4.678495 11.255829 12.367725 11.872335 3.060493 2.635383 1.809260 0.000000 4.680266 2.049584 2.587773 3.213976 9.989516 10.338935 9.808558 8.509834 10.931518 10.587985 10.447691 10.282114 7.799379 8.008410 6.501516 6.752849 5.878022 11.192442 4.418348 3.365825 1.103217 2.153433 11.444431 10.181171 8.702769 10.226500 11.973020 10.790928 10.923699 10.656839 10.147537 11.643423 11.543291 10.202156 10.694700 9.232522 8.404120 8.755900 6.150344 6.656751 10.968682 12.232086 11.253184 4.448708 5.392299 3.844820 3.596332 0.000000 4.065390 2.128993 2.663485 3.151476 9.717722 10.327066 9.999212 8.190501 10.516935 10.250660 10.858479 10.887069 7.353955 7.761997 5.961929 6.463184 5.411877 11.960002 3.962250 2.704589 1.112867 2.149737 11.422900 10.219615 8.921464 10.373027 11.592316 10.421430 10.332883 10.138865 9.909665 11.345029 11.912702 10.661349 11.240720 9.905760 7.920427 8.597121 5.478456 6.452631 11.791578 12.939851 12.134167 4.435640 4.777941 3.272200 2.379544 1.788954 0.000000 7.172087 4.445737 0.995709 2.417569 12.907502 13.366702 13.031501 11.372561 13.610496 13.611087 13.672220 13.621573 10.719251 10.691299 9.341238 9.307529 8.541732 14.464735 6.485259 5.013080 3.275817 1.974784 14.475341 13.081105 11.944806 13.531552 14.699999 13.339025 13.475816 13.557042 13.306877 14.689408 14.752097 13.300700 14.111968 12.588379 11.384919 11.344397 8.983382 8.967499 14.119745 15.501455 14.559651 6.714894 7.062189 4.732684 5.037117 3.519838 3.568291 0.000000 0.3933669 0.0805570 0.0711719 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= 258 258 258 258 258 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 13610 LenP2D= 41407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.74D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1001.75113454139 -1001.83229621490 -0.081161673515 -1002.15139100703 -0.319094792125 -1001.16227745899 0.989113548036 -1002.16167418379 -0.999396724801 -1002.26677849671 -0.105104312922 -1002.26797097250 -0.001192475784 -1002.26815250780 -0.000181535301 -1002.26817961639 -0.000027108595 -1002.26824484359 -0.000065227198 -1002.26824372891 0.000001114680 -1002.26824533486 -0.000001605944 -1002.26824532212 0.000000012739 -1002.26824536356 -0.000000041444 -1002.26824536795 -0.000000004387 -1002.26824536804 -0.000000000089 -1002.26824536805 -0.000000000010 -1002.26824537 17 9.982952400419e+02 -5.801448768441e+03 2.069259508091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.71530148e-01 2.22852700e-01 -2.80985321e-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 50 8 8 8 8 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 1 -0.007229993 -0.000425609 0.002705061 0.010848653 0.005179850 -0.003513185 -0.017523427 0.024451968 0.003519194 0.008690409 -0.063269824 -0.031443002 0.006666178 -0.002568408 -0.002392790 -0.001453468 -0.002099070 0.000875111 0.000879662 0.000044354 -0.002510684 0.009502485 0.000898377 0.000489063 0.000578944 -0.003233284 -0.000069957 -0.000926420 0.000742719 0.001154141 -0.003314628 0.000117697 0.004958556 0.000031782 0.000928662 -0.000268194 0.003151095 -0.003621699 0.008168584 0.003066686 0.001396952 -0.005334128 0.002661836 0.000326839 -0.002007789 -0.000379154 0.001261336 -0.003741279 -0.003921308 -0.005668424 0.011512709 -0.000913780 0.005591936 0.002085533 0.000350629 -0.009450684 0.008510282 -0.000929181 0.002848518 -0.014486619 0.000970812 0.015421436 -0.000292443 -0.009145101 0.047925359 0.028245462 0.001735620 -0.000992485 0.001091114 -0.000584182 0.001146144 -0.001043967 0.000810187 0.000560553 -0.001363629 0.001989812 0.001472628 0.000077402 0.008881841 0.000239125 0.000494213 -0.002621403 0.002268179 -0.006620294 -0.003029941 -0.005621497 0.002601647 -0.001791443 -0.006202933 0.002325925 -0.002357200 0.002983390 0.004594727 0.006705808 -0.000050607 -0.002186627 0.002241010 -0.000054300 0.001095410 -0.001749298 0.000254732 -0.001775720 0.000927892 -0.000991160 0.000738637 -0.000763115 -0.000819655 -0.000795755 0.001279503 0.000078591 0.001793684 0.000999644 0.000930129 -0.001999652 -0.004003499 -0.001069206 0.002604025 -0.003746843 0.002192804 -0.005560957 -0.002161863 0.000081424 -0.006583322 0.006862244 -0.001116549 0.000514684 -0.001489935 0.006370855 0.002961594 -0.004858573 -0.000729756 -0.002154453 -0.000332965 0.000145522 -0.004970331 0.002633265 -0.002894793 0.002296593 0.002914490 -0.002210981 0.000060067 -0.009534202 -0.008400160 0.002480129 -0.003090198 -0.001077755 0.002824313 0.002470633 -0.003291242 0.000336914 0.063269824 0.008739532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.28743795906 -1002.28746118967 -0.000023230603 -1002.28739489400 0.000066295661 -1002.28739158823 0.000003305773 -1002.28739580878 -0.000004220552 -1002.28739583045 -0.000000021670 -1002.28739590318 -0.000000072726 -1002.28739590796 -0.000000004785 -1002.28739590817 -0.000000000204 -1002.28739590818 -0.000000000015 -1002.28739591 10 9.972484050484e+02 -5.760646405729e+03 2.049498644314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.823962 -18.784730 -18.782979 -18.776494 -10.049915 -9.972728 -9.955755 -9.955704 -9.951192 -9.911900 -9.900432 -9.899919 -9.898152 -9.896301 -9.894836 -9.883031 -9.881673 -9.879608 -9.877174 -9.877030 -9.876744 -9.874234 -1.030791 -0.964160 -0.954881 -0.943591 -0.774199 -0.737911 -0.717182 -0.706167 -0.677210 -0.669946 -0.658400 -0.642144 -0.611218 -0.596185 -0.583519 -0.553503 -0.542033 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0.26673 0.47163 0.14720 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 50 O O O O 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 H -0.267338 -0.247746 -0.413677 -0.230998 0.184656 -0.414113 -0.387132 0.477656 -0.726731 -0.792486 -0.346290 -0.360280 -0.390922 -0.412478 -0.409492 -0.389550 0.346793 -0.697721 -0.276366 -0.287222 -0.354815 0.202545 0.192591 0.191559 0.215654 0.196861 0.206848 0.213968 0.222464 0.215280 0.225732 0.216204 0.183894 0.185989 0.193598 0.198961 0.246584 0.222640 0.243928 0.242257 0.209812 0.208629 0.214855 0.229274 0.199021 0.234968 0.201515 0.271582 0.227873 0.381169 0.00000 -4.50794696e-01 -2.66977075e-01 3.27680986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1458 -0.6786 0.0833 1.3343 -107.7522 -137.5110 -133.2061 0.4375 -3.1765 1.0115 18.4042 -11.3546 -7.0497 0.4375 -3.1765 1.0115 -265.7369 -18.9901 79.3186 -22.1594 -8.2288 49.2284 28.7961 -18.0346 26.9174 -3.0537 -12137.3402 -3259.0567 -962.4234 -637.1459 -635.7750 -424.9686 13.2138 -811.5483 9.2638 -3062.5153 -2978.1931 -687.1768 -27.8236 -202.8349 -103.4748 0 -1002.2873959 8.036E-9 1.794E-5 13.683099,-8.4418414,-5.2412576,0.3252841,-2.3616698,0.7520369 C01 [X(C18H28O4)] -0.4507947 -0.2669771 0.0327681 @ 0.000006362 0.000009301 0.000029306 0.000061079 -0.000010874 0.000007809 0.000013840 0.000011485 -0.000024929 -0.000026423 0.000021178 -0.000004204 0.000001751 -0.000080463 -0.000016558 -0.000009745 0.000064193 0.000001447 -0.000004630 -0.000020590 -0.000008733 0.000013557 0.000027726 -0.000012642 -0.000015027 0.000058416 0.000021878 -0.000016348 0.000016010 0.000004093 0.000005023 -0.000015480 -0.000006258 -0.000001233 0.000014333 0.000006412 -0.000027892 -0.000001405 -0.000004703 -0.000008617 0.000000282 -0.000001049 0.000050585 0.000001498 -0.000013159 0.000050222 -0.000002543 0.000007607 -0.000058737 -0.000004344 -0.000009700 -0.000004026 -0.000015578 0.000011653 0.000007263 0.000010730 -0.000013811 0.000008095 0.000017715 -0.000017053 0.000016448 -0.000001885 0.000037913 -0.000057018 -0.000022260 0.000016875 0.000011087 -0.000008280 0.000004988 -0.000007840 -0.000007139 0.000000713 -0.000004400 0.000006494 0.000002229 0.000003285 -0.000011782 0.000012178 0.000011311 0.000004186 -0.000002839 0.000000744 -0.000004038 -0.000015259 -0.000000708 -0.000009179 -0.000005058 -0.000003018 -0.000008225 0.000000683 -0.000009151 0.000004744 0.000000776 0.000009165 -0.000002356 -0.000004896 0.000002423 0.000001972 0.000002911 -0.000002987 0.000000640 -0.000004514 0.000001956 -0.000002595 0.000005500 -0.000004106 -0.000001007 0.000001763 0.000002590 -0.000000370 0.000007314 -0.000002050 0.000002483 -0.000006015 -0.000008535 -0.000004559 0.000005326 0.000001603 0.000001699 -0.000007887 -0.000003317 0.000001427 -0.000003113 0.000005580 -0.000000436 0.000002807 -0.000004865 -0.000000981 0.000010056 0.000017521 0.000005207 0.000001884 -0.000008007 0.000005156 0.000001775 0.000008257 -0.000010886 0.000032963 -0.000018872 -0.000015517 -0.000002747 -0.000000879 -0.000002726 -0.000034087 0.000012802 -0.000015662 -0.000017420 -0.000014115 -0.000005716 -0.000002225 280.19019999999983 AuxInfo=1/0/N:18,9,10,12,11,7,13,14,15,16,6,20,19,21,8,17,22,5,3,4,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,20.1/rA:50OOOO1CCCC3CCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s8;s8;s13;s14;s1s15s16;s12;s1;s2s19;s2;s3s4s21;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000180828 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:18,9,10,12,11,7,13,14,15,16,6,20,19,21,8,17,22,5,3,4,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,20.1/rA:50OOOO1CCCC3CCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s8;s8;s13;s14;s1s15s16;s12;s1;s2s19;s2;s3s4s21;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25989.inp" -scrdir="/scratch/" chk=000180828-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 000180828 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000229 0.000052 0.072256 0.024509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.545786e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.6119452354 276 640 276 84 84 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 50 50 50 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 0 280.19019999999983 AuxInfo=1/0/N:18,9,10,12,11,7,13,14,15,16,6,20,19,21,8,17,22,5,3,4,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,20.1/rA:50OOOO1CCCC3CCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s8;s8;s13;s14;s1s15s16;s12;s1;s2s19;s2;s3s4s21;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008505 0.000000 6.404190 3.688718 0.000000 5.490806 2.901294 2.328091 0.000000 5.817752 8.517091 12.104628 11.117658 0.000000 6.535618 8.921769 12.570187 11.539684 1.568447 0.000000 6.550471 8.629062 12.192308 11.366300 2.639843 1.545018 0.000000 4.270258 7.001373 10.574418 9.598039 1.547528 2.557047 3.142440 0.000000 6.486541 9.289779 12.867575 11.688658 1.559997 2.532706 3.962081 2.528474 0.000000 6.565523 9.300894 12.756325 11.999884 1.551060 2.546530 3.129019 2.573427 2.511566 0.000000 7.589073 9.332648 12.862232 11.984944 4.002133 2.570544 1.545968 4.516992 5.096666 4.566159 0.000000 8.053591 9.442403 12.786462 12.125582 5.219668 3.956761 2.581240 5.527429 6.478437 5.553628 1.545770 0.000000 3.693323 6.474068 9.871472 9.156334 2.610096 3.702600 3.889528 1.421126 3.643055 2.921232 5.344766 6.070307 0.000000 3.763927 6.312754 9.961520 8.740038 2.571249 3.096298 3.712797 1.419100 3.094021 3.898786 4.773183 5.816689 2.419872 0.000000 2.388845 5.174061 8.495387 7.833812 3.907590 4.865622 4.907822 2.473142 4.804742 4.328385 6.232159 6.797099 1.408993 2.806050 0.000000 2.501256 4.968628 8.599819 7.336704 3.887887 4.422570 4.772331 2.480293 4.404805 5.052284 5.748231 6.572397 2.817810 1.411869 2.445448 0.000000 1.406162 4.251374 7.764090 6.799430 4.414301 5.164521 5.289336 2.867156 5.120940 5.225809 6.414912 7.031527 2.445774 2.442544 1.413916 1.417243 0.000000 9.280838 10.410763 13.669644 12.962937 6.550181 5.147421 3.960842 6.905525 7.670977 6.966139 2.576955 1.544086 7.543103 7.030317 8.219453 7.749218 8.319240 0.000000 1.469851 2.414960 5.845358 4.485261 6.685585 7.233853 7.304097 5.174457 7.205425 7.646508 8.150257 8.634900 4.903066 4.305320 3.731865 2.894416 2.458270 9.706385 0.000000 2.413591 1.475933 4.396031 3.117468 8.097698 8.672617 8.636204 6.562874 8.654937 8.951033 9.463509 9.804631 6.102734 5.792405 4.794053 4.388344 3.729890 10.847930 1.518237 0.000000 4.115327 1.441799 2.397458 2.496181 9.725097 10.185607 9.816926 8.202921 10.539004 10.383097 10.542865 10.537927 7.516685 7.631535 6.162508 6.303063 5.430177 11.507297 3.715375 2.454124 0.000000 5.259140 2.492576 1.402165 1.247297 10.959667 11.407363 11.113907 9.428143 11.661360 11.710894 11.779435 11.810882 8.833794 8.721508 7.475061 7.339737 6.608102 12.700749 4.539805 3.104322 1.531369 0.000000 7.608041 10.030557 13.679466 12.634933 2.182524 1.110520 2.179600 3.502207 2.703496 2.761952 2.832418 4.258599 4.611535 4.094775 5.860293 5.463816 6.223264 5.294351 8.308222 9.758468 11.294091 12.514835 0.000000 6.393036 8.651171 12.335160 11.135646 2.193103 1.109635 2.169469 2.788322 2.734009 3.502331 2.742831 4.204741 4.108977 2.781707 5.076530 4.071518 5.067821 5.206298 6.877267 8.356384 9.985851 11.111653 1.773904 0.000000 5.589640 7.559203 11.098796 10.323981 2.845672 2.180964 1.108406 2.756748 4.274482 3.444152 2.179580 2.819250 3.295089 3.200822 4.089693 4.018305 4.406588 4.254739 6.352249 7.631610 8.727523 10.037533 3.094508 2.559118 0.000000 7.043968 9.178202 12.653738 11.990795 2.926663 2.188408 1.108641 3.581661 4.315703 2.823220 2.173231 2.792203 4.044337 4.454546 5.158783 5.494065 5.796859 4.235158 7.954024 9.225230 10.278671 11.645040 2.510850 3.091414 1.777275 0.000000 7.574684 10.358947 13.950319 12.777059 2.205137 2.770225 4.228593 3.499509 1.106772 2.735162 5.208427 6.631639 4.569227 4.118417 5.814389 5.469018 6.198063 7.734675 8.296436 9.752335 11.610539 12.747327 2.472868 3.081166 4.784863 4.458366 0.000000 6.358221 9.041166 12.646921 11.300527 2.218947 2.786601 4.256093 2.790035 1.105107 3.495205 5.193213 6.636949 4.074550 2.809283 5.035028 4.074590 5.041511 7.712974 6.862588 8.351205 10.355848 11.382076 3.054999 2.524460 4.490987 4.845406 1.787632 0.000000 6.346714 9.271126 12.741317 11.598117 2.209002 3.510651 4.821348 2.779677 1.105474 2.771780 6.075615 7.388123 3.575248 3.417601 4.647329 4.531886 5.054067 8.651126 7.137637 8.521492 10.457316 11.561361 3.729846 3.757038 5.000886 5.065621 1.793274 1.785837 0.000000 6.502962 9.360793 12.708648 11.992754 2.208933 3.522661 4.173045 2.869872 2.735967 1.105919 5.644919 6.602463 2.895094 4.216064 4.220902 5.230898 5.232679 8.041339 7.659598 8.900838 10.378659 11.691572 3.750424 4.363394 4.341664 3.867158 3.040915 3.775878 2.534332 0.000000 6.463903 9.033661 12.415259 11.826919 2.220756 2.854884 2.848950 2.847572 3.502300 1.104322 4.305337 5.019441 2.847869 4.202175 4.173371 5.207287 5.195463 6.500077 7.622716 8.847259 10.045612 11.439178 3.200605 3.877061 3.032908 2.275128 3.774091 4.388598 3.789061 1.788897 0.000000 7.637267 10.353772 13.836547 13.049633 2.186212 2.735507 3.403198 3.523251 2.754423 1.105879 4.626548 5.667722 4.019947 4.736554 5.428557 5.989143 6.278667 6.969638 8.672160 10.007811 11.456752 12.780419 2.487031 3.735536 4.011254 2.981491 2.513389 3.764898 3.142790 1.784690 1.783561 0.000000 8.532922 10.390829 13.945896 13.027963 4.295523 2.791680 2.184222 5.122421 5.187301 4.733636 1.110827 2.180087 6.037361 5.461440 7.057564 6.570367 7.298066 2.803525 9.106039 10.459853 11.616421 12.847739 2.598189 3.031025 3.097300 2.539958 5.061599 5.326491 6.217597 5.836365 4.596414 4.530557 0.000000 7.376862 8.984223 12.539867 11.506729 4.257307 2.806466 2.181465 4.594354 5.179389 5.136689 1.110491 2.179374 5.564986 4.513016 6.316880 5.406794 6.252908 2.802621 7.747589 9.083210 10.257842 11.401559 3.190010 2.517866 2.526368 3.090841 5.379860 5.037762 6.188787 6.169986 5.014202 5.276779 1.776440 0.000000 8.462740 9.956017 13.238713 12.721651 5.359297 4.239404 2.807504 5.782000 6.685940 5.375404 2.178143 1.109397 6.167011 6.311173 6.980152 7.112339 7.421380 2.182035 9.194662 10.332610 10.979934 12.322182 4.423526 4.737728 3.147066 2.560574 6.763555 7.015615 7.535099 6.401293 4.709425 5.410368 2.533622 3.093303 0.000000 7.295763 8.478710 11.749715 11.160024 5.326999 4.247549 2.803941 5.318627 6.678026 5.731469 2.177251 1.109110 5.704294 5.510307 6.229693 6.053668 6.396242 2.182543 7.852093 8.937130 9.532253 10.807188 4.793249 4.425865 2.586376 3.106000 7.002923 6.797497 7.509535 6.704834 5.116037 6.046757 3.093194 2.532397 1.774363 0.000000 4.541754 7.252067 10.503974 9.968666 2.834310 3.991572 4.075838 2.184785 3.922872 2.524159 5.597475 6.232729 1.094071 3.421970 2.153197 3.911553 3.424159 7.758059 5.851198 6.946169 8.180003 9.553605 4.742401 4.637701 3.632051 3.928753 4.683005 4.594583 3.773000 2.327651 2.264473 3.606323 6.197528 6.012531 6.133212 5.944845 0.000000 4.650378 6.998542 10.662069 9.280609 2.764375 2.914649 3.763809 2.180584 2.951913 4.277632 4.572693 5.779046 3.421969 1.096538 3.902362 2.156374 3.424881 6.835830 4.941853 6.458298 8.375051 9.373290 3.789540 2.249410 3.474731 4.653060 3.853434 2.333808 3.496622 4.716273 4.714807 4.920662 5.144443 4.133627 6.387446 5.604791 4.343286 0.000000 2.569206 5.077084 8.101714 7.715759 4.795465 5.789114 5.695732 3.467756 5.719725 4.950066 7.030688 7.439380 2.187049 3.900573 1.094607 3.430145 2.163911 8.885056 4.035139 4.793676 5.844588 7.214086 6.750754 6.092886 4.854052 5.798089 6.690777 6.041043 5.461613 4.714695 4.659235 6.052368 7.871374 7.198788 7.519249 6.811466 2.492828 4.996775 0.000000 2.795123 4.746888 8.340975 6.841597 4.740207 5.090163 5.464060 3.458961 5.086221 6.021822 6.232291 7.053618 3.911841 2.168968 3.446906 1.094301 2.194662 8.081856 2.592918 4.096918 6.150800 7.010572 6.099972 4.530715 4.729794 6.298469 6.119476 4.547428 5.260229 6.237116 6.218206 6.899617 7.055577 5.711104 7.717270 6.511034 5.005713 2.462905 4.345297 0.000000 9.129877 10.111511 13.372483 12.532485 6.745759 5.307958 4.282970 6.989825 7.765685 7.385907 2.843239 2.198005 7.729409 6.890249 8.309181 7.528946 8.220559 1.106555 9.391853 10.535000 11.255617 12.359565 5.533512 5.132318 4.471782 4.800134 7.891335 7.649806 8.769462 8.450986 7.018887 7.451196 3.165034 2.615731 3.108356 2.548989 8.090002 6.587090 9.040892 7.715943 0.000000 10.092447 11.386108 14.705647 13.949509 6.771610 5.301748 4.285461 7.350822 7.772853 7.111345 2.844460 2.198289 8.078911 7.550206 8.889019 8.409117 9.046012 1.106642 10.546894 11.749194 12.512541 13.711820 5.214922 5.405765 4.819932 4.464338 7.678744 7.845922 8.791726 8.210614 6.726188 6.941437 2.617889 3.165826 2.547996 3.108832 8.230014 7.269135 9.588446 8.764152 1.785735 0.000000 9.757269 10.664216 13.755630 13.202194 7.413703 6.088851 4.780222 7.676723 8.621092 7.723726 3.540606 2.205035 8.169262 7.832612 8.758009 8.443854 8.891224 1.105700 10.195126 11.235428 11.668358 12.870136 6.276872 6.205690 4.946032 4.920600 8.714738 8.705170 9.563814 8.773756 7.140198 7.762452 3.820504 3.818999 2.531105 2.531057 8.333580 7.728941 9.327235 8.782681 1.787245 1.787491 0.000000 2.129262 2.505869 6.083669 4.657159 6.619031 6.927207 6.887570 5.171208 7.224260 7.679726 7.556596 7.977060 5.087663 4.173369 4.065354 2.825510 2.743664 8.937414 1.108295 2.158231 3.941831 4.754197 8.010455 6.480576 5.923273 7.622527 8.277500 6.811494 7.324930 7.850272 7.613250 8.659047 8.540635 7.065807 8.624902 7.168284 6.081157 4.673676 4.508411 2.329905 8.546015 9.807368 9.408096 0.000000 2.119857 3.365997 6.524721 4.922820 6.667620 7.293726 7.589288 5.218824 6.946027 7.722735 8.458320 9.113587 5.120527 4.229685 4.085634 2.879383 2.771034 10.176765 1.110068 2.167111 4.586157 5.190572 8.317536 6.855671 6.734296 8.290052 8.037147 6.501858 6.810738 7.676387 7.855881 8.711224 9.340193 7.998683 9.705572 8.422764 6.109710 4.737166 4.514423 2.393857 9.822422 10.949116 10.757263 1.807786 0.000000 3.364740 2.117163 4.315132 2.537165 8.840555 9.374481 9.416519 7.333163 9.275411 9.793500 10.169020 10.556631 7.004887 6.423412 5.748018 5.015085 4.581586 11.521335 2.169922 1.106935 2.874839 2.958866 10.444938 8.955505 8.440667 10.077689 10.369810 8.865043 9.145066 9.749330 9.759214 10.826901 11.148819 9.694679 11.155306 9.702966 7.897460 6.960642 5.824371 4.514726 11.122262 12.417242 11.931326 2.631079 2.403087 0.000000 2.510000 2.135000 4.392154 3.493759 8.279519 9.024373 9.028153 6.737512 8.810015 8.993072 9.989283 10.348159 6.096492 6.139526 4.727572 4.784056 3.889726 11.486299 2.162113 1.110573 2.608049 3.297080 10.094192 8.810920 8.035437 9.520433 9.913657 8.604499 8.547723 8.814031 8.889632 10.075574 10.966186 9.702619 10.784656 9.497470 6.833661 6.908914 4.527270 4.678494 11.255829 12.367725 11.872335 3.060493 2.635383 1.809260 0.000000 4.680266 2.049584 2.587773 3.213976 9.989517 10.338935 9.808558 8.509835 10.931519 10.587985 10.447691 10.282114 7.799379 8.008411 6.501517 6.752849 5.878022 11.192443 4.418349 3.365825 1.103217 2.153433 11.444431 10.181171 8.702769 10.226500 11.973020 10.790928 10.923699 10.656839 10.147538 11.643423 11.543291 10.202156 10.694700 9.232523 8.404121 8.755900 6.150344 6.656751 10.968683 12.232086 11.253185 4.448708 5.392299 3.844821 3.596333 0.000000 4.065390 2.128993 2.663485 3.151476 9.717721 10.327065 9.999211 8.190501 10.516935 10.250659 10.858478 10.887068 7.353955 7.761997 5.961929 6.463185 5.411877 11.960002 3.962250 2.704589 1.112867 2.149737 11.422899 10.219614 8.921464 10.373027 11.592315 10.421429 10.332883 10.138864 9.909664 11.345029 11.912701 10.661348 11.240719 9.905759 7.920428 8.597121 5.478456 6.452630 11.791578 12.939850 12.134166 4.435639 4.777941 3.272200 2.379545 1.788953 0.000000 7.172086 4.445737 0.995709 2.417569 12.907502 13.366702 13.031501 11.372561 13.610496 13.611086 13.672220 13.621573 10.719251 10.691299 9.341238 9.307529 8.541732 14.464735 6.485259 5.013079 3.275817 1.974784 14.475341 13.081105 11.944805 13.531552 14.699998 13.339025 13.475816 13.557042 13.306877 14.689407 14.752096 13.300700 14.111968 12.588379 11.384920 11.344397 8.983382 8.967499 14.119746 15.501455 14.559650 6.714893 7.062189 4.732684 5.037117 3.519838 3.568291 0.000000 C18H28O4 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 0 280.19019999999983 AuxInfo=1/0/N:18,9,10,12,11,7,13,14,15,16,6,20,19,21,8,17,22,5,3,4,2,1/E:(2,3)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,20.1/rA:50OOOO1CCCC3CCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s11;s8;s8;s13;s14;s1s15s16;s12;s1;s2s19;s2;s3s4s21;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3933668 0.0805570 0.0711719 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= 17766 NPrTT= 88956 LenC2= 13610 LenP2D= 41407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.74D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1001.78506190524 -1001.81890312047 -0.033841215232 -1002.12161767818 -0.302714557705 -1000.69604041031 1.425577267869 -1002.13160584888 -1.435565438576 -1002.28563087509 -0.154025026202 -1002.28679334304 -0.001162467954 -1002.28753266595 -0.000739322912 -1002.28766555912 -0.000132893167 -1002.28767182266 -0.000006263537 -1002.28738436319 0.000287459467 -1002.28738425730 0.000000105892 -1002.28738468689 -0.000000429593 -1002.28738474060 -0.000000053708 -1002.28738478470 -0.000000044104 -1002.28738478735 -0.000000002645 -1002.28738478753 -0.000000000187 -1002.28738478753 0.000000000009 -1002.28738479 18 9.972483499036e+02 -5.760646054813e+03 2.049498374886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274149. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 3.42D+02 1.14D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.07D+02 2.90D+00. 150 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.23D-01 5.47D-02. 150 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.47D-04 1.01D-03. 74 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.28D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 7.77D-13 9.90D-08. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.74D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 681 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.449 -11.757 172.741 -1.304 -0.916 186.638 410.950 -22.359 246.576 -9.010 -6.876 378.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4505.400S 2017-09-20T08:14:56.000+02:00 -18.82396 -18.78474 -18.78298 -18.77650 -10.04992 -9.97273 -9.95576 -9.95571 -9.95120 -9.91191 -9.90043 -9.89993 -9.89815 -9.89631 -9.89484 -9.88303 -9.88167 -9.87961 -9.87717 -9.87703 -9.87675 -9.87423 -1.03079 -0.96416 -0.95488 -0.94360 -0.77420 -0.73791 -0.71718 -0.70617 -0.67721 -0.66995 -0.65840 -0.64215 -0.61122 -0.59618 -0.58352 -0.55350 -0.54204 -0.53657 -0.52482 -0.50472 -0.48551 -0.47980 -0.46733 -0.45832 -0.44578 -0.42535 -0.42465 -0.41225 -0.40841 -0.39590 -0.39205 -0.39045 -0.38612 -0.37605 -0.37371 -0.36736 -0.36253 -0.35839 -0.35330 -0.34929 -0.34341 -0.33180 -0.33046 -0.32373 -0.31798 -0.31245 -0.30424 -0.30152 -0.29079 -0.28720 -0.28299 -0.28000 -0.27591 -0.27251 -0.26867 -0.26462 -0.26057 -0.25373 -0.25183 -0.22009 -0.21762 -0.18202 -0.06375 -0.03233 -0.01728 0.02077 0.04878 0.05743 0.07522 0.09037 0.09178 0.09452 0.10131 0.10326 0.10637 0.11122 0.11653 0.12151 0.12635 0.13200 0.13835 0.14000 0.14553 0.14955 0.15089 0.15432 0.15848 0.16124 0.16466 0.17032 0.17445 0.17574 0.18240 0.18299 0.18553 0.18639 0.18854 0.19320 0.19613 0.20042 0.20764 0.20890 0.21641 0.21737 0.22752 0.22951 0.23190 0.24047 0.24260 0.24676 0.25407 0.26765 0.26870 0.27582 0.28092 0.28465 0.28932 0.29884 0.30265 0.30689 0.31292 0.31460 0.31981 0.32423 0.32814 0.33300 0.33643 0.33713 0.34484 0.34757 0.34944 0.36645 0.37030 0.37785 0.38124 0.38819 0.38982 0.39575 0.40311 0.41035 0.41152 0.42104 0.42462 0.43373 0.43629 0.44239 0.45642 0.46064 0.46692 0.47234 0.47388 0.48030 0.50243 0.50669 0.51256 0.51826 0.53776 0.54267 0.55861 0.57293 0.58379 0.59104 0.59847 0.61675 0.62455 0.63597 0.64119 0.65422 0.66962 0.69799 0.71468 0.72126 0.72506 0.75279 0.78211 0.79509 0.80810 0.83219 0.84318 0.85351 0.86720 0.87104 0.87979 0.89518 0.90482 0.91070 0.92195 0.92389 0.94950 0.96099 0.97138 0.97855 0.99654 1.00549 1.00866 1.02718 1.02997 1.03734 1.06271 1.06316 1.06878 1.07920 1.08870 1.08959 1.10328 1.10545 1.11312 1.12976 1.14171 1.14812 1.16438 1.16719 1.17909 1.18654 1.19719 1.20771 1.23697 1.24985 1.26615 1.27915 1.31198 1.33435 1.34459 1.36875 1.40095 1.47016 1.51280 1.53063 1.54068 1.65429 1.71048 1.81831 22.33014 22.34054 22.49131 22.51209 22.54824 22.56250 22.58735 22.59852 22.61787 22.62173 22.64422 22.65192 22.66822 22.68890 22.70648 22.73424 22.74348 22.80240 41.43098 41.50447 41.51018 41.57404 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 50 O O O O 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 H -0.267263 -0.247712 -0.413678 -0.230993 0.184426 -0.413643 -0.387162 0.477306 -0.726606 -0.792489 -0.346225 -0.360283 -0.390708 -0.412430 -0.409540 -0.389480 0.346728 -0.697683 -0.276526 -0.287294 -0.354821 0.202550 0.192498 0.191465 0.215650 0.196833 0.206841 0.213940 0.222443 0.215294 0.225736 0.216195 0.183873 0.185966 0.193589 0.198953 0.246581 0.222647 0.243943 0.242272 0.209803 0.208617 0.214852 0.229318 0.199070 0.234987 0.201525 0.271579 0.227875 0.381179 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 O O O C C C C C C C C C C C C C C C C C C -0.267263 -0.247712 -0.032499 -0.230993 0.184426 -0.029680 0.025322 0.477306 -0.083382 -0.135264 0.023614 0.032259 -0.144126 -0.189783 -0.165597 -0.147208 0.346728 -0.064411 0.151862 0.149219 0.144633 0.202550 0.00000 -4.58969740e-01 -2.45453068e-01 6.88674295e-02 2.76448574e+02 -1.17574779e+01 1.72740982e+02 -1.30377078e+00 -9.16286254e-01 1.86638072e+02 -9.3704 -6.0305 -0.0009 -0.0008 0.0010 4.3306 9.9468 16.0399 23.7263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1244 15.6701 23.1063 29.0617 42.8702 47.4946 56.7138 72.5905 90.1322 97.6194 100.6771 116.2779 126.4234 145.8654 194.1981 218.8265 223.0250 225.5621 236.2398 251.7365 254.7143 275.2453 296.0493 306.6714 321.2562 346.1408 359.2301 397.1946 414.3909 416.3895 436.6456 467.1697 482.1456 495.1459 502.0079 549.7598 564.6882 619.6785 632.3230 637.4078 667.1661 722.5033 736.0141 747.2158 779.2303 797.4019 816.5423 822.7236 832.9267 836.3832 854.1791 895.2082 908.0097 917.0498 932.0604 938.7051 957.8885 965.4398 993.0883 995.0666 1002.1293 1017.2731 1018.0469 1025.9464 1039.0278 1060.1106 1070.0202 1074.4337 1098.3218 1099.4969 1120.0217 1126.8202 1127.3050 1164.2771 1186.1300 1196.4884 1198.9843 1204.5274 1230.1285 1238.5484 1241.1701 1247.3383 1254.1550 1263.9924 1279.5537 1284.7698 1302.6602 1305.7958 1311.3952 1343.8226 1350.0903 1352.8919 1359.9405 1372.2271 1376.3859 1388.3240 1395.6404 1396.8124 1414.8620 1426.4945 1455.1573 1458.4513 1463.5091 1466.0654 1467.5702 1468.4593 1471.4303 1475.8197 1480.2352 1484.3722 1487.8743 1495.0796 1502.1724 1579.7983 1621.4694 1675.4132 2946.1029 2948.6761 2954.5237 2961.1162 2965.2143 2966.2981 2969.4821 2970.7023 2973.1153 2977.9349 2988.8414 3001.0347 3018.8114 3030.0902 3040.2699 3041.1997 3063.4931 3066.9806 3069.1753 3069.3385 3074.2209 3074.8804 3078.1876 3122.0112 3146.6550 3158.3391 3168.7528 3513.1375 4.8370 5.5083 4.3755 5.0044 2.2172 2.6205 3.8368 3.6959 3.3542 3.7889 6.5278 3.2171 1.9120 3.5178 3.0339 1.5796 1.5715 1.2298 2.6212 3.0736 3.9115 3.4679 2.5018 1.1052 3.1929 2.9042 2.7144 3.5982 2.9785 3.6002 3.6749 2.9174 1.8226 3.0354 3.5455 3.0822 2.5299 2.1513 5.2862 2.4675 3.9810 1.0875 2.7199 1.2764 4.2333 2.8554 1.5784 1.4368 3.2565 1.5832 2.0076 1.8551 3.4345 1.7492 1.4644 1.3682 1.3256 1.3594 1.5807 1.9857 2.8738 2.5346 2.6421 2.6950 2.6059 2.0599 1.6956 2.2349 2.6818 2.0132 2.0392 3.1168 1.7114 2.5080 1.3503 1.7922 1.0862 2.3462 2.3883 1.1448 1.5114 1.5031 1.4244 1.3117 1.3664 1.0538 1.3495 1.3592 1.3535 1.4770 1.6450 1.4225 3.3704 1.4690 1.2319 1.2174 1.5082 1.2616 3.2804 1.0918 1.0729 1.1120 1.0703 1.0632 1.0826 1.0632 1.0685 1.0427 1.0726 1.0569 1.0885 1.0640 2.2553 6.9983 6.3627 8.7174 1.0676 1.0589 1.0586 1.0561 1.0587 1.0615 1.0358 1.0366 1.0578 1.0371 1.0971 1.0993 1.1032 1.1041 1.1028 1.1043 1.0998 1.1006 1.0990 1.0993 1.0997 1.0918 1.0986 1.0879 1.0869 1.0936 1.0958 1.0642 0.0002 0.0008 0.0014 0.0025 0.0024 0.0035 0.0073 0.0115 0.0161 0.0213 0.0390 0.0256 0.0180 0.0441 0.0674 0.0446 0.0461 0.0369 0.0862 0.1148 0.1495 0.1548 0.1292 0.0612 0.1941 0.2050 0.2064 0.3345 0.3013 0.3678 0.4128 0.3751 0.2496 0.4385 0.5264 0.5489 0.4753 0.4867 1.2453 0.5907 1.0440 0.3345 0.8681 0.4199 1.5145 1.0697 0.6200 0.5730 1.3311 0.6525 0.8630 0.8759 1.6684 0.8667 0.7495 0.7103 0.7166 0.7466 0.9185 1.1585 1.7004 1.5454 1.6134 1.6713 1.6575 1.3639 1.1438 1.5201 1.9061 1.4339 1.5072 2.3317 1.2814 2.0030 1.1193 1.5116 0.9200 2.0056 2.1293 1.0347 1.3718 1.3779 1.3200 1.2347 1.3181 1.0248 1.3492 1.3655 1.3714 1.5715 1.7667 1.5340 3.6726 1.6297 1.3750 1.3825 1.7309 1.4503 3.8690 1.3089 1.3385 1.3936 1.3506 1.3464 1.3737 1.3508 1.3631 1.3380 1.3847 1.3721 1.4198 1.4013 2.9985 10.2907 9.8561 14.4172 5.4597 5.4243 5.4444 5.4558 5.4844 5.5032 5.3813 5.3899 5.5093 5.4188 5.7745 5.8331 5.9234 5.9729 6.0058 6.0179 6.0815 6.0997 6.0996 6.1015 6.1237 6.0818 6.1331 6.2475 6.3409 6.4272 6.4828 7.7388 0.1466 0.8183 0.4962 0.1058 0.2522 0.2673 0.4548 0.7163 0.4922 1.7990 2.4015 1.9629 0.0506 1.1143 0.3895 0.5171 0.1174 0.0818 1.3832 3.2515 4.1730 0.7651 8.2449 0.0746 1.7461 0.6185 0.6797 8.6478 1.1316 6.5047 3.4698 2.8893 24.3870 6.5223 20.4178 4.8430 12.8987 82.2921 10.4918 70.0279 18.6583 10.9630 1.8362 0.7026 4.3138 2.2222 18.8980 5.9666 5.7647 55.7028 0.3286 9.5751 75.7610 2.6083 1.3094 0.7840 0.1646 0.1192 0.7318 32.8253 16.8822 20.2015 45.7561 395.1840 23.4104 2.1123 2.7143 1.3969 8.5651 8.1071 12.6352 41.4115 5.3990 4.6315 119.0746 2.0343 4.2279 6.6133 177.5440 25.6535 7.3969 5.4331 12.2142 8.4830 6.1156 0.1294 1.6403 25.8768 3.4198 2.3983 0.5164 4.5125 3.5012 20.8665 25.5675 12.4482 1.6938 21.2593 1.5309 28.5522 1.2193 53.4379 0.1185 1.0658 22.8550 5.0663 3.1137 11.9594 1.2557 8.6329 16.1788 25.6033 130.2926 4.1299 52.1466 202.1990 35.9060 4.5506 29.0286 28.7462 19.5407 37.2078 28.7903 42.3484 89.2694 33.3123 3.2597 10.3893 0.9489 37.1689 26.5301 85.1359 7.2142 67.4049 120.0441 48.9535 38.7445 8.7161 46.5280 22.4808 8.6458 20.3185 7.4555 23.4580 8 8 8 8 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 1 -0.01 0.09 0.04 -0.09 -0.01 0.04 -0.13 -0.16 -0.05 -0.05 -0.09 -0.04 -0.02 0.01 -0.01 0.01 -0.01 -0.03 0.09 -0.01 -0.01 -0.02 0.05 0.00 -0.07 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