Gaussian 09 GINC-KIMIK2032 CBGUSER 000200202 EM64L-G09RevD.01 5-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 260.2053999999998 0 1 AuxInfo=1/0/N:20,21,16,17,19,18,13,14,15,12,8,5,9,6,10,7,4,11,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:51O1NNC3CCC3C3CC3C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4s7;s3;s4;s1s2s9;s7;s3;s3;s10s12;s6;s6;s2;s10;s13;s14;s5;s5;s6;s8;s9;s9;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4451.inp" -scrdir="/scratch/" chk=000200202.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 000200202 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R51 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 5 11 18 9 13 14 5 8 10 22 23 7 16 17 24 8 12 25 11 26 27 15 19 15 28 20 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.2288 1.4869 1.3876 1.4776 1.4958 1.5044 1.5021 1.5115 1.4013 1.4083 1.1108 1.1223 1.517 1.5342 1.5343 1.121 1.4003 1.4024 1.0945 1.5303 1.1152 1.1129 1.4037 1.4964 1.3957 1.0884 1.5285 1.1109 1.1158 1.5292 1.1115 1.1144 1.0883 1.0956 1.0946 1.0966 1.0968 1.0947 1.0953 1.1081 1.1071 1.1027 1.0975 1.1042 1.0992 1.0986 1.0954 1.0953 1.0978 1.0958 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 A93 5 5 11 9 9 13 5 5 8 2 2 2 4 4 22 7 7 7 16 16 17 6 6 8 4 4 7 3 3 3 11 11 26 4 4 15 1 1 2 7 7 15 3 3 3 20 20 29 3 3 3 21 21 31 10 10 12 6 6 6 34 34 35 6 6 6 37 37 38 2 2 2 40 40 41 10 10 10 43 43 44 13 13 13 46 46 47 14 14 14 49 49 50 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 11 18 18 13 14 14 8 10 10 4 22 23 22 23 23 16 17 24 17 24 24 8 12 12 7 25 25 11 26 27 26 27 27 15 19 19 2 9 9 15 28 28 20 29 30 29 30 30 21 31 32 31 32 32 12 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 119.3337 117.5867 122.7829 110.5085 110.7157 111.1874 117.7737 122.3188 119.9074 111.1062 109.303 108.2793 112.2332 109.7593 105.9612 110.4042 110.5448 108.8833 111.2626 107.8301 107.8105 121.0605 120.0021 118.9372 121.0047 119.0206 119.974 110.2165 113.5952 109.388 107.3268 109.8068 106.3942 118.9076 121.7064 119.3855 120.0044 120.4258 119.5656 120.3662 120.1315 119.5023 109.6512 112.8076 108.5676 110.4425 109.1162 106.1285 110.4576 112.8194 107.7092 110.1523 109.0072 106.527 120.8717 119.7401 119.3882 111.199 111.2461 111.7327 107.8812 107.2247 107.3454 111.7047 111.1992 111.1892 107.3187 107.3131 107.91 110.0024 110.7151 111.3251 108.6264 108.5436 107.539 112.4717 111.3989 111.0559 106.9563 106.9444 107.7499 110.8494 112.2166 110.8056 107.0899 107.7626 107.9217 110.9797 112.1264 110.8539 107.2451 107.741 107.6957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 18 18 18 5 5 18 18 5 5 5 11 11 11 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 8 8 8 10 10 10 5 5 10 10 5 5 8 8 16 16 17 17 24 24 7 7 7 17 17 17 24 24 24 7 7 7 16 16 16 24 24 24 6 6 12 12 6 6 8 8 3 3 26 26 27 27 4 4 19 19 4 4 4 15 15 15 7 7 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 11 11 11 11 18 18 18 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 8 8 8 8 10 10 10 10 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 8 12 12 12 12 11 11 11 11 11 11 15 15 15 15 19 19 19 19 19 19 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 4 22 23 4 22 23 1 9 1 9 40 41 42 40 41 42 11 26 27 11 26 27 20 29 30 20 29 30 21 31 32 21 31 32 2 22 23 2 22 23 7 25 7 25 15 19 15 19 8 12 8 12 8 12 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 4 25 4 25 15 28 15 28 1 2 1 2 1 2 12 33 12 33 43 44 45 43 44 45 10 33 10 33 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 97.8571 -137.7447 -22.7493 -76.0625 48.3357 163.3311 4.2377 -175.0231 177.8263 -1.4345 -128.8379 -8.7682 110.8025 57.468 177.5376 -62.8917 -68.9484 51.5277 170.2278 167.409 -72.1149 46.5852 160.473 -75.989 41.3437 -76.1573 47.3807 164.7134 -73.4461 50.3261 167.6056 163.3028 -72.925 44.3545 -79.7038 157.5733 40.0249 100.2004 -22.5225 -140.0708 -179.4457 0.8501 0.6476 -179.0566 179.2437 -0.525 -0.854 179.3773 -62.6145 117.241 60.9317 -119.2128 179.1881 -0.9565 -55.4469 -175.7214 64.323 -178.5764 61.1491 -58.8064 63.3936 -56.8809 -176.8364 -64.3026 175.8268 55.554 58.7463 -61.1243 178.6029 176.7881 56.9175 -63.3553 179.8008 -0.4979 -0.0562 179.6452 179.8238 -0.1363 -0.3177 179.7222 112.1621 -68.5802 -12.0123 167.2453 -127.2652 51.9924 0.4882 -179.5307 -179.7376 0.2435 -168.2616 -48.1909 71.9234 11.9708 132.0414 -107.8442 0.0992 -179.8819 -179.9405 0.0783 -51.6435 68.0415 -171.2431 -176.5598 -56.8748 63.8405 67.1475 -173.1675 -52.4521 -53.3587 66.5528 -173.0483 -178.6566 -58.7451 61.6538 64.798 -175.2904 -54.8916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 306 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 51 51 51 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= 86436 LenC2= 15158 LenP2D= 46580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.95D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00228 0.00312 0.00317 0.00359 0.00398 0.00439 0.00559 0.00576 0.00597 0.00646 0.00672 0.00851 0.01008 0.01422 0.01496 0.01648 0.02043 0.02071 0.02092 0.02100 0.02123 0.02200 0.02244 0.02462 0.03642 0.03794 0.04135 0.04524 0.04865 0.05167 0.05373 0.05387 0.05462 0.05469 0.05480 0.05482 0.05531 0.05543 0.05674 0.05681 0.05696 0.05955 0.06298 0.06432 0.07077 0.07234 0.07262 0.07641 0.09325 0.09550 0.10154 0.10243 0.12895 0.12981 0.13284 0.13640 0.15483 0.15738 0.15809 0.15889 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16017 0.16024 0.16054 0.16065 0.16087 0.16226 0.16358 0.16977 0.18294 0.19225 0.19570 0.22139 0.22381 0.23293 0.23455 0.24267 0.24465 0.24605 0.24861 0.25006 0.25132 0.25437 0.26860 0.28743 0.28969 0.29038 0.29353 0.29609 0.29716 0.30699 0.31119 0.31335 0.31571 0.31755 0.31985 0.32069 0.32202 0.32355 0.32424 0.32506 0.32665 0.32888 0.32924 0.33232 0.33361 0.33477 0.33753 0.33785 0.33841 0.33908 0.33952 0.33981 0.34049 0.34085 0.34174 0.34181 0.34213 0.34249 0.34277 0.34283 0.34365 0.34452 0.34583 0.34778 0.34960 0.35045 0.35852 0.39531 0.41485 0.42261 0.45426 0.45535 0.46251 0.47545 0.50123 0.85570 RFO step: Lambda=-1.29292151D-07. 1 2 3 0.00150492 0.00000118 0.00000000 0.00000081 0.00000005 0.00000005 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 R51 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 A91 A92 A93 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 2.41493 2.80976 2.62013 2.78426 2.81496 2.82392 2.81924 2.89028 2.67646 2.69622 2.08698 2.08739 2.89352 2.93358 2.93367 2.09601 2.67520 2.67670 2.07373 2.91116 2.10639 2.09038 2.67955 2.87727 2.66804 2.07374 2.90940 2.11473 2.08735 2.91170 2.11757 2.08684 2.07327 2.08801 2.09041 2.08936 2.08995 2.09021 2.08848 2.07998 2.09063 2.09318 2.08522 2.09156 2.09116 2.08660 2.08797 2.08949 2.08734 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2.09159 2.09117 2.08661 2.08799 2.08946 2.08736 2.08802 2.08909 2.06960 2.03734 2.17062 1.94406 1.94169 1.95746 2.05700 2.13508 2.09109 1.96821 1.88525 1.84922 1.94143 1.91956 1.89663 1.94718 1.94913 1.87587 1.93117 1.87901 1.87786 2.11825 2.11141 2.05351 2.13256 2.05698 2.09359 1.99509 1.95751 1.89179 1.83509 1.90122 1.87925 2.05868 2.13769 2.08681 2.12780 2.08698 2.06811 2.10739 2.08616 2.08964 1.97186 1.93618 1.87792 1.92173 1.89735 1.85407 1.98430 1.93476 1.87413 1.91344 1.89091 1.86130 2.12314 2.07626 2.08378 1.94034 1.93042 1.93672 1.89091 1.88096 1.88244 1.93539 1.92999 1.94115 1.88048 1.88389 1.89093 1.90903 1.90525 1.94172 1.88373 1.93711 1.88573 1.92909 1.95738 1.95503 1.87493 1.87424 1.86898 1.92258 1.96460 1.91972 1.88673 1.89404 1.87417 1.92770 1.96372 1.91921 1.89008 1.88942 1.87137 1.84039 -2.29011 -0.26030 -1.19244 0.96025 2.99005 0.01676 -3.09884 3.04063 -0.07497 -2.83065 -0.77315 1.30630 0.42668 2.48418 -1.71955 -1.05634 1.03050 3.10290 3.02891 -1.16743 0.90496 2.80457 -1.31099 0.71016 -1.28942 0.87821 2.89935 -1.24622 0.91869 2.94555 2.84647 -1.27180 0.75505 -1.08381 3.07823 0.97605 2.06264 -0.05851 -2.16069 -3.14062 -0.01084 -0.00375 3.12602 3.13973 0.00389 0.00309 -3.13275 -1.09267 2.04169 1.07870 -2.07013 3.13446 -0.01436 -1.00361 -3.10512 1.08957 3.09817 0.99666 -1.09183 1.05056 -1.05096 -3.13945 -1.10391 3.09439 0.99260 1.07639 -1.00850 -3.11028 3.12471 1.03982 -1.06196 3.13572 0.00619 0.00112 -3.12840 -3.13255 0.00615 0.00207 3.14078 2.08029 -1.08666 -0.07403 3.04220 -2.08413 1.03210 0.00004 3.14100 3.13606 -0.00617 -3.10400 -1.01228 1.08990 0.04343 2.13516 -2.04585 -0.00268 3.13955 -3.14138 0.00085 -0.97689 1.13016 -3.06391 3.13078 -1.04535 1.04375 1.10635 -3.06978 -0.98068 -0.98331 1.13103 -3.06750 3.12346 -1.04538 1.03927 1.09857 -3.07026 -0.98562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000016 0.007091 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.904973e-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 R51 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 5 11 18 9 13 14 5 8 10 22 23 7 16 17 24 8 12 25 11 26 27 15 19 15 28 20 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.2779 1.4869 1.3865 1.4734 1.4896 1.4944 1.4919 1.5295 1.4163 1.4268 1.1044 1.1046 1.5312 1.5524 1.5524 1.1092 1.4157 1.4164 1.0974 1.5405 1.1147 1.1062 1.418 1.5226 1.4119 1.0974 1.5396 1.1191 1.1046 1.5408 1.1206 1.1043 1.0971 1.1049 1.1062 1.1056 1.106 1.1061 1.1052 1.1007 1.1063 1.1077 1.1035 1.1068 1.1066 1.1042 1.1049 1.1057 1.1046 1.1049 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A91 A92 A93 5 5 11 9 9 13 5 5 8 2 2 2 4 4 22 7 7 7 16 16 17 6 6 8 4 4 7 3 3 3 11 11 26 4 4 15 1 1 2 7 7 15 3 3 3 20 20 29 3 3 3 21 21 31 10 10 12 6 6 6 34 34 35 6 6 6 37 37 38 2 2 2 40 40 41 10 10 10 43 43 44 13 13 13 46 46 47 14 14 14 49 49 50 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 11 18 18 13 14 14 8 10 10 4 22 23 22 23 23 16 17 24 17 24 24 8 12 12 7 25 25 11 26 27 26 27 27 15 19 19 2 9 9 15 28 28 20 29 30 29 30 30 21 31 32 31 32 32 12 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 118.5791 116.7126 124.3917 111.374 111.2486 112.152 117.8581 122.3289 119.8124 112.773 108.0133 105.9563 111.2333 109.9819 108.6696 111.5606 111.6803 107.4803 110.647 107.6618 107.5922 121.3676 120.9735 117.6577 122.1842 117.8499 119.9625 114.3001 112.1534 108.3959 105.1416 108.9424 107.6734 117.9535 122.4816 119.5641 121.9054 119.5778 118.4996 120.7475 119.5238 119.7285 112.9916 110.934 107.5893 110.1089 108.7031 106.2302 113.6943 110.8525 107.3799 109.6332 108.3367 106.6469 121.6444 118.9619 119.3937 111.1722 110.6049 110.9634 108.3432 107.772 107.858 110.8912 110.5777 111.2188 107.7451 107.9382 108.3436 109.3974 109.1708 111.2445 107.9179 110.9833 108.0424 110.5279 112.1504 112.0116 107.4231 107.3887 107.088 110.1564 112.5734 109.9863 108.1059 108.5167 107.3763 110.4489 112.514 109.9625 108.2968 108.2561 107.2172 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 18 18 18 5 5 18 18 5 5 5 11 11 11 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 8 8 8 10 10 10 5 5 10 10 5 5 8 8 16 16 17 17 24 24 7 7 7 17 17 17 24 24 24 7 7 7 16 16 16 24 24 24 6 6 12 12 6 6 8 8 3 3 26 26 27 27 4 4 19 19 4 4 4 15 15 15 7 7 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 5 5 5 5 5 11 11 11 11 18 18 18 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 8 8 8 8 10 10 10 10 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 8 12 12 12 12 11 11 11 11 11 11 15 15 15 15 19 19 19 19 19 19 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 4 22 23 4 22 23 1 9 1 9 40 41 42 40 41 42 11 26 27 11 26 27 20 29 30 20 29 30 21 31 32 21 31 32 2 22 23 2 22 23 7 25 7 25 15 19 15 19 8 12 8 12 8 12 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 4 25 4 25 15 28 15 28 1 2 1 2 1 2 12 33 12 33 43 44 45 43 44 45 10 33 10 33 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 105.4548 -131.2096 -14.9096 -68.3702 54.9654 171.2655 0.9426 -177.5434 174.2558 -4.2301 -162.2755 -44.3883 74.7536 24.2976 142.1848 -98.6733 -60.4732 59.0829 177.8236 173.6082 -66.8358 51.905 160.7151 -75.0782 40.7197 -73.8672 50.3395 166.1375 -71.3805 52.6622 168.7942 163.133 -72.8243 43.3077 -62.1597 176.3119 55.8675 118.1238 -3.4047 -123.849 -179.9317 -0.6119 -0.2078 179.1121 179.8818 0.2142 0.1707 -179.4969 -62.6022 116.976 61.8059 -118.6158 179.5934 -0.8284 -57.4891 -177.8984 62.4394 177.525 57.1156 -62.5465 60.206 -60.2033 -179.8654 -63.224 177.3197 56.8971 61.6941 -57.7622 -178.1848 179.0558 59.5995 -60.8231 179.6536 0.3478 0.0619 -179.244 -179.4775 0.358 0.1159 179.9514 119.2243 -62.2536 -4.198 174.3241 -119.3732 59.1489 0.0035 179.9674 179.6812 -0.3549 -177.8367 -57.9932 62.4554 2.5009 122.3444 -117.207 -0.1501 179.8862 -179.9852 0.051 -55.9221 64.8156 -175.4918 179.4206 -59.8416 59.851 63.4325 -175.8297 -56.1371 -56.361 64.787 -175.7767 178.9389 -59.9131 59.5233 62.9206 -175.9314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 AuxInfo=1/0/N:20,21,16,17,19,18,13,14,15,12,8,5,9,6,10,7,4,11,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:51O1NNC3CCC3C3CC3C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4s7;s3;s4;s1s2s9;s7;s3;s3;s10s12;s6;s6;s2;s10;s13;s14;s5;s5;s6;s8;s9;s9;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4805872 0.1514814 0.1356880 -9.92204 -9.91985 -9.91780 -9.91239 -9.90205 -9.89835 -9.89650 -9.89392 -9.88997 -9.88826 -9.88800 -9.88377 -9.88351 -9.87606 -9.87000 -9.86957 -0.95648 -0.84443 -0.83297 -0.78134 -0.73024 -0.69441 -0.68838 -0.68122 -0.67433 -0.63928 -0.62824 -0.61214 -0.60798 -0.59836 -0.55778 -0.54245 -0.52706 -0.51522 -0.49945 -0.47496 -0.45217 -0.43909 -0.43105 -0.42404 -0.42239 -0.40307 -0.40116 -0.39270 -0.38710 -0.38231 -0.37879 -0.37680 -0.37021 -0.36247 -0.36138 -0.35738 -0.35188 -0.34307 -0.33443 -0.33191 -0.32942 -0.32761 -0.32469 -0.32025 -0.31273 -0.31225 -0.31040 -0.30099 -0.29512 -0.28988 -0.28510 -0.28472 -0.27425 -0.26851 -0.21794 -0.20227 -0.19116 -0.18899 -0.16988 -0.03124 -0.02092 -0.00984 0.06850 0.07671 0.08238 0.08656 0.09025 0.10027 0.10215 0.10841 0.11132 0.11406 0.11786 0.11904 0.12265 0.12897 0.13083 0.13127 0.13736 0.14221 0.15131 0.15471 0.15599 0.15658 0.16186 0.16430 0.16807 0.17037 0.17770 0.18487 0.18618 0.18809 0.19011 0.19191 0.19754 0.20071 0.20140 0.20631 0.20749 0.21044 0.21433 0.22691 0.22923 0.23359 0.23362 0.23907 0.24082 0.25047 0.25930 0.26778 0.27153 0.28042 0.28542 0.29398 0.29780 0.30428 0.30592 0.30739 0.31052 0.31454 0.32393 0.32977 0.33229 0.33877 0.34385 0.34878 0.35904 0.36139 0.36879 0.37426 0.38306 0.38488 0.39643 0.40029 0.40143 0.40972 0.41698 0.41856 0.42479 0.43654 0.43962 0.44818 0.45286 0.45408 0.45652 0.46708 0.47083 0.48305 0.48930 0.49558 0.50126 0.51689 0.52320 0.54861 0.55537 0.56321 0.57053 0.58087 0.59667 0.60013 0.62621 0.63348 0.64819 0.67119 0.68025 0.68507 0.72496 0.73239 0.73968 0.76818 0.77453 0.80464 0.82204 0.83298 0.84652 0.85162 0.87794 0.89375 0.90023 0.90865 0.91865 0.92757 0.95752 0.96634 0.96997 0.98054 0.98716 0.99205 1.02553 1.02843 1.03913 1.04275 1.05024 1.06311 1.06984 1.09176 1.09822 1.10533 1.10966 1.11490 1.12416 1.13390 1.13627 1.14269 1.15077 1.15870 1.16208 1.17227 1.18739 1.19157 1.21513 1.21744 1.22257 1.23677 1.25039 1.26562 1.30142 1.30729 1.33624 1.36407 1.37739 1.39270 1.42023 1.43569 1.50392 1.54595 1.59084 1.76380 22.34479 22.45617 22.52799 22.55902 22.56729 22.58191 22.58590 22.62583 22.64064 22.64247 22.64630 22.65267 22.66069 22.66493 22.70408 22.72852 22.75718 22.84562 31.52501 31.53861 41.60205 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 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 -18.71740 -14.01881 -13.99363 -9.98221 -9.92466 -9.92204 -9.91985 -9.91780 -9.91239 -9.90205 -9.89835 -9.89650 -9.89392 -9.88997 -9.88826 -9.88800 -9.88377 -9.88351 -9.87606 -9.87000 -9.86957 -0.95648 -0.84443 -0.83297 -0.78134 -0.73024 -0.69441 -0.68838 -0.68122 -0.67433 -0.63928 -0.62824 -0.61214 -0.60798 -0.59836 -0.55778 -0.54245 -0.52706 -0.51522 -0.49945 -0.47496 -0.45217 -0.43909 -0.43105 -0.42404 -0.42239 -0.40307 -0.40116 -0.39270 -0.38710 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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 50 H 1S 2S 51 H 1S 2S 1 1.0149 -2.4449 -1.8213 3.2132 -118.6906 -128.6673 -129.4142 -0.5035 -1.7032 -4.5162 6.9001 -3.0766 -3.8235 -0.5035 -1.7032 -4.5162 6.2227 -109.0032 30.3985 -30.6055 -20.9812 -18.4797 -0.2794 -34.5197 1.1157 1.0057 -7971.1259 -2336.0774 -1127.3110 477.5803 22.2507 446.2476 68.4952 -37.8928 89.9345 -1729.7113 -1551.4397 -594.8980 35.3964 -8.4602 150.0249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:20,21,16,17,19,18,13,14,15,12,8,5,9,6,10,7,4,11,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:51O1NNC3CCC3C3CC3C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4s7;s3;s4;s1s2s9;s7;s3;s3;s10s12;s6;s6;s2;s10;s13;s14;s5;s5;s6;s8;s9;s9;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4491645 0.1522854 0.1335666 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= 259 260 260 260 260 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 86436 LenC2= 15132 LenP2D= 46374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.03D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 258 259 259 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -886.915220585840 -886.975015868329 -0.059795282489 -887.246260816714 -0.271244948385 -885.734840882997 1.511419933717 -887.242665109444 -1.507824226446 -887.413129874594 -0.170464765150 -887.416840200144 -0.003710325550 -887.417591910442 -0.000751710298 -887.417838232565 -0.000246322124 -887.417852022860 -0.000013790294 -887.417802868798 0.000049154061 -887.417803037402 -0.000000168603 -887.417802936910 0.000000100491 -887.417803668670 -0.000000731759 -887.417803749082 -0.000000080413 -887.417803750479 -0.000000001397 -887.417803750558 -0.000000000079 -887.417803750612 -0.000000000055 -887.417803751 18 8.834695240599e+02 -5.548166357063e+03 2.034900307283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.99296777e-01 -9.61898770e-01 -7.16536322e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014957293 0.057767950 0.036295574 0.005010186 -0.012510684 -0.003070551 0.006872108 0.015037282 -0.004375386 0.003543925 0.002184795 0.005973756 0.006757907 0.004538935 0.014329519 -0.006503320 -0.000257008 -0.003705466 -0.007634985 0.007407861 -0.006146713 0.002104105 0.006475711 0.000958417 -0.000132656 -0.008965833 -0.006134279 -0.002917361 -0.005623804 -0.002634193 0.005554850 -0.039432927 -0.025222568 -0.004773346 0.000049318 -0.002102307 -0.010249733 -0.006688661 0.004179414 0.000625999 -0.009475563 0.008186411 -0.002240415 -0.003991787 -0.001544906 -0.002289139 0.003099771 0.003124896 0.001761283 0.002600068 -0.003412347 0.005940271 -0.002053028 0.000641960 0.004533112 -0.010904226 0.002775753 0.000901985 -0.001410694 0.003536817 0.001706980 -0.002501146 -0.002277425 0.001330821 0.001628943 -0.004745155 0.001807130 -0.006239735 -0.010664077 0.006228022 -0.001109211 0.003743802 0.001192347 0.000027491 0.001475690 0.000313769 -0.000905365 0.003225445 0.001692202 -0.000659175 0.004685552 -0.004796166 0.002032658 -0.002863753 0.001148150 0.002880745 -0.003418150 0.003595379 -0.002634854 -0.005543833 -0.000639532 0.004779512 -0.000053730 -0.005626234 0.001933668 -0.002105983 -0.002357373 -0.005255864 -0.001085198 -0.004442407 -0.002885145 0.003578702 -0.002646681 0.006985114 -0.002385927 0.005628129 0.000166262 0.002120948 0.004663080 0.000361285 0.003713786 -0.002844021 0.006961798 -0.002024361 0.000710241 -0.003737753 -0.005504878 -0.002175403 0.002271708 -0.000938558 0.005243576 0.006943539 -0.000533381 -0.001014037 -0.000945083 -0.003209804 -0.003545630 -0.001187430 -0.002418246 -0.004450346 -0.003614214 0.002799633 0.001272719 -0.002485886 0.005461605 -0.003924031 -0.001787966 0.000195187 0.005838108 -0.000893024 -0.002485441 0.003461784 0.002853859 0.005502422 0.000253132 -0.003126156 0.003297850 -0.003869503 0.002493734 -0.003889683 0.004338313 -0.000199786 -0.005306840 0.057767950 0.008140272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.434478560321 -887.434544070055 -0.000065509734 -887.434543230713 0.000000839342 -887.434544386359 -0.000001155646 -887.434544449547 -0.000000063189 -887.434544475823 -0.000000026275 -887.434544477036 -0.000000001214 -887.434544477234 -0.000000000197 -887.434544477248 -0.000000000015 -887.434544477 9 8.827430295701e+02 -5.512237914031e+03 2.017270111643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -18.720796 -14.027134 -13.994766 -9.988283 -9.924593 -9.924454 -9.922181 -9.917304 -9.916104 -9.909050 -9.905059 -9.901591 -9.900884 -9.895712 -9.894384 -9.892506 -9.889440 -9.889287 -9.882981 -9.877672 -9.875068 -0.934193 -0.846622 -0.837099 -0.775255 -0.725537 -0.692798 -0.688392 -0.677232 -0.673654 -0.639761 -0.632161 -0.612778 -0.605958 -0.598562 -0.561596 -0.541897 -0.527772 -0.515090 -0.498099 -0.479071 -0.450473 -0.436294 -0.431698 -0.424242 -0.415344 -0.403707 -0.401900 -0.393121 -0.386682 -0.383087 -0.379026 -0.372916 -0.369690 -0.363936 -0.357402 -0.354878 -0.347435 -0.341310 -0.337376 -0.336133 -0.331783 -0.329961 -0.322391 -0.322153 -0.316496 -0.315034 -0.310549 -0.301465 -0.296093 -0.291486 -0.288923 -0.284832 -0.275495 -0.272360 -0.216616 -0.203468 -0.195661 -0.190147 -0.169573 -0.035446 -0.025627 -0.019483 0.072682 0.075930 0.081324 0.082667 0.088942 0.097094 0.102848 0.106260 0.107785 0.112376 0.114874 0.119113 0.120548 0.123830 0.128183 0.132840 0.136619 0.143022 0.145642 0.149846 0.152821 0.156699 0.159317 0.160972 0.167903 0.168942 0.174097 0.175790 0.178141 0.184595 0.186974 0.189851 0.190648 0.195182 0.196744 0.198613 0.201063 0.206416 0.206867 0.217083 0.220750 0.225274 0.225941 0.230863 0.235940 0.243856 0.245797 0.256409 0.272102 0.278298 0.279984 0.286495 0.288784 0.294764 0.297689 0.302815 0.303624 0.311515 0.315287 0.316800 0.326293 0.335575 0.337870 0.342081 0.353667 0.358790 0.359399 0.368494 0.374863 0.378004 0.381946 0.388415 0.393411 0.398992 0.404225 0.408356 0.414484 0.421216 0.433678 0.436162 0.441614 0.444402 0.455081 0.456625 0.470669 0.472808 0.475029 0.486899 0.496054 0.503106 0.512269 0.520814 0.536452 0.551647 0.558000 0.570619 0.575397 0.592295 0.606318 0.613858 0.645600 0.652094 0.669697 0.681207 0.710718 0.724800 0.735868 0.759194 0.774198 0.792648 0.803432 0.833818 0.843805 0.855343 0.883922 0.891027 0.896621 0.914069 0.918608 0.927691 0.950828 0.960915 0.967876 0.970017 0.983712 0.985443 0.989186 1.011443 1.018620 1.028755 1.042793 1.056789 1.064196 1.070358 1.084671 1.090433 1.094116 1.099241 1.119363 1.124256 1.129122 1.132410 1.137932 1.148139 1.151518 1.169116 1.178460 1.190729 1.207235 1.213579 1.217910 1.221043 1.241812 1.242809 1.264541 1.290825 1.315415 1.363672 1.366572 1.387748 1.395869 1.423807 1.491216 1.527919 1.566517 1.775136 22.341628 22.451260 22.526733 22.556121 22.565229 22.572179 22.582552 22.620908 22.631377 22.632064 22.638829 22.646937 22.653673 22.656658 22.693327 22.715310 22.744345 22.825443 31.513913 31.536504 41.596354 29.117523 22.046460 22.049890 15.957081 15.956450 15.956121 15.958931 15.956956 15.958770 15.955578 15.954397 15.958801 15.954831 15.954630 15.954676 15.955837 15.952558 15.957065 15.957047 15.957190 15.957148 2.385778 2.071076 1.757912 1.482385 1.421734 1.502223 1.393678 1.438058 1.513403 1.564106 1.601548 1.511015 1.349434 1.511539 1.386663 1.414837 1.502927 1.423164 1.339155 1.411294 1.184957 1.110077 1.184510 1.169079 1.268700 1.217818 1.088278 1.353934 1.099615 1.121556 1.135152 0.978777 1.139640 1.109758 1.024620 1.179584 1.167502 1.242752 1.225243 1.192729 1.429756 1.013393 1.551657 1.480778 1.359534 1.231975 1.260450 1.094864 1.313547 1.436709 1.214321 1.183722 1.302146 1.426435 1.300774 1.297905 1.908615 2.263602 1.697181 1.491456 1.531877 1.987455 1.068030 1.213102 1.217001 1.118583 1.409493 1.139233 1.263743 1.097184 1.194462 1.273283 1.064218 1.464017 1.033387 1.004063 1.127419 1.231986 1.159997 1.303180 1.097765 1.163041 1.174391 1.080876 1.033746 1.151797 1.125525 1.189559 1.101475 1.259100 1.298433 1.169111 1.272375 1.137331 1.282672 1.198364 1.087475 1.235017 1.136887 1.292235 1.400246 1.356366 1.450498 1.236747 1.274352 1.273587 1.254779 1.120789 1.437878 1.493440 1.556886 1.313006 1.499642 1.838630 1.760372 1.439710 1.362546 1.513775 1.446034 1.691740 1.510152 1.539536 1.755258 2.008288 1.156752 1.818921 1.544778 1.672488 1.921128 1.937759 2.285381 1.886128 1.946008 2.034510 1.996371 2.073599 2.129410 2.211782 2.014243 2.010129 2.017575 2.210859 2.131423 2.360951 2.041949 2.316237 2.118316 2.302949 2.138671 2.466490 1.986821 2.549849 1.870435 1.814410 1.715975 2.105208 1.947540 2.006434 1.942651 1.897845 2.376761 2.128693 3.207511 2.386578 2.191988 2.333787 2.292396 2.157725 2.317427 2.281718 2.337745 2.510606 2.487087 2.551712 2.568872 2.807154 2.764214 3.034194 2.900954 2.995767 2.933811 2.941668 2.921354 3.017135 2.832770 2.955077 2.932684 2.862467 2.790118 2.838105 2.733284 2.834131 2.581624 2.685995 2.702054 2.674273 2.715102 2.583340 2.717190 2.656850 2.621903 2.589111 2.710112 2.827947 2.592847 2.717131 2.747519 2.837420 2.690515 2.811986 2.751931 2.764660 2.716501 2.719195 2.769521 2.652139 2.909325 2.915775 2.805568 2.921347 2.797845 2.813624 2.812932 2.913294 3.228083 3.694847 3.889767 5.097185 57.410229 57.404724 57.403958 57.412196 57.410528 57.396702 57.410061 57.400591 57.393909 57.386911 57.394682 57.387938 57.386098 57.393564 57.383622 57.393960 57.401536 57.387948 80.073058 80.072129 105.842368 8.827430295701D+02 PT7767.200S Sun Nov 5 12:47:43 2017 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 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 H 1S 2S 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 50 H 1S 2S 51 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 H 1S|2S|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|50 H 1S|2S|51 H 1S|2S 1.13251 0.85919 0.96867 0.87084 1.19927 1.11387 1.06465 0.41998 0.33455 0.32575 1.15923 0.83105 0.82386 0.68586 1.03334 1.00156 1.03270 0.22870 0.08348 0.20398 1.15946 0.83085 0.83204 0.77172 0.92682 1.16021 0.90402 0.11515 0.36023 0.06836 1.17438 0.81386 0.74979 0.44096 0.87052 0.90937 0.80547 -0.09236 -0.17092 0.13973 1.17425 0.81410 0.72306 0.74931 0.81022 0.97574 0.87244 0.05826 0.28172 0.14287 1.17432 0.81407 0.72117 0.61799 0.89863 0.85765 0.86157 0.16459 0.06980 0.07164 1.17442 0.81392 0.75545 0.40333 0.88831 0.89586 0.79317 -0.25168 -0.15111 0.08975 1.17434 0.81383 0.74605 0.59991 0.90386 0.91830 0.80518 0.15558 0.22805 0.20124 1.17431 0.81407 0.72842 0.68358 0.83079 0.88925 0.92653 0.07834 0.18798 0.14740 1.17440 0.81392 0.75175 0.43498 0.89288 0.88154 0.80175 -0.06450 -0.10184 0.14805 1.17455 0.81401 0.78854 0.27795 0.83694 0.81863 0.82116 0.11938 0.06814 0.11388 1.17439 0.81402 0.75050 0.56873 0.90078 0.90417 0.80760 0.20677 0.12299 0.24796 1.17434 0.81423 0.73210 0.62787 0.91386 0.90214 0.80858 0.13314 0.11918 0.08295 1.17435 0.81423 0.73372 0.61062 0.86050 0.92996 0.83208 0.12467 0.17791 0.03514 1.17440 0.81402 0.75226 0.53765 0.89160 0.91548 0.80370 0.12247 0.18748 0.20868 1.17427 0.81433 0.72636 0.69245 0.92302 0.88344 0.89162 0.23754 0.17535 0.17529 1.17428 0.81432 0.72656 0.69126 0.89365 0.91411 0.88908 0.18344 0.22790 0.18361 1.17423 0.81436 0.73211 0.72465 0.98168 0.85045 0.86491 0.21820 0.13818 0.15481 1.17419 0.81427 0.72208 0.73171 0.92950 0.88227 0.91743 0.26550 0.18094 0.22485 1.17425 0.81434 0.72625 0.68085 0.90794 0.88380 0.91445 0.20165 0.16420 0.21996 1.17425 0.81435 0.72557 0.68591 0.91379 0.91842 0.87512 0.21816 0.22731 0.14484 0.51701 0.24973 0.50371 0.22093 0.51826 0.27595 0.51474 0.22037 0.50761 0.26154 0.51349 0.26594 0.51668 0.25001 0.51190 0.30095 0.51686 0.24068 0.51148 0.30553 0.51755 0.27249 0.51740 0.25709 0.51099 0.26447 0.51115 0.28030 0.51080 0.26566 0.51125 0.27161 0.51112 0.27762 0.51122 0.26644 0.50420 0.19867 0.51237 0.27286 0.51007 0.25420 0.51211 0.25616 0.50978 0.26634 0.50891 0.25587 0.50906 0.26606 0.51297 0.28003 0.50911 0.27633 0.50928 0.26837 0.51299 0.27088 0.50912 0.27219 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 51 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289275 -0.083771 -0.128871 0.359199 -0.601990 -0.251435 0.588594 -0.546334 -0.460665 0.267078 0.166810 -0.497905 -0.308385 -0.293198 -0.407749 -0.693677 -0.698211 -0.653590 -0.842746 -0.687683 -0.697713 0.233252 0.275357 0.205794 0.264892 0.230844 0.220574 0.233313 0.187158 0.242461 0.182988 0.209952 0.225518 0.224540 0.208548 0.223537 0.217139 0.211255 0.222337 0.297123 0.214774 0.235731 0.231730 0.223881 0.235225 0.224871 0.206998 0.214560 0.222345 0.216132 0.218690 0.00000 4.13749111e-01 -9.73744066e-01 -8.63936280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0516 -2.4750 -2.1959 3.4718 -117.1769 -129.4288 -131.4925 -0.3615 -1.6404 -8.4950 8.8558 -3.3961 -5.4598 -0.3615 -1.6404 -8.4950 8.2294 -105.3981 10.4702 -30.9748 -23.9979 -20.4288 -0.4699 -38.8689 -6.0081 0.4831 -7919.2607 -2226.6485 -1373.2677 362.1087 32.0733 313.6416 247.4129 -29.7910 271.3324 -1719.7422 -1591.3085 -622.4573 66.2574 -15.7894 89.0681 0 -887.4345445 5.315E-9 2.504E-5 6.5840921,-2.5249013,-4.0591908,-0.2687646,-1.2196074,-6.3157971 C01 [X(C18H30N2O1)] 0.4137491 -0.9737441 -0.8639363 @ 0.000036675 -0.000054659 -0.000073539 -0.000063446 -0.000111535 0.000056088 0.000028095 0.000038681 0.000009819 0.000044174 -0.000033757 0.000028960 -0.000043474 0.000025313 -0.000034719 0.000013314 0.000019995 0.000021680 0.000018338 0.000001119 -0.000001096 -0.000002972 -0.000028828 0.000007236 0.000070513 -0.000046430 0.000029728 0.000012148 0.000014065 0.000005704 -0.000048910 0.000148296 0.000020801 -0.000008081 -0.000016074 -0.000000030 -0.000025953 0.000022987 -0.000034241 -0.000021314 -0.000011130 -0.000003172 0.000012781 0.000028967 -0.000003810 -0.000001031 -0.000018717 -0.000022266 -0.000011099 -0.000019585 0.000003554 -0.000037183 -0.000001736 -0.000067557 -0.000015542 0.000023453 -0.000007257 0.000023886 -0.000018348 0.000020903 0.000002034 0.000013711 -0.000005878 0.000003588 -0.000014055 0.000008177 0.000007348 0.000012406 0.000003680 -0.000007306 0.000000161 0.000006986 -0.000005862 0.000017718 -0.000003855 -0.000003949 0.000007603 -0.000000300 -0.000021808 -0.000010408 -0.000003351 0.000002079 -0.000010353 0.000008207 -0.000001795 -0.000004859 -0.000003742 0.000004257 0.000006903 0.000001498 -0.000002647 0.000000714 -0.000004590 0.000012482 -0.000003104 0.000009789 -0.000002714 -0.000003164 0.000006459 0.000000005 0.000005566 -0.000000598 0.000001744 -0.000000989 0.000001595 -0.000000793 0.000005366 0.000002076 -0.000000821 0.000000967 0.000003694 -0.000000802 -0.000000877 -0.000005555 -0.000001898 0.000000650 0.000003088 0.000040642 0.000026161 0.000003020 -0.000008764 0.000001141 0.000010728 0.000008733 -0.000002673 0.000015548 0.000000593 0.000003799 0.000013633 0.000012793 0.000000223 0.000005047 0.000004036 -0.000004041 0.000005983 -0.000001014 -0.000000413 -0.000006232 -0.000006099 0.000007582 -0.000026480 0.000000955 0.000002918 -0.000012835 -0.000009243 -0.000006161 -0.000001113 -0.000004439 -0.000004594 0.000002787 -0.000002254 -0.000009972 0.000005749 260.2053999999998 AuxInfo=1/0/N:20,21,16,17,19,18,13,14,15,12,8,5,9,6,10,7,4,11,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:51O1NNC3CCC3C3CC3C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4s7;s3;s4;s1s2s9;s7;s3;s3;s10s12;s6;s6;s2;s10;s13;s14;s5;s5;s6;s8;s9;s9;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000200202 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H30N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:20,21,16,17,19,18,13,14,15,12,8,5,9,6,10,7,4,11,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:51O1NNC3CCC3C3CC3C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4s7;s3;s4;s1s2s9;s7;s3;s3;s10s12;s6;s6;s2;s10;s13;s14;s5;s5;s6;s8;s9;s9;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32022.inp" -scrdir="/scratch/" chk=000200202-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 000200202 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000310 0.000060 0.073629 0.024209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.325893e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1724.7902604557 270 624 270 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C18H30N2O 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 0 260.2053999999998 AuxInfo=1/0/N:20,21,16,17,19,18,13,14,15,12,8,5,9,6,10,7,4,11,2,3,1/E:(1,2)(3,4)(7,8)/CRV:9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1/rA:51O1NNC3CCC3C3CC3C3C3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4s7;s3;s4;s1s2s9;s7;s3;s3;s10s12;s6;s6;s2;s10;s13;s14;s5;s5;s6;s8;s9;s9;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4491646 0.1522854 0.1335667 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= 86436 LenC2= 15132 LenP2D= 46374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.03D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 260 260 260 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -886.946206282335 -886.958443989783 -0.012237707448 -887.225232110984 -0.266788121201 -886.176416092747 1.048816018237 -887.342128859654 -1.165712766907 -887.428228826339 -0.086099966685 -887.433228066315 -0.004999239975 -887.434044959577 -0.000816893262 -887.434186895429 -0.000141935852 -887.434199851548 -0.000012956119 -887.434445778155 -0.000245926607 -887.434445646414 0.000000131741 -887.434445970555 -0.000000324141 -887.434446366936 -0.000000396381 -887.434446462210 -0.000000095274 -887.434446463955 -0.000000001745 -887.434446464053 -0.000000000098 -887.434446464095 -0.000000000042 -887.434446464 18 8.827434212215e+02 -5.512238567200e+03 2.017270439059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441573. IVT= 241048 IEndB= 241048 NGot= 939524096 MDV= 270033644 LenX= 270033644 LenY= 269960303 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= 36585 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679215292. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.21D+02 6.87D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 8.77D+01 1.61D+00. 153 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.72D-01 2.92D-02. 153 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.03D-05 3.34D-04. 69 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 4.13D-09 7.52D-06. 3 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.60D-13 3.27D-08. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.77D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 686 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.795 0.904 225.049 -13.370 8.396 173.289 363.617 2.585 394.183 -41.863 42.057 313.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5563.500S Sun Nov 5 13:11:07 2017 -18.72079 -14.02714 -13.99476 -9.98828 -9.92459 -9.92445 -9.92218 -9.91731 -9.91610 -9.90904 -9.90505 -9.90158 -9.90088 -9.89571 -9.89438 -9.89250 -9.88943 -9.88929 -9.88298 -9.87766 -9.87506 -0.93419 -0.84662 -0.83710 -0.77525 -0.72553 -0.69279 -0.68839 -0.67723 -0.67365 -0.63976 -0.63216 -0.61278 -0.60596 -0.59856 -0.56160 -0.54189 -0.52777 -0.51509 -0.49810 -0.47907 -0.45047 -0.43629 -0.43170 -0.42424 -0.41534 -0.40371 -0.40190 -0.39312 -0.38668 -0.38308 -0.37902 -0.37291 -0.36968 -0.36393 -0.35740 -0.35488 -0.34744 -0.34131 -0.33738 -0.33613 -0.33178 -0.32996 -0.32239 -0.32215 -0.31649 -0.31503 -0.31055 -0.30146 -0.29609 -0.29149 -0.28892 -0.28483 -0.27549 -0.27236 -0.21661 -0.20347 -0.19566 -0.19014 -0.16957 -0.03544 -0.02562 -0.01948 0.07267 0.07594 0.08132 0.08266 0.08895 0.09710 0.10286 0.10627 0.10780 0.11238 0.11489 0.11912 0.12055 0.12383 0.12820 0.13285 0.13663 0.14304 0.14565 0.14985 0.15283 0.15671 0.15933 0.16098 0.16792 0.16893 0.17410 0.17581 0.17815 0.18460 0.18698 0.18986 0.19066 0.19519 0.19674 0.19861 0.20107 0.20643 0.20687 0.21710 0.22075 0.22527 0.22594 0.23086 0.23594 0.24386 0.24580 0.25641 0.27211 0.27832 0.27997 0.28650 0.28878 0.29478 0.29772 0.30282 0.30364 0.31151 0.31530 0.31680 0.32630 0.33559 0.33786 0.34210 0.35370 0.35881 0.35942 0.36849 0.37486 0.37801 0.38195 0.38842 0.39344 0.39898 0.40420 0.40836 0.41449 0.42121 0.43365 0.43618 0.44161 0.44441 0.45510 0.45663 0.47067 0.47282 0.47502 0.48692 0.49606 0.50314 0.51235 0.52084 0.53643 0.55167 0.55800 0.57064 0.57541 0.59231 0.60633 0.61391 0.64559 0.65210 0.66967 0.68120 0.71072 0.72475 0.73584 0.75917 0.77419 0.79267 0.80344 0.83381 0.84381 0.85534 0.88393 0.89103 0.89663 0.91407 0.91860 0.92768 0.95084 0.96092 0.96786 0.97002 0.98372 0.98546 0.98920 1.01145 1.01862 1.02876 1.04279 1.05680 1.06420 1.07036 1.08468 1.09044 1.09413 1.09925 1.11936 1.12426 1.12912 1.13240 1.13793 1.14813 1.15153 1.16916 1.17846 1.19074 1.20723 1.21359 1.21792 1.22105 1.24181 1.24280 1.26453 1.29084 1.31544 1.36369 1.36659 1.38777 1.39586 1.42381 1.49122 1.52792 1.56652 1.77519 22.34164 22.45126 22.52673 22.55613 22.56523 22.57218 22.58256 22.62091 22.63138 22.63207 22.63883 22.64694 22.65367 22.65666 22.69334 22.71532 22.74435 22.82545 31.51391 31.53651 41.59636 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 51 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289334 -0.083928 -0.128795 0.359280 -0.601569 -0.251180 0.588446 -0.546446 -0.460743 0.267239 0.166937 -0.497875 -0.308356 -0.293255 -0.407845 -0.693769 -0.698290 -0.653653 -0.842732 -0.687495 -0.697686 0.233095 0.275261 0.205766 0.264950 0.230853 0.220585 0.233297 0.187133 0.242410 0.183009 0.209943 0.225559 0.224549 0.208539 0.223537 0.217142 0.211250 0.222334 0.297123 0.214779 0.235737 0.231721 0.223840 0.235208 0.224807 0.206943 0.214514 0.222330 0.216143 0.218692 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 O N N C C C C C C C C C C C C C C C C C C -0.289334 -0.083928 -0.128795 0.359280 -0.093213 -0.045414 0.588446 -0.281497 -0.009305 0.267239 0.166937 -0.264578 0.121187 0.099696 -0.182287 -0.037143 -0.047564 0.093986 -0.151963 -0.041231 -0.040520 0.00000 5.00981365e-01 4.10935275e-01 1.20269743e+00 2.40795379e+02 9.03611145e-01 2.25049062e+02 -1.33703975e+01 8.39645451e+00 1.73288996e+02 -11.2823 -4.3320 -0.0008 -0.0007 -0.0003 4.5318 15.6971 21.4104 29.7410 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8575 20.7341 29.4800 31.2209 38.4283 40.1408 77.3911 80.5501 90.9650 97.9517 142.3670 152.8471 160.2894 166.5438 172.2383 202.4633 209.4663 215.1955 228.6818 242.8217 248.0784 251.4112 281.9706 289.7793 315.9159 318.5709 370.6075 380.4129 397.5773 407.1764 431.8967 448.8708 452.9212 462.6418 496.2413 531.9190 560.1162 589.9434 638.2034 655.1767 681.6864 729.0984 751.7390 760.3231 783.0172 797.4645 801.0160 833.7593 869.3509 901.9816 911.7058 918.0720 926.8534 945.2672 952.7318 958.4974 980.6634 993.6195 995.5950 1000.9669 1042.2528 1064.5843 1069.3604 1073.9866 1087.2781 1106.0809 1113.2664 1115.4086 1123.3776 1137.1574 1142.6925 1156.7769 1179.7154 1190.2111 1195.0445 1218.3156 1239.4831 1246.3271 1266.1283 1279.7567 1288.5998 1290.6431 1309.5954 1328.8556 1345.1723 1354.3044 1366.5623 1375.9892 1377.0076 1380.4479 1387.6554 1390.1291 1395.0302 1398.2331 1402.7946 1416.1157 1425.2712 1457.8283 1463.2880 1466.0241 1466.3502 1468.2565 1468.8926 1472.7051 1476.4290 1477.1169 1478.5075 1480.9615 1482.8926 1485.5579 1488.4068 1492.8551 1499.7887 1501.9993 1573.2894 1583.2561 1621.7063 2853.3945 2871.5801 2918.2658 2960.8937 2971.5262 2972.8812 2975.5934 2977.7470 2984.5479 2986.2530 3010.1804 3029.1990 3039.6241 3041.2041 3044.0965 3046.5017 3066.7884 3068.6545 3073.2861 3074.7072 3078.1304 3079.9758 3080.3665 3081.0002 3087.5506 3090.9999 3094.2959 3108.0199 3117.6613 3133.1545 3.4461 3.2158 3.0053 2.8233 4.0042 3.1744 2.2539 2.9540 2.7392 2.9876 3.0591 3.2965 1.0819 1.1539 2.1327 1.6139 1.1921 2.0932 1.3144 1.5567 3.2545 1.7637 2.7424 2.0967 2.6939 2.4445 2.7101 3.3085 2.6442 2.1465 2.9231 3.2925 2.7826 3.0557 3.4197 2.9834 3.8621 4.2319 4.5171 5.1867 3.6336 2.9539 3.2282 2.7094 2.9561 1.3850 1.2245 1.3790 2.8962 2.0217 1.7817 1.1853 2.0880 2.0271 1.4537 1.4266 2.2034 2.1448 1.5608 2.0911 1.5497 2.4842 1.6148 1.9318 2.0883 1.9344 2.5471 1.7035 1.5172 1.9610 1.9255 1.8547 1.6386 2.6376 2.3640 1.8366 1.5002 2.7689 1.5503 1.1555 1.1724 1.3849 1.3228 2.2197 1.3679 1.4182 1.3313 1.1976 1.3095 3.2901 1.2414 1.2564 1.2217 1.3737 1.7670 2.3226 1.3712 1.0951 1.0772 1.0445 1.0573 1.0512 1.0515 1.0510 1.0540 1.0663 1.0625 1.1001 1.1067 1.1433 1.1337 1.0859 1.1374 1.9795 5.9475 6.1670 6.3413 1.0724 1.0717 1.0675 1.0352 1.0377 1.0348 1.0561 1.0621 1.0358 1.0355 1.0584 1.0904 1.0887 1.0993 1.0875 1.0974 1.1000 1.1029 1.0995 1.1004 1.0982 1.0980 1.0975 1.0996 1.1003 1.1003 1.1004 1.0866 1.0912 1.0966 0.0004 0.0008 0.0015 0.0016 0.0035 0.0030 0.0080 0.0113 0.0134 0.0169 0.0365 0.0454 0.0164 0.0189 0.0373 0.0390 0.0308 0.0571 0.0405 0.0541 0.1180 0.0657 0.1285 0.1037 0.1584 0.1462 0.2193 0.2821 0.2463 0.2097 0.3213 0.3909 0.3363 0.3853 0.4962 0.4973 0.7139 0.8678 1.0840 1.3118 0.9949 0.9251 1.0748 0.9228 1.0678 0.5189 0.4629 0.5648 1.2897 0.9691 0.8726 0.5886 1.0568 1.0672 0.7774 0.7722 1.2485 1.2476 0.9115 1.2344 0.9918 1.6588 1.0880 1.3128 1.4545 1.3944 1.8599 1.2487 1.1281 1.4940 1.4813 1.4622 1.3436 2.2014 1.9891 1.6062 1.3579 2.5341 1.4643 1.1150 1.1470 1.3592 1.3366 2.3094 1.4584 1.5326 1.4649 1.3360 1.4629 3.6940 1.4084 1.4305 1.4008 1.5824 2.0487 2.7443 1.6411 1.3712 1.3590 1.3227 1.3394 1.3351 1.3367 1.3431 1.3537 1.3707 1.3684 1.4216 1.4338 1.4866 1.4797 1.4259 1.5074 2.6311 8.6737 9.1081 9.8259 5.1441 5.2068 5.3563 5.3473 5.3986 5.3886 5.5091 5.5486 5.4363 5.4408 5.6506 5.8953 5.9265 5.9902 5.9376 6.0009 6.0953 6.1189 6.1184 6.1290 6.1304 6.1369 6.1357 6.1497 6.1800 6.1937 6.2074 6.1845 6.2491 6.3425 0.2767 0.3326 0.2255 1.2501 1.7023 0.2876 4.0193 0.4226 4.0412 2.0998 0.7442 0.9698 0.0659 0.0891 0.8437 1.9251 0.3800 0.1489 1.5840 0.7792 7.7207 3.4451 0.1666 0.9513 3.2317 1.5979 4.2273 2.2287 1.7153 3.2571 1.3625 1.3766 2.1993 1.0512 16.8633 4.1167 9.0894 9.7943 3.8663 7.2984 5.0827 4.2456 0.5711 18.5581 6.7773 4.8904 6.3023 25.5778 1.1024 0.6704 12.2441 2.5109 3.7255 15.6179 0.4605 1.3859 6.3450 20.9960 7.8204 15.8414 6.6573 39.6801 15.6101 23.7449 9.1353 33.0614 1.6724 12.3457 4.7052 4.1035 31.7403 26.4222 5.6432 8.1949 24.2445 3.8249 7.9996 1.8717 54.6074 6.9644 11.2552 19.1882 0.6355 3.1094 1.3562 7.9152 6.7157 14.8255 0.2149 3.2484 22.3645 21.6649 11.3467 25.9723 18.4879 9.3149 12.6969 32.6761 18.3553 2.4294 4.8236 2.8729 1.7330 10.6952 2.5878 7.9800 25.7423 3.4748 23.9844 5.4065 8.7753 7.6076 31.1379 25.9408 205.4457 16.5711 4.7452 70.9736 130.6024 66.3455 54.6721 40.0420 31.0775 28.9918 25.1792 26.1266 28.5438 36.4493 21.8451 4.3424 29.5436 11.4790 21.7143 6.7420 12.4557 89.4855 35.1893 35.9993 31.4020 70.0296 40.1632 38.1748 48.2815 6.6488 15.0111 8.6917 33.6930 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.12 -0.06 -0.02 0.04 0.00 -0.02 -0.01 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