Gaussian 09 GINC-KIMIK2020 CBGUSER 000287770 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:16,14,15,17,18,11,9,10,12,13,7,6,5,8,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:14.3,18.1/rA:49O1NNNCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s1s2s4;s3;s3;s7;s4;s4;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24027.inp" -scrdir="/scratch/" chk=000287770.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 000287770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 5 7 8 6 9 10 8 12 13 6 19 20 21 22 11 23 24 14 25 26 15 27 28 16 29 30 17 31 32 18 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.2282 1.4988 1.4894 1.441 1.4971 1.4993 1.4903 1.4158 1.4971 1.4858 1.5456 1.1176 1.1095 1.1092 1.1112 1.5391 1.1139 1.119 1.5298 1.1129 1.1117 1.532 1.1138 1.1134 1.5242 1.1082 1.1094 1.5277 1.1195 1.1106 1.5277 1.1204 1.113 1.0955 1.0989 1.0943 1.0956 1.0948 1.0953 1.0997 1.0961 1.0953 1.095 1.0982 1.0958 1.0959 1.0995 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 9 8 8 12 2 2 2 6 6 19 3 3 3 5 5 21 2 2 2 11 11 23 1 1 2 3 3 3 14 14 25 3 3 3 15 15 27 7 7 7 16 16 29 4 4 4 17 17 31 4 4 4 18 18 33 9 9 9 35 35 36 10 10 10 38 38 39 11 11 11 41 41 42 12 12 12 44 44 45 13 13 13 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 8 9 10 10 12 13 13 6 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 2 4 4 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 113.7082 114.0198 118.33 111.5001 112.4473 113.2473 116.0296 122.1963 115.2963 107.5631 111.1159 111.9032 109.7098 111.1844 105.3883 107.1447 113.406 110.6562 110.8493 108.9004 105.8487 115.346 106.9819 108.4067 109.5452 109.9389 106.1996 121.0346 119.9366 119.0127 110.1363 108.0992 112.752 109.043 110.0125 106.6627 116.3312 107.1336 107.308 109.8839 109.6945 105.9608 113.2186 108.5536 109.91 109.7146 109.4816 105.6838 109.8561 109.3295 110.3288 109.8311 110.8238 106.6111 113.1932 108.2538 108.2359 110.1026 110.444 106.3499 111.9521 110.8488 111.0685 106.999 107.8789 107.8996 111.664 111.9259 110.8879 107.455 107.331 107.3398 111.5219 112.0171 111.2973 106.9066 107.0424 107.7922 112.2799 111.0772 110.7395 107.1281 107.8683 107.5368 111.9771 111.1419 111.2877 107.0011 107.6672 107.5355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 2 2 2 19 19 19 20 20 20 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 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 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 19 20 6 19 20 11 23 24 11 23 24 1 4 1 4 5 21 22 5 21 22 14 25 26 14 25 26 15 27 28 15 27 28 1 2 1 2 17 31 32 17 31 32 18 33 34 18 33 34 3 21 22 3 21 22 3 21 22 16 29 30 16 29 30 16 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 99.8161 -140.0884 -22.5811 -120.4433 -0.3479 117.1594 68.1092 -54.0123 -168.158 -69.7769 168.1016 53.9559 -8.8683 169.6694 128.8929 -52.5694 91.5208 -31.1217 -149.8866 -140.0362 97.3213 -21.4437 -160.6716 -41.6297 76.0277 71.3133 -169.6447 -51.9874 -63.3009 60.0444 173.4641 64.2209 -172.4338 -59.0141 2.9451 -175.6089 153.3394 -25.2147 -122.8479 -2.2565 114.6817 84.6942 -154.7144 -37.7762 -62.6935 59.6539 174.5367 87.9002 -149.7524 -34.8696 -171.954 -47.7366 68.3218 67.0636 -168.719 -52.6607 -49.1134 75.1041 -168.8376 69.1937 -168.7217 -53.5812 -170.0693 -47.9847 67.1558 -53.7289 68.3557 -176.5038 -71.0567 48.3359 168.2802 170.4793 -70.128 49.8163 53.8288 173.2215 -66.8342 -60.4261 60.0921 179.926 177.6671 -61.8147 58.0192 61.5607 -177.9211 -58.0873 -70.349 49.4306 170.1876 168.2171 -72.0033 48.7537 52.663 172.4426 -66.8004 -62.9438 56.9901 176.412 176.7684 -63.2977 56.1242 59.2328 179.1668 -61.4113 -58.1248 61.4867 -178.6872 -179.4362 -59.8247 60.0014 63.4121 -176.9765 -57.1503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 71347 LenC2= 12961 LenP2D= 40281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.82D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00231 0.00305 0.00316 0.00343 0.00373 0.00385 0.00397 0.00401 0.00416 0.00451 0.00466 0.00547 0.00610 0.00949 0.01059 0.01319 0.01609 0.03230 0.03546 0.03688 0.03890 0.04041 0.04126 0.04180 0.04499 0.04808 0.05005 0.05232 0.05293 0.05352 0.05396 0.05410 0.05431 0.05464 0.05481 0.05490 0.05506 0.05518 0.05584 0.05593 0.05599 0.05638 0.05649 0.05653 0.05761 0.08406 0.08928 0.09209 0.09371 0.09433 0.09471 0.09634 0.09950 0.12179 0.12606 0.12736 0.12785 0.12913 0.13014 0.13199 0.13260 0.15523 0.15739 0.15928 0.15968 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16008 0.16029 0.16088 0.16185 0.19024 0.19220 0.20940 0.21371 0.21621 0.21909 0.21983 0.22085 0.22420 0.23037 0.23335 0.23982 0.24276 0.24938 0.27231 0.28144 0.28316 0.28988 0.29394 0.29494 0.29766 0.30084 0.30582 0.31436 0.31594 0.31666 0.31922 0.32134 0.32206 0.32249 0.32298 0.32383 0.32412 0.32468 0.32504 0.32523 0.32599 0.32655 0.32733 0.32790 0.32899 0.33161 0.33521 0.33688 0.33750 0.33818 0.33879 0.33910 0.33936 0.34131 0.34151 0.34173 0.34174 0.34204 0.34233 0.34256 0.34267 0.34297 0.34326 0.34746 0.38684 0.40540 0.50692 0.78762 RFO step: Lambda=-4.12789688D-07. 1 2 3 0.00263844 0.00000325 0.00000000 0.00000161 0.00000050 0.00000050 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 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 2.41009 2.79601 2.80369 2.66666 2.79951 2.80231 2.80273 2.67262 2.80190 2.80618 2.93356 2.08138 2.08852 2.11370 2.09037 2.93543 2.09722 2.08308 2.91094 2.09186 2.11754 2.93793 2.09106 2.08977 2.91591 2.09610 2.09260 2.91622 2.08361 2.09505 2.92474 2.08098 2.09196 2.08822 2.08687 2.08957 2.08937 2.08984 2.09044 2.08745 2.09168 2.08846 2.09048 2.08733 2.09052 2.08735 2.08770 2.09054 2.05127 2.05158 2.13907 1.97185 2.00103 2.01768 2.04991 2.11873 2.02690 1.95019 1.89725 1.91910 1.91164 1.91196 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-3.10543 -1.01928 -1.05425 1.03452 3.13063 3.13731 -1.05711 1.03901 1.10484 -3.08958 -0.99346 -1.03310 1.06739 -3.12674 -3.12304 -1.02256 1.06649 1.10263 -3.08007 -0.99102 -1.02480 1.07354 -3.12108 3.12629 -1.05856 1.03000 1.08642 -3.09843 -1.00987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000026 0.009931 0.002640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.406771e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 5 7 8 6 9 10 8 12 13 6 19 20 21 22 11 23 24 14 25 26 15 27 28 16 29 30 17 31 32 18 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.2754 1.4796 1.4837 1.4111 1.4814 1.4829 1.4831 1.4143 1.4827 1.485 1.5524 1.1014 1.1052 1.1185 1.1062 1.5534 1.1098 1.1023 1.5404 1.107 1.1206 1.5547 1.1065 1.1059 1.543 1.1092 1.1074 1.5432 1.1026 1.1087 1.5477 1.1012 1.107 1.105 1.1043 1.1058 1.1056 1.1059 1.1062 1.1046 1.1069 1.1052 1.1062 1.1046 1.1063 1.1046 1.1048 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 5 5 7 6 6 9 8 8 12 2 2 2 6 6 19 3 3 3 5 5 21 2 2 2 11 11 23 1 1 2 3 3 3 14 14 25 3 3 3 15 15 27 7 7 7 16 16 29 4 4 4 17 17 31 4 4 4 18 18 33 9 9 9 35 35 36 10 10 10 38 38 39 11 11 11 41 41 42 12 12 12 44 44 45 13 13 13 47 47 48 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 8 9 10 10 12 13 13 6 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 2 4 4 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.5292 117.5469 122.5594 112.9785 114.6504 115.6046 117.4512 121.3944 116.1327 111.7377 108.7044 109.9565 109.529 109.5474 107.2559 111.3407 112.3031 109.0549 109.2626 108.1565 106.527 113.8541 109.5995 108.2084 109.4444 107.6216 107.9278 122.0161 122.228 115.7556 113.4316 107.1954 112.1241 108.3924 109.3669 105.9703 116.3639 107.2222 108.3059 109.1962 109.1758 106.0897 112.9904 107.1913 110.4235 110.1286 109.7296 106.1243 112.1698 107.1849 109.6955 110.828 109.9652 106.8221 113.0506 109.8576 108.0406 108.5765 110.0939 107.052 112.1435 110.1016 110.191 108.1707 107.4489 108.6776 111.7071 111.3121 110.1302 108.0339 107.6825 107.8181 110.9631 111.0051 111.1274 107.6584 108.0304 107.91 111.7182 110.4014 110.3908 108.1051 107.8192 108.2904 111.7597 110.3662 110.3427 108.0129 107.9367 108.309 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 2 2 2 19 19 19 20 20 20 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 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 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 6 19 20 11 23 24 11 23 24 1 4 1 4 5 21 22 5 21 22 14 25 26 14 25 26 15 27 28 15 27 28 1 2 1 2 17 31 32 17 31 32 18 33 34 18 33 34 3 21 22 3 21 22 3 21 22 16 29 30 16 29 30 16 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 93.246 -145.7611 -28.6237 -103.7437 17.2492 134.3866 63.3948 -59.5493 -177.0075 -98.7036 138.3524 20.8941 -21.4853 158.7309 140.6101 -39.1737 84.9513 -37.9427 -155.7807 -139.7276 97.3784 -20.4596 -162.9071 -43.2972 72.5973 62.2178 -178.1723 -62.2778 -69.0361 53.4999 167.5897 65.0881 -172.3759 -58.2861 -17.954 161.8294 136.006 -44.2106 -118.0557 3.8086 119.4319 86.6147 -151.521 -35.8976 -78.0664 43.3853 159.8425 76.2166 -162.3317 -45.8745 -171.1237 -46.503 69.0745 68.3638 -167.0155 -51.438 -49.0188 75.6019 -168.8206 59.2045 -179.2908 -64.114 -177.7667 -56.2621 58.9148 -60.7249 60.7798 175.9566 -66.8243 53.6701 173.5335 174.2514 -65.2542 54.6092 59.15 179.6445 -60.4922 -61.6964 59.1657 178.6922 176.8063 -62.3316 57.1949 61.2259 -177.912 -58.3855 -60.2943 59.3801 179.4809 179.874 -60.4515 59.6492 63.4072 -176.9183 -56.8175 -59.1592 61.1746 -179.1246 -178.9189 -58.5851 61.1157 63.2001 -176.466 -56.7653 -58.5695 61.6514 -178.678 179.2589 -60.5203 59.1504 62.364 -177.4152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:16,14,15,17,18,11,9,10,12,13,7,6,5,8,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:14.3,18.1/rA:49O1NNNCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s1s2s4;s3;s3;s7;s4;s4;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325963 0.000000 4.836505 3.753139 0.000000 2.291038 2.461753 5.994150 0.000000 2.709289 1.498765 2.448346 3.773296 0.000000 3.860300 2.456220 1.497146 4.633317 1.545552 0.000000 3.506164 1.489408 4.536411 3.051727 2.501945 3.360091 0.000000 1.228241 1.441022 4.755998 1.415844 2.465990 3.518575 2.516327 0.000000 5.891374 4.434554 1.499347 6.854460 3.240051 2.476873 4.767305 5.660518 0.000000 5.684944 4.870684 1.490264 6.863921 3.681823 2.483179 5.812454 5.701664 2.496553 0.000000 3.885302 2.559223 5.231346 3.811046 3.156232 4.353403 1.539059 3.216292 5.286140 6.642432 0.000000 2.701100 3.802708 7.091672 1.497069 4.919637 5.812729 4.489706 2.471064 8.091704 7.834133 5.025075 0.000000 3.613957 2.957904 6.356236 1.485806 4.389684 4.878925 3.204878 2.540472 7.096192 7.151748 4.302468 2.519873 0.000000 6.817611 5.671134 2.483438 8.076954 4.323408 3.795798 6.010665 6.788158 1.529774 3.084079 6.255353 9.228661 8.470702 0.000000 6.612669 5.489211 2.567743 7.383035 4.582260 3.099718 6.301430 6.411254 3.124775 1.532007 7.348462 8.424379 7.370128 3.914134 0.000000 3.628386 3.185763 6.307756 3.442311 3.986256 5.364979 2.557610 3.146572 6.579596 7.651725 1.524161 4.304723 4.227214 7.483188 8.454072 0.000000 3.814852 4.776887 8.306842 2.475658 5.985876 7.029588 5.080025 3.552716 9.173442 9.177963 5.301208 1.527737 3.246435 10.288331 9.790407 4.245264 0.000000 4.086685 3.364112 6.019765 2.515816 4.527730 4.549987 3.952646 3.152750 6.883866 6.530229 5.303613 3.331958 1.527688 8.309637 6.524278 5.489941 4.401722 0.000000 2.209138 2.168446 2.751002 3.907142 1.117588 2.191532 3.373255 2.502973 3.808028 3.756493 3.805728 4.767619 4.799754 4.629555 4.885565 4.308623 5.899494 4.919709 0.000000 3.406684 2.172047 2.623174 4.484892 1.109459 2.204300 2.575777 3.205474 2.943678 4.056436 2.756733 5.655797 5.119655 3.841612 5.031036 3.778718 6.542172 5.440048 1.771425 0.000000 4.507200 2.616972 2.188901 4.779946 2.199889 1.109248 3.108610 3.883253 2.595693 3.094325 4.280135 6.104348 4.712297 4.099292 3.238844 5.450954 7.235717 4.354651 3.112929 2.659879 0.000000 3.739856 2.756108 2.156352 4.453786 2.176246 1.111175 3.921667 3.468928 3.388731 2.520867 5.057903 5.479166 4.654502 4.623896 2.968881 5.877221 6.832776 4.047998 2.465715 3.103023 1.771544 0.000000 4.362837 2.104300 4.152724 3.995738 2.672741 3.087798 1.113853 3.410424 4.115123 5.428224 2.180917 5.473005 3.895570 5.430446 5.752584 3.503343 6.133499 4.354382 3.733436 2.605581 2.539144 3.808495 0.000000 3.901442 2.126709 5.456318 2.718201 3.441226 4.148783 1.118960 2.744969 5.729164 6.627913 2.189827 4.152637 2.481296 7.043434 6.960838 2.771867 4.584063 3.435607 4.240557 3.670634 3.769264 4.517531 1.785544 0.000000 5.577143 3.931116 2.126817 6.392564 2.892740 2.566482 3.980612 5.237815 1.112901 3.429950 4.340537 7.695987 6.641544 2.165578 4.052386 5.704821 8.640931 6.648207 3.643265 2.322563 2.515282 3.645699 3.297413 4.978879 0.000000 6.621436 4.950865 2.184768 7.318685 3.964222 2.905559 5.177321 6.248029 1.111709 2.744950 5.873192 8.616822 7.345106 2.177183 2.782383 7.243815 9.718540 6.990000 4.650577 3.795721 2.660576 3.684925 4.359772 6.016778 1.784365 0.000000 5.210970 4.819652 2.106965 6.524063 3.706972 2.699812 5.979852 5.386010 3.427316 1.113760 6.835860 7.322247 6.918816 3.988378 2.179032 7.660772 8.730413 6.239627 3.508020 4.289922 3.516910 2.347328 5.785758 6.738098 4.225184 3.790114 0.000000 6.442979 5.752382 2.108994 7.808887 4.431638 3.419722 6.637524 6.574932 2.709979 1.113407 7.303742 8.745930 8.183479 2.696704 2.176330 8.325670 10.066579 7.619674 4.401212 4.608936 4.036578 3.583767 6.231988 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6.181304 5.066137 3.200591 8.581991 8.127154 6.105900 1.108654 2.629536 9.902773 8.562064 5.788197 2.186077 2.846730 5.536828 6.467341 6.318111 5.667201 5.763056 4.457332 8.278578 8.896873 7.554147 9.092114 6.720769 6.888305 1.775491 0.000000 3.947495 2.590274 5.438556 2.128079 3.813529 3.974764 2.518080 2.729609 6.022403 6.250914 4.017978 3.432573 1.101205 7.527640 6.355138 4.692507 4.095259 2.166553 4.491762 4.482833 3.504315 3.892041 2.583460 2.057991 5.647304 6.015682 6.163773 7.293220 4.378794 4.703470 4.204355 3.700144 0.000000 4.437059 3.861105 7.059946 2.109219 5.233442 5.578725 3.800001 3.395298 7.744491 7.798966 5.072235 2.661483 1.107016 9.227581 7.919159 5.330087 2.979245 2.190467 5.697244 5.939212 5.236004 5.331929 4.136085 2.945258 7.345694 7.782135 7.555276 8.850048 5.346931 5.954791 3.708992 2.671056 1.775693 0.000000 7.636117 6.493832 2.878893 8.690484 5.136063 4.303959 7.000191 7.535321 2.208433 2.871780 7.221745 9.964586 8.793424 1.105039 3.470829 8.194917 11.040273 8.812290 5.375473 4.834069 4.631305 4.921683 6.545309 8.046465 3.099840 2.545087 3.839161 2.225650 7.824779 6.344191 9.826704 10.430462 8.109629 9.810716 0.000000 6.720486 5.733884 2.748303 8.023338 4.311870 4.031664 6.253914 6.743928 2.182127 3.374327 6.184486 9.212463 8.399503 1.104327 4.494376 6.948850 10.190996 8.646293 4.403395 3.785055 4.575009 4.799440 6.032220 7.343226 2.533029 3.104318 4.085677 2.896159 6.873759 5.219483 8.959170 9.822582 7.780918 9.403084 1.789347 0.000000 7.811268 6.349352 3.470358 8.700525 5.106691 4.622442 6.516564 7.567004 2.184339 4.114090 6.427908 10.026086 8.843428 1.105753 4.706994 7.476856 10.898766 9.156996 5.534191 4.463805 4.750857 5.523113 6.026755 7.595357 2.465087 2.524812 5.086721 3.760391 6.865072 5.443807 9.945290 10.634956 8.046798 9.772064 1.782298 1.795642 0.000000 7.362428 6.085240 2.898758 7.805380 5.122826 3.652309 6.624717 7.003014 2.939625 2.216082 7.451290 9.124667 7.445903 3.511253 1.105645 8.601696 10.308156 7.085009 5.586638 5.338469 3.554029 3.818683 5.955620 7.441673 3.934058 2.374256 3.115758 2.554903 7.991401 6.929314 9.230157 9.314013 6.768225 8.420886 3.051001 4.345196 4.144684 0.000000 6.243526 5.172991 2.874607 6.490879 4.482331 2.939445 5.887957 5.852691 3.574528 2.211290 6.996279 7.734276 6.032999 4.594662 1.105895 8.036444 8.992851 5.460109 4.907774 5.043428 2.844751 2.648469 5.328797 6.537331 4.353262 3.208521 2.556976 3.112070 7.609959 6.710344 7.894567 7.788969 5.498604 7.014418 4.377326 5.214305 5.379129 1.789558 0.000000 7.328698 6.571021 3.511884 7.963845 5.624178 4.157703 7.414209 7.181650 4.165420 2.196475 8.377910 9.115609 7.653131 4.629779 1.106211 9.338706 10.458340 6.981632 5.810662 6.096530 4.359678 3.859654 6.918387 8.146655 5.176827 3.931229 2.506227 2.513182 9.059222 7.943714 9.126174 9.148553 7.199164 8.670830 4.019133 5.184763 5.478445 1.785821 1.787564 0.000000 3.097714 2.772648 5.662637 3.737061 3.284301 4.809527 2.850209 2.918807 6.030847 6.954636 2.195626 4.351580 4.887766 6.941609 7.977460 1.104631 4.563471 6.046788 3.311182 3.119303 5.138281 5.276808 3.864853 3.189105 5.214003 6.735553 6.868996 7.539908 3.111170 2.556073 4.108586 5.413458 4.767871 5.409209 7.871198 6.565099 7.343411 8.340589 7.714879 8.903351 0.000000 4.101980 3.433846 6.853941 3.675354 4.438137 5.795758 2.844647 3.514112 7.100391 8.167551 2.197845 4.169457 4.605141 8.168825 8.970091 1.106867 3.823313 6.031154 4.738210 4.323766 5.818470 6.238780 3.842568 2.617310 6.207526 7.603012 8.134886 8.868138 2.545646 3.107746 4.289125 5.243992 4.486951 4.772224 9.121910 7.954668 8.457645 9.267904 8.541766 9.943207 1.785257 0.000000 4.869459 4.093950 6.729585 5.100369 4.568350 6.001381 3.542380 4.516872 6.734307 8.141934 2.198106 5.708538 6.049160 7.532083 9.103747 1.105165 5.527406 7.383291 4.811628 4.053478 6.130001 6.661613 4.368553 3.807882 5.741515 7.365129 8.238133 8.654255 2.541481 2.516581 5.618915 6.798118 5.759806 6.379344 8.567976 7.194853 7.684366 9.286851 8.877177 10.104719 1.788107 1.788550 0.000000 4.741402 4.866721 8.559789 2.793766 6.305831 7.127880 4.737706 4.048123 9.244033 9.450393 5.451055 2.206503 3.100120 10.614743 9.856651 5.045475 1.106237 4.205626 6.532328 6.864732 7.000044 6.968564 5.474020 3.760834 8.673835 9.488539 9.120079 10.416813 5.691345 6.479285 3.119805 2.571062 3.813657 2.426857 11.325159 10.585613 11.133207 10.395193 9.063538 10.630591 5.139301 4.135312 5.916600 0.000000 3.944212 4.372022 8.128256 2.788423 5.682612 6.820685 4.337558 3.517999 8.785304 9.147361 4.636738 2.188593 3.790840 10.012143 9.817313 3.799535 1.104566 5.012710 5.746712 6.095076 6.891699 6.798510 5.315742 3.586138 8.122297 9.218856 8.815651 10.001771 5.031944 5.603293 2.530883 3.103610 4.351908 3.574617 10.804233 9.819751 10.517294 10.354077 9.183265 10.633932 3.771099 2.885031 4.557466 1.789768 0.000000 4.672768 5.580509 9.186183 3.463917 6.867199 7.835763 5.782054 4.451414 10.022787 10.012848 6.318145 2.189724 4.253191 11.284316 10.602632 5.540684 1.106253 5.075292 6.808426 7.465982 7.944884 7.579452 6.679931 4.983289 9.485543 10.424340 9.528652 10.911902 6.741733 7.259941 2.547641 2.509938 5.120636 3.859044 11.980205 11.097105 11.888580 11.256521 9.891016 11.301694 5.363995 4.671265 6.310561 1.787888 1.791877 0.000000 4.197889 4.512093 6.814745 2.811073 5.462602 5.455096 5.209157 3.682175 7.882376 7.106401 6.608486 2.976506 2.209751 9.281087 7.179215 6.795617 4.134129 1.104578 5.593584 6.465937 5.417821 4.732496 5.506912 4.763861 7.806707 7.973257 6.563667 8.158277 7.190930 7.247067 3.609059 2.255823 3.100058 2.570564 9.631645 9.408730 10.051861 7.944754 6.264653 7.658018 6.473458 6.457403 7.892285 4.091176 4.968858 4.655675 0.000000 3.679260 3.462575 5.111692 2.813191 4.105881 3.791667 4.324698 3.068109 6.182968 5.371761 5.798193 3.681845 2.192263 7.579645 5.417168 6.272014 4.985631 1.104763 4.353285 5.136421 3.753770 3.029663 4.420187 4.232986 6.211339 6.243988 4.918945 6.444950 6.458305 6.221481 4.121744 3.427273 2.512028 3.106852 7.884873 7.775724 8.365074 6.168729 4.517323 5.961298 5.919456 6.213282 7.363148 5.021264 5.533606 5.738215 1.787540 0.000000 5.110262 4.565300 6.487234 3.477882 5.472062 5.132363 4.942852 4.263368 7.343115 6.775347 6.471719 4.187598 2.193090 8.826091 6.524573 7.038450 5.117896 1.106267 5.913158 6.381428 4.751875 4.539330 4.882047 4.537415 7.302153 7.192996 6.466365 7.877803 6.878831 7.065716 4.969480 3.735429 2.503519 2.520689 9.143135 9.156739 9.494095 7.123222 5.489137 7.064554 6.920924 6.773301 8.134316 4.777272 5.816711 5.841707 1.787893 1.792259 0.000000 0.5861128 0.2005980 0.1692134 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= 235 235 235 235 235 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 14535 NPrTT= 71347 LenC2= 12961 LenP2D= 40133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.71D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 235 235 235 235 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -789.964386849486 -790.011861355390 -0.047474505904 -790.316269843581 -0.304408488191 -790.132655889300 0.183613954281 -790.435522871165 -0.302866981865 -790.461917067801 -0.026394196636 -790.462457354802 -0.000540287002 -790.462537863046 -0.000080508243 -790.462546047226 -0.000008184180 -790.462463388522 0.000082658703 -790.462463151807 0.000000236715 -790.462464024964 -0.000000873157 -790.462464161383 -0.000000136419 -790.462464185373 -0.000000023990 -790.462464188025 -0.000000002652 -790.462464188158 -0.000000000132 -790.462464188170 -0.000000000013 -790.462464188 17 7.866527122815e+02 -4.788954800583e+03 1.736723576001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05469348e-02 2.61367583e-01 1.43140707e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 7 7 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 1 -0.007361442 -0.002631588 -0.063293238 0.011456801 -0.012390172 -0.009316411 0.000074220 0.007614594 0.014047000 -0.005320504 0.009723618 -0.000750754 0.003752915 0.010258102 -0.000204244 -0.003707511 -0.006451768 -0.012680678 -0.002631366 0.008524217 0.013011572 0.005880889 0.005142494 0.049782018 0.006760874 -0.002671421 -0.008979621 -0.001302173 -0.005478987 -0.013510332 -0.004969361 -0.003195845 0.002040986 -0.004732673 -0.005344886 -0.005358740 0.001200122 -0.011732010 0.006003895 -0.001777882 -0.002551115 -0.001111840 -0.001681935 0.002264019 0.002770206 0.004872841 -0.001858477 -0.007771026 0.003836323 -0.002683583 -0.002026366 -0.005585188 0.004390763 -0.000752269 0.001708589 0.000552483 0.011536275 0.000702439 0.002425103 0.003429210 -0.001023645 -0.001530487 0.003436170 -0.001715368 -0.003556393 -0.001272014 0.002357547 -0.000289892 -0.001804371 -0.009966244 -0.008867880 -0.004376045 -0.001047626 0.003653458 -0.002310747 0.000043595 0.001190571 0.002884995 -0.002221100 -0.001936105 0.003008213 0.003503322 0.002390557 0.001457149 0.000011602 0.001238850 0.001731767 0.000377655 0.000323266 0.001017517 -0.000556748 0.000441466 0.012482032 -0.001330502 -0.000495797 0.002178254 0.008033410 0.011913280 -0.004202930 -0.004041306 -0.001226771 -0.002473512 -0.004919526 0.004034413 -0.000567605 0.003750041 -0.001285313 -0.001884233 -0.004463718 -0.004638363 0.004702185 -0.004425710 -0.002288935 0.004312406 0.006414485 0.001837313 0.002790236 -0.003246244 0.005245147 -0.003325056 -0.000183908 0.001016733 -0.002373812 0.004168045 0.001867454 0.004486672 0.000390696 -0.006955678 -0.000640366 0.002881139 0.001911689 0.006708466 -0.002864900 -0.003106262 -0.001275431 0.005557528 0.002063553 -0.004040779 0.004489735 0.003163200 -0.004234624 -0.002733495 -0.002696397 -0.000300791 0.001585261 0.002677782 0.007020614 0.063293238 0.008356850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -790.479660288746 -790.479716583591 -0.000056294844 -790.479747479833 -0.000030896242 -790.479735590706 0.000011889127 -790.479749010472 -0.000013419766 -790.479749476452 -0.000000465980 -790.479749518476 -0.000000042024 -790.479749525791 -0.000000007315 -790.479749526087 -0.000000000296 -790.479749526136 -0.000000000049 -790.479749526098 0.000000000038 -790.479749526 11 7.863005278697e+02 -4.766229564176e+03 1.725472994208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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= 29403 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 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13250 0.85922 0.96829 0.86142 1.23028 1.13382 1.02077 0.43817 0.42091 0.23000 1.15916 0.83116 0.81045 0.71602 0.94692 1.11499 1.01871 0.09619 0.34909 0.13198 1.15934 0.83101 0.82527 0.73042 0.89505 0.97754 1.15228 0.05587 0.14355 0.30968 1.15919 0.83112 0.81400 0.71404 0.95220 1.12815 0.99170 0.10063 0.36881 0.12578 1.17432 0.81412 0.73225 0.64094 0.77772 0.91789 0.94036 0.04407 0.14600 0.17777 1.17437 0.81418 0.73472 0.62135 0.79754 0.91184 0.91159 0.01966 0.16972 0.20077 1.17435 0.81420 0.73230 0.64348 0.95663 0.84798 0.81968 0.19470 0.08225 0.12001 1.17449 0.81430 0.78716 0.17181 0.82929 0.79894 0.85800 0.10112 0.15638 0.05036 1.17435 0.81425 0.73327 0.61058 0.87941 0.87328 0.87017 0.08002 0.12719 0.14631 1.17435 0.81427 0.73353 0.62225 0.91891 0.81595 0.88704 0.19052 0.09154 0.13700 1.17431 0.81425 0.72507 0.61736 0.89986 0.85374 0.89594 0.15810 0.08991 0.13493 1.17431 0.81427 0.73199 0.62489 0.79150 0.92109 0.92249 0.03718 0.14662 0.16455 1.17434 0.81425 0.73342 0.63505 0.95701 0.85294 0.81672 0.19000 0.07411 0.12293 1.17425 0.81435 0.72573 0.68482 0.88385 0.90978 0.91349 0.16006 0.22146 0.21268 1.17426 0.81441 0.72595 0.67649 0.91376 0.89434 0.89532 0.23032 0.19210 0.17011 1.17424 0.81439 0.72399 0.69254 0.88967 0.91583 0.90037 0.17406 0.20793 0.18554 1.17427 0.81436 0.72741 0.67365 0.88939 0.90170 0.90961 0.16301 0.19945 0.20757 1.17426 0.81436 0.72617 0.68103 0.92101 0.86448 0.91930 0.22717 0.12504 0.20946 0.50749 0.21688 0.51742 0.28666 0.51363 0.30233 0.51617 0.26948 0.51574 0.27751 0.51501 0.25179 0.51846 0.27910 0.51310 0.30552 0.51661 0.26245 0.51776 0.26377 0.51253 0.28607 0.51531 0.28746 0.50787 0.22532 0.51659 0.28843 0.51874 0.23216 0.51593 0.27521 0.51250 0.27254 0.50831 0.26061 0.50977 0.28089 0.51177 0.26997 0.51180 0.26660 0.50892 0.27493 0.50911 0.23994 0.51034 0.28768 0.51105 0.27494 0.51163 0.28393 0.51005 0.26626 0.50913 0.27710 0.51099 0.27208 0.50976 0.26155 0.50914 0.27791 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N N 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 H -0.295389 -0.174661 -0.080009 -0.185618 -0.365423 -0.355723 -0.385577 0.258154 -0.308816 -0.385365 -0.363480 -0.328884 -0.370767 -0.700458 -0.687063 -0.678563 -0.660416 -0.662267 0.275626 0.195919 0.184038 0.214350 0.206750 0.233199 0.202439 0.181384 0.220939 0.218466 0.201396 0.197234 0.266811 0.194978 0.249104 0.208865 0.214958 0.231079 0.209349 0.218263 0.221598 0.216152 0.250951 0.201985 0.214018 0.204442 0.223686 0.213774 0.216934 0.228687 0.212950 0.00000 -6.47466011e-02 1.48170203e-01 1.66266950e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1646 0.3766 4.2261 4.2460 -105.3507 -110.1434 -120.9134 1.3634 3.7240 -1.0322 6.7851 1.9924 -8.7776 1.3634 3.7240 -1.0322 36.7317 7.1951 -21.0784 7.6434 19.6030 -8.5268 6.4251 3.5569 -13.3531 7.3666 -6388.1661 -2071.3262 -702.6118 171.2898 -86.9945 153.8450 -3.2023 -30.7736 8.2895 -1424.4008 -1223.2027 -456.8341 -19.7478 -4.3735 53.4591 0 -790.4797495 2.134E-9 3.765E-5 5.0445691,1.4813357,-6.5259048,1.0136217,2.7686736,-0.7674508 C01 [X(C14H31N3O1)] -0.0647466 0.1481702 1.6626695 @ 0.000035645 0.000024000 0.000028810 -0.000058575 0.000006492 -0.000061545 0.000015906 0.000022015 -0.000089566 -0.000064149 0.000062184 -0.000103356 -0.000046783 -0.000003888 0.000082369 -0.000008234 -0.000036179 0.000044682 -0.000061567 0.000036697 -0.000139668 0.000058194 -0.000066595 0.000154442 -0.000003007 0.000039782 0.000012228 0.000030184 -0.000048596 0.000057437 0.000052814 -0.000027974 0.000057872 0.000027427 0.000029494 0.000070745 0.000062337 -0.000122588 -0.000071310 -0.000008060 -0.000020050 0.000001815 -0.000000104 0.000020689 0.000003344 0.000004968 0.000014826 -0.000014960 -0.000034173 -0.000001896 0.000034485 0.000021422 0.000047055 0.000008124 0.000001194 -0.000013945 -0.000071186 0.000001029 0.000040350 -0.000062280 0.000024002 0.000020750 0.000016928 -0.000019314 0.000025314 -0.000004917 0.000008100 -0.000024359 0.000075429 0.000029337 0.000038411 0.000035261 -0.000025794 -0.000028037 0.000014086 0.000006781 -0.000008036 0.000008099 0.000005460 0.000017688 -0.000010895 0.000001021 0.000013698 -0.000012708 -0.000012514 -0.000009904 -0.000034072 -0.000013398 -0.000016618 0.000017578 -0.000017020 -0.000010312 -0.000030343 0.000019751 0.000008132 -0.000028038 -0.000013305 -0.000022417 0.000004157 0.000010042 0.000024182 0.000048957 0.000021022 -0.000032066 0.000004740 -0.000016833 0.000000721 0.000008280 0.000014863 0.000025756 -0.000024494 0.000011002 0.000003351 -0.000014628 -0.000027299 -0.000007367 -0.000012782 0.000018225 -0.000022671 0.000023266 0.000014238 -0.000014100 0.000002729 -0.000032476 0.000003726 -0.000015364 0.000003940 0.000028326 0.000018430 0.000001929 -0.000012509 -0.000041209 0.000023662 0.000008460 0.000002392 -0.000032065 0.000007862 0.000007407 -0.000024802 -0.000007762 0.000030816 0.000007683 0.000004702 0.000002432 -0.000012704 -0.000016796 -0.000034016 226.1692999999999 AuxInfo=1/0/N:16,14,15,17,18,11,9,10,12,13,7,6,5,8,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:14.3,18.1/rA:49O1NNNCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s1s2s4;s3;s3;s7;s4;s4;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000287770 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H31N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:16,14,15,17,18,11,9,10,12,13,7,6,5,8,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:14.3,18.1/rA:49O1NNNCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s1s2s4;s3;s3;s7;s4;s4;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24812.inp" -scrdir="/scratch/" chk=000287770-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 000287770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000061 0.082134 0.024752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.9763199160 242 556 242 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:16,14,15,17,18,11,9,10,12,13,7,6,5,8,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:14.3,18.1/rA:49O1NNNCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s1s2s4;s3;s3;s7;s4;s4;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350772 0.000000 4.914763 3.808822 0.000000 2.355971 2.392901 5.862069 0.000000 2.816339 1.479584 2.505660 3.715076 0.000000 3.850127 2.510053 1.481437 4.445272 1.552374 0.000000 3.626391 1.483650 4.603438 2.948293 2.533697 3.396201 0.000000 1.275365 1.411137 4.739822 1.414291 2.472181 3.439557 2.538898 0.000000 5.970273 4.454511 1.482921 6.708157 3.240258 2.471630 4.823999 5.634862 0.000000 5.694812 4.942397 1.483144 6.691135 3.739520 2.495430 5.870552 5.650285 2.509926 0.000000 4.284814 2.545230 5.195647 4.063971 3.144240 4.299113 1.553363 3.491204 5.149958 6.611747 0.000000 2.812711 3.724748 7.122386 1.482703 4.946153 5.761407 4.280656 2.476290 8.058676 7.866934 5.157456 0.000000 3.600516 2.959451 6.005739 1.484968 4.242854 4.525916 3.199202 2.528521 6.772306 6.718355 4.602211 2.518547 0.000000 7.033681 5.764054 2.527573 8.059423 4.421752 3.833029 6.162412 6.882396 1.540405 3.084197 6.241021 9.346346 8.240897 0.000000 6.641774 5.644862 2.581598 7.197657 4.695564 3.194242 6.398405 6.387999 3.174933 1.554683 7.330261 8.434580 6.900109 3.874942 0.000000 3.949452 3.079136 6.085160 4.014398 3.765935 5.188031 2.581904 3.462162 6.244910 7.454858 1.543033 4.719060 4.954823 7.211967 8.349937 0.000000 4.007098 4.581404 8.261715 2.511318 5.930205 6.886882 4.699552 3.561857 9.032880 9.147429 5.304420 1.543201 3.314836 10.326848 9.707376 4.670301 0.000000 4.047357 3.802892 6.029230 2.529880 4.751125 4.630879 4.393968 3.281842 6.991412 6.403848 5.875709 3.228997 1.547706 8.438921 6.406134 6.278290 4.342453 0.000000 2.319851 2.108910 2.824059 3.907209 1.101421 2.183145 3.381091 2.517518 3.800953 3.836147 3.831693 4.898394 4.689714 4.736818 5.015242 4.067587 5.986069 5.064685 0.000000 3.619737 2.127644 2.676124 4.487619 1.105200 2.186189 2.622065 3.280254 2.919032 4.103257 2.705311 5.709814 5.035654 3.948583 5.109615 3.454026 6.507261 5.713697 1.776736 0.000000 4.471530 2.665285 2.168743 4.500971 2.192399 1.118524 3.110946 3.762544 2.623135 3.101518 4.164202 5.927643 4.268228 4.146315 3.317747 5.294705 6.931995 4.450648 3.093658 2.627196 0.000000 3.613439 2.817817 2.118557 4.217400 2.168801 1.106177 3.939339 3.326920 3.379993 2.515273 5.032297 5.419025 4.236121 4.637309 3.081818 5.761840 6.702808 4.007790 2.439976 3.078325 1.782879 0.000000 4.455048 2.130150 4.320984 3.687918 2.806191 3.185219 1.109803 3.347555 4.336996 5.553621 2.189146 5.110985 3.530750 5.751210 5.866355 3.530122 5.580314 4.547414 3.837504 2.820286 2.567297 3.833069 0.000000 3.820674 2.106751 5.564837 2.475097 3.445567 4.248456 1.102319 2.622852 5.862696 6.741634 2.159808 3.691492 2.605366 7.238186 7.168673 2.803708 3.880775 4.024091 4.172406 3.677775 3.900170 4.599050 1.788829 0.000000 5.647387 3.932689 2.096425 6.286151 2.841811 2.565932 4.073484 5.221270 1.106963 3.426733 4.182304 7.644295 6.438362 2.162003 4.139906 5.317944 8.473292 6.899453 3.545160 2.217725 2.608355 3.639997 3.633190 5.150324 0.000000 6.620295 4.899157 2.169407 7.032329 3.903159 2.873583 5.093977 6.123222 1.120552 2.838357 5.573802 8.447367 6.859628 2.184787 2.911009 6.828862 9.399953 7.009443 4.614429 3.682265 2.614199 3.688875 4.389257 6.056420 1.778644 0.000000 5.169935 4.862399 2.096657 6.333719 3.748101 2.671202 6.002290 5.300915 3.423121 1.106541 6.826883 7.370514 6.454811 4.014679 2.184667 7.492094 8.741829 5.999925 3.592570 4.333714 3.471484 2.280919 5.848446 6.785710 4.189095 3.847176 0.000000 6.451212 5.797137 2.110201 7.648076 4.469385 3.416256 6.700976 6.522048 2.742631 1.105860 7.268174 8.791360 7.765357 2.710742 2.183898 8.070374 10.062226 7.484466 4.451136 4.650851 4.050997 3.549988 6.400773 7.634498 3.736824 3.177059 1.767944 0.000000 5.297606 3.463520 5.981935 4.729150 4.126888 5.105637 2.159120 4.400462 5.742429 7.402157 1.109211 5.796780 5.056796 6.827465 7.982614 2.188443 5.722703 6.414810 4.899563 3.640866 4.772824 5.872981 2.460014 2.458763 4.730504 6.015148 7.708227 8.061446 0.000000 4.601368 2.852912 4.605568 4.813078 2.893612 3.994636 2.199926 3.980681 4.377957 6.075718 1.107358 5.960559 5.352978 5.316664 6.887480 2.181934 6.263774 6.471845 3.577819 2.108547 3.957249 4.884884 2.526496 3.086176 3.343620 4.899570 6.399215 6.606124 1.771676 0.000000 2.276113 3.847889 7.027960 2.092886 4.848042 5.787615 4.640051 2.469885 8.043608 7.745965 5.340185 1.102599 3.379315 9.215543 8.485036 4.702576 2.192533 3.920883 4.562425 5.604000 6.152352 5.428399 5.555464 4.256058 7.652916 8.561930 7.166089 8.588790 6.116684 6.022361 0.000000 3.475146 4.439065 7.554312 2.129676 5.596469 6.181304 5.066137 3.200591 8.581991 8.127153 6.105899 1.108653 2.629535 9.902773 8.562064 5.788197 2.186078 2.846730 5.536828 6.467341 6.318111 5.667201 5.763056 4.457332 8.278577 8.896873 7.554147 9.092113 6.720769 6.888305 1.775490 0.000000 3.947494 2.590275 5.438556 2.128079 3.813530 3.974765 2.518081 2.729609 6.022404 6.250914 4.017978 3.432573 1.101204 7.527640 6.355139 4.692507 4.095259 2.166552 4.491762 4.482833 3.504316 3.892041 2.583460 2.057991 5.647305 6.015683 6.163774 7.293220 4.378795 4.703469 4.204354 3.700144 0.000000 4.437058 3.861106 7.059945 2.109219 5.233443 5.578726 3.800002 3.395298 7.744491 7.798966 5.072236 2.661483 1.107016 9.227581 7.919159 5.330087 2.979245 2.190467 5.697244 5.939213 5.236005 5.331929 4.136085 2.945259 7.345694 7.782135 7.555277 8.850048 5.346932 5.954791 3.708992 2.671056 1.775692 0.000000 7.636116 6.493832 2.878893 8.690483 5.136063 4.303958 7.000190 7.535320 2.208433 2.871780 7.221745 9.964586 8.793424 1.105039 3.470829 8.194917 11.040273 8.812289 5.375472 4.834068 4.631304 4.921682 6.545309 8.046465 3.099839 2.545086 3.839161 2.225649 7.824779 6.344191 9.826703 10.430462 8.109629 9.810716 0.000000 6.720486 5.733884 2.748303 8.023338 4.311869 4.031664 6.253913 6.743927 2.182127 3.374327 6.184487 9.212463 8.399503 1.104326 4.494376 6.948851 10.190997 8.646293 4.403394 3.785055 4.575008 4.799439 6.032219 7.343226 2.533029 3.104318 4.085677 2.896159 6.873759 5.219483 8.959170 9.822581 7.780918 9.403084 1.789347 0.000000 7.811267 6.349352 3.470358 8.700524 5.106691 4.622442 6.516563 7.567003 2.184338 4.114090 6.427908 10.026086 8.843428 1.105753 4.706994 7.476856 10.898766 9.156995 5.534190 4.463805 4.750856 5.523113 6.026755 7.595356 2.465087 2.524812 5.086721 3.760391 6.865071 5.443807 9.945290 10.634955 8.046798 9.772064 1.782298 1.795642 0.000000 7.362428 6.085239 2.898759 7.805380 5.122825 3.652309 6.624716 7.003013 2.939625 2.216082 7.451290 9.124667 7.445903 3.511253 1.105645 8.601696 10.308156 7.085008 5.586637 5.338469 3.554028 3.818683 5.955620 7.441672 3.934057 2.374255 3.115759 2.554902 7.991400 6.929314 9.230156 9.314013 6.768225 8.420885 3.051001 4.345196 4.144684 0.000000 6.243526 5.172991 2.874608 6.490879 4.482330 2.939446 5.887957 5.852690 3.574529 2.211290 6.996279 7.734275 6.032999 4.594663 1.105895 8.036445 8.992851 5.460109 4.907774 5.043429 2.844752 2.648469 5.328797 6.537331 4.353262 3.208521 2.556976 3.112069 7.609960 6.710344 7.894567 7.788968 5.498604 7.014418 4.377326 5.214305 5.379129 1.789558 0.000000 7.328697 6.571021 3.511884 7.963845 5.624177 4.157702 7.414208 7.181650 4.165420 2.196475 8.377909 9.115609 7.653131 4.629779 1.106211 9.338706 10.458340 6.981632 5.810662 6.096530 4.359677 3.859654 6.918387 8.146654 5.176827 3.931228 2.506226 2.513182 9.059222 7.943713 9.126173 9.148553 7.199163 8.670830 4.019133 5.184763 5.478445 1.785821 1.787564 0.000000 3.097714 2.772648 5.662637 3.737061 3.284302 4.809527 2.850209 2.918807 6.030847 6.954636 2.195626 4.351581 4.887766 6.941609 7.977460 1.104632 4.563472 6.046788 3.311182 3.119303 5.138281 5.276808 3.864853 3.189105 5.214003 6.735553 6.868996 7.539908 3.111170 2.556072 4.108587 5.413458 4.767872 5.409210 7.871198 6.565099 7.343410 8.340589 7.714879 8.903351 0.000000 4.101980 3.433846 6.853941 3.675354 4.438138 5.795758 2.844647 3.514112 7.100391 8.167551 2.197845 4.169458 4.605141 8.168825 8.970091 1.106866 3.823313 6.031154 4.738210 4.323767 5.818470 6.238780 3.842567 2.617311 6.207526 7.603012 8.134886 8.868138 2.545646 3.107745 4.289125 5.243991 4.486951 4.772224 9.121910 7.954667 8.457645 9.267903 8.541766 9.943207 1.785257 0.000000 4.869459 4.093950 6.729585 5.100369 4.568350 6.001381 3.542380 4.516872 6.734306 8.141934 2.198106 5.708539 6.049160 7.532083 9.103747 1.105165 5.527406 7.383291 4.811627 4.053478 6.130001 6.661613 4.368553 3.807882 5.741515 7.365129 8.238133 8.654254 2.541481 2.516581 5.618915 6.798118 5.759807 6.379345 8.567975 7.194853 7.684366 9.286850 8.877178 10.104719 1.788107 1.788550 0.000000 4.741403 4.866722 8.559789 2.793766 6.305832 7.127880 4.737707 4.048123 9.244033 9.450393 5.451056 2.206503 3.100120 10.614744 9.856651 5.045475 1.106237 4.205626 6.532329 6.864733 7.000045 6.968565 5.474020 3.760834 8.673836 9.488540 9.120080 10.416813 5.691346 6.479285 3.119806 2.571062 3.813657 2.426857 11.325159 10.585613 11.133207 10.395193 9.063539 10.630591 5.139302 4.135313 5.916601 0.000000 3.944213 4.372022 8.128256 2.788423 5.682613 6.820685 4.337558 3.518000 8.785304 9.147361 4.636738 2.188593 3.790840 10.012144 9.817313 3.799535 1.104566 5.012710 5.746712 6.095077 6.891700 6.798510 5.315742 3.586139 8.122298 9.218857 8.815652 10.001771 5.031945 5.603293 2.530884 3.103610 4.351908 3.574618 10.804233 9.819751 10.517295 10.354077 9.183265 10.633932 3.771100 2.885032 4.557467 1.789769 0.000000 4.672768 5.580509 9.186183 3.463917 6.867199 7.835763 5.782054 4.451415 10.022787 10.012848 6.318145 2.189724 4.253191 11.284316 10.602632 5.540684 1.106253 5.075293 6.808427 7.465982 7.944884 7.579452 6.679930 4.983289 9.485543 10.424341 9.528653 10.911902 6.741733 7.259941 2.547642 2.509938 5.120635 3.859044 11.980205 11.097105 11.888580 11.256521 9.891016 11.301694 5.363995 4.671265 6.310561 1.787888 1.791877 0.000000 4.197889 4.512094 6.814745 2.811074 5.462603 5.455097 5.209158 3.682175 7.882377 7.106401 6.608486 2.976506 2.209752 9.281087 7.179215 6.795618 4.134130 1.104578 5.593584 6.465938 5.417822 4.732497 5.506913 4.763862 7.806708 7.973258 6.563668 8.158277 7.190931 7.247067 3.609059 2.255823 3.100058 2.570564 9.631645 9.408731 10.051861 7.944753 6.264653 7.658018 6.473459 6.457404 7.892286 4.091176 4.968859 4.655675 0.000000 3.679260 3.462575 5.111692 2.813192 4.105881 3.791667 4.324698 3.068108 6.182968 5.371761 5.798193 3.681845 2.192263 7.579645 5.417168 6.272014 4.985631 1.104763 4.353285 5.136421 3.753770 3.029663 4.420187 4.232986 6.211339 6.243988 4.918945 6.444949 6.458305 6.221480 4.121744 3.427273 2.512028 3.106852 7.884872 7.775723 8.365073 6.168729 4.517322 5.961298 5.919456 6.213282 7.363148 5.021265 5.533607 5.738215 1.787541 0.000000 5.110261 4.565299 6.487234 3.477882 5.472062 5.132363 4.942852 4.263367 7.343115 6.775347 6.471718 4.187597 2.193090 8.826091 6.524572 7.038450 5.117896 1.106267 5.913157 6.381428 4.751876 4.539330 4.882047 4.537415 7.302153 7.192996 6.466365 7.877803 6.878831 7.065715 4.969480 3.735429 2.503518 2.520688 9.143135 9.156739 9.494095 7.123222 5.489137 7.064554 6.920924 6.773301 8.134316 4.777272 5.816711 5.841707 1.787893 1.792259 0.000000 C14H31N3O 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 0 226.1692999999999 AuxInfo=1/0/N:16,14,15,17,18,11,9,10,12,13,7,6,5,8,3,4,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:14.3,18.1/rA:49O1NNNCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s1s2s4;s3;s3;s7;s4;s4;s9;s10;s11;s12;s13;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5861129 0.2005980 0.1692134 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= 14535 NPrTT= 71347 LenC2= 12961 LenP2D= 40133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.71D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -789.988727138430 -789.992564428900 -0.003837290470 -790.295569917174 -0.303005488274 -790.150311304051 0.145258613123 -790.437680787782 -0.287369483731 -790.478576746824 -0.040895959042 -790.479316855334 -0.000740108510 -790.479573979074 -0.000257123740 -790.479584193555 -0.000010214481 -790.479745388241 -0.000161194686 -790.479744511115 0.000000877127 -790.479746155335 -0.000001644220 -790.479746154403 0.000000000931 -790.479746246934 -0.000000092530 -790.479746252812 -0.000000005879 -790.479746252923 -0.000000000110 -790.479746252969 -0.000000000046 -790.479746253 17 7.863004996121e+02 -4.766229468931e+03 1.725472903150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654894. IVT= 197656 IEndB= 197656 NGot= 939524096 MDV= 507043535 LenX= 507043535 LenY= 506984530 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439471346. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.82D+02 4.97D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 7.48D+01 2.20D+00. 147 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.83D-02 4.78D-02. 147 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.03D-05 2.53D-04. 57 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 9.84D-10 1.79D-06. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.29D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 648 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.287 -6.582 176.317 1.794 -0.647 153.215 293.045 -16.871 259.300 -0.709 -7.139 290.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4421.500S Mon Apr 9 11:39:10 2018 -18.71050 -14.00800 -14.00724 -13.97806 -10.00090 -9.93162 -9.92846 -9.91624 -9.91479 -9.91219 -9.91121 -9.90937 -9.89554 -9.88758 -9.88216 -9.87972 -9.87937 -9.87731 -0.93594 -0.84136 -0.83121 -0.82179 -0.70310 -0.68977 -0.68054 -0.67883 -0.65993 -0.63099 -0.61396 -0.57470 -0.57394 -0.56608 -0.54424 -0.52562 -0.49287 -0.47546 -0.45919 -0.44031 -0.43087 -0.42208 -0.41071 -0.40129 -0.39196 -0.38980 -0.38549 -0.37548 -0.37124 -0.36349 -0.36033 -0.35081 -0.34502 -0.34135 -0.33851 -0.33382 -0.32774 -0.32533 -0.32402 -0.31634 -0.31117 -0.30941 -0.30441 -0.30004 -0.29673 -0.29451 -0.29147 -0.28990 -0.28431 -0.27916 -0.20360 -0.18094 -0.17847 -0.14998 -0.00222 0.06853 0.07304 0.07827 0.08489 0.08595 0.09582 0.09823 0.10145 0.10870 0.11099 0.11367 0.11707 0.12600 0.12827 0.13137 0.13808 0.14103 0.14483 0.14651 0.15538 0.15836 0.15944 0.16553 0.16758 0.16855 0.17184 0.17437 0.17567 0.17938 0.18276 0.18598 0.19016 0.19299 0.19636 0.19982 0.20461 0.20704 0.21051 0.21464 0.21756 0.22455 0.22873 0.23571 0.23910 0.24319 0.25310 0.25411 0.26062 0.26755 0.27190 0.27626 0.28613 0.29091 0.29798 0.30489 0.30811 0.31147 0.32103 0.32753 0.33092 0.33977 0.34339 0.35148 0.36810 0.37007 0.37261 0.38086 0.38463 0.39967 0.40067 0.40440 0.41044 0.41740 0.42739 0.43730 0.44330 0.45958 0.46048 0.47524 0.48253 0.49328 0.49987 0.50352 0.51533 0.52162 0.53400 0.54957 0.56376 0.58677 0.60332 0.67184 0.67678 0.71518 0.71988 0.74993 0.77058 0.77461 0.82526 0.83748 0.85985 0.86923 0.87281 0.88923 0.90289 0.91245 0.91980 0.92432 0.93087 0.95261 0.95679 0.95811 0.96873 0.98167 0.99424 1.01452 1.02003 1.03653 1.05034 1.06809 1.07761 1.08282 1.08931 1.09442 1.10508 1.10822 1.11047 1.11966 1.12392 1.14015 1.14512 1.15676 1.16256 1.16881 1.18115 1.19905 1.20842 1.21724 1.22254 1.23031 1.25824 1.27309 1.29344 1.34757 1.36581 1.38758 1.42706 1.44543 1.47830 1.51408 1.55539 1.74451 22.42368 22.49262 22.50816 22.52807 22.55834 22.56076 22.57377 22.61800 22.63192 22.63926 22.64877 22.65764 22.66521 22.68262 31.52107 31.54187 31.55398 41.59586 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N N 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 H -0.295362 -0.174779 -0.080120 -0.185532 -0.365429 -0.355734 -0.385291 0.258104 -0.308958 -0.385278 -0.363554 -0.328915 -0.370609 -0.700337 -0.687054 -0.678567 -0.660427 -0.662350 0.275615 0.195932 0.184062 0.214373 0.206685 0.233151 0.202486 0.181418 0.220932 0.218438 0.201385 0.197228 0.266786 0.195005 0.249065 0.208832 0.214938 0.231059 0.209340 0.218263 0.221596 0.216150 0.250945 0.201983 0.214019 0.204447 0.223685 0.213776 0.216951 0.228700 0.212950 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 O N N N C C C C C C C C C C C C C C -0.295362 -0.174779 -0.080120 -0.185532 0.106118 0.042701 0.054545 0.258104 0.074945 0.054092 0.035059 0.132875 0.087289 -0.044999 -0.031045 -0.011621 -0.018519 -0.003749 0.00000 -4.03691223e-02 -1.37823676e-01 -1.66426604e+00 2.12286720e+02 -6.58185739e+00 1.76317496e+02 1.79416550e+00 -6.47314075e-01 1.53214696e+02 -7.3519 -0.0007 -0.0005 -0.0002 1.2956 8.0851 17.3747 27.0350 31.0634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3595 26.8712 30.5281 31.6747 44.1259 54.1305 62.4503 65.2137 71.5428 87.6219 94.4618 135.8263 146.9352 169.5904 184.6444 201.1569 211.0773 223.3191 229.6574 253.2846 268.6161 280.7332 295.3637 313.5217 322.6893 352.0060 360.1985 386.7100 411.3307 458.3629 479.3080 486.9597 523.8560 553.8390 586.8189 684.7084 720.9987 747.8752 758.2111 771.6598 774.4276 784.0950 794.1851 808.1473 848.7082 871.7616 895.2851 898.6921 931.1826 970.5635 978.8170 1016.9540 1029.3663 1049.8963 1058.0926 1065.2318 1066.5497 1073.2730 1075.6447 1083.2903 1087.6308 1098.5455 1109.5597 1121.3843 1142.8656 1197.5710 1203.7477 1206.4206 1219.9654 1242.3451 1258.0448 1265.1768 1280.1922 1287.7568 1294.9767 1314.3056 1325.1948 1334.0802 1338.5190 1340.4252 1347.2309 1350.4516 1367.0113 1369.7241 1377.0454 1379.3618 1383.6408 1384.8854 1387.9993 1393.9565 1403.3502 1453.0192 1458.7679 1462.8997 1464.7738 1467.7909 1468.0138 1468.8011 1468.9319 1473.8180 1476.2362 1476.7810 1478.3908 1481.5135 1482.6255 1488.5857 1489.6670 1490.7916 1498.3868 1566.4396 2847.8750 2868.4270 2963.1413 2975.2170 2975.9678 2976.9980 2978.4527 2981.5862 2982.1991 2983.0393 2992.1500 2999.0817 3010.1622 3015.0607 3023.6294 3029.0165 3039.8697 3060.5279 3068.6717 3069.9891 3070.6457 3075.1672 3077.8942 3078.4374 3078.5636 3080.1597 3083.7050 3089.1778 3089.2270 3096.3475 3097.2148 3.4969 3.0221 3.4428 3.1887 2.3289 2.6676 2.4332 2.7945 5.6998 2.6261 2.8590 2.7671 1.7194 1.4353 2.5940 1.4475 1.1311 1.2696 1.3620 1.7355 1.9312 1.5539 2.0788 2.5036 2.7495 2.8116 2.4650 2.4670 2.4232 2.8572 2.8741 2.8288 3.0045 3.0521 4.0555 3.3353 5.2944 2.4890 1.4300 1.1378 1.2055 1.2042 1.3360 1.1969 2.6604 2.1359 1.9960 1.5363 1.9883 2.4442 2.1080 2.3370 2.5739 2.1266 2.1183 2.0705 1.9325 2.4519 1.9599 2.1514 2.2667 1.7558 1.7663 1.8366 2.0308 2.8867 2.3706 2.4458 2.2981 1.5494 1.2266 1.3561 1.2321 1.2706 1.2192 1.2992 1.4018 1.3427 1.2933 1.2551 1.3281 1.3121 1.3731 1.2921 1.2684 1.3092 1.2194 1.2261 1.2447 1.2670 1.9511 1.0734 1.0742 1.0733 1.0906 1.0613 1.0535 1.0517 1.0542 1.0655 1.0488 1.0592 1.0543 1.0540 1.0876 1.0695 1.0858 1.0723 1.0795 6.8211 1.0717 1.0702 1.0654 1.0348 1.0380 1.0387 1.0562 1.0479 1.0566 1.0367 1.0603 1.0664 1.0843 1.0717 1.0987 1.0836 1.1006 1.0970 1.0976 1.0985 1.0989 1.0995 1.0977 1.0971 1.0998 1.0955 1.0998 1.0998 1.1004 1.1005 1.1000 0.0004 0.0013 0.0019 0.0019 0.0027 0.0046 0.0056 0.0070 0.0172 0.0119 0.0150 0.0301 0.0219 0.0243 0.0521 0.0345 0.0297 0.0373 0.0423 0.0656 0.0821 0.0722 0.1068 0.1450 0.1687 0.2053 0.1884 0.2174 0.2416 0.3537 0.3890 0.3952 0.4858 0.5516 0.8228 0.9213 1.6216 0.8202 0.4844 0.3992 0.4260 0.4362 0.4965 0.4606 1.1290 0.9564 0.9426 0.7310 1.0158 1.3565 1.1899 1.4240 1.6069 1.3811 1.3973 1.3843 1.2952 1.6641 1.3360 1.4875 1.5798 1.2484 1.2812 1.3607 1.5628 2.4392 2.0238 2.0973 2.0152 1.4090 1.1438 1.2789 1.1897 1.2414 1.2046 1.3223 1.4504 1.4080 1.3652 1.3286 1.4202 1.4098 1.5118 1.4283 1.4171 1.4676 1.3754 1.3855 1.4128 1.4505 2.2639 1.3352 1.3469 1.3533 1.3787 1.3472 1.3376 1.3368 1.3402 1.3636 1.3466 1.3610 1.3577 1.3630 1.4086 1.3963 1.4196 1.4041 1.4279 9.8613 5.1209 5.1880 5.5113 5.3970 5.4164 5.4238 5.5206 5.4888 5.5364 5.4351 5.5929 5.6514 5.7889 5.7403 5.9180 5.8576 5.9922 6.0543 6.0896 6.0998 6.1049 6.1258 6.1268 6.1258 6.1414 6.1239 6.1621 6.1839 6.1870 6.2166 6.2172 0.1238 0.2187 0.2530 0.5953 0.0935 0.6040 0.3124 0.2610 3.9103 0.3878 0.3096 3.7393 1.2509 1.2182 0.1411 0.1989 0.4795 0.0759 0.4464 1.6530 0.0090 1.8271 2.2863 0.3042 2.0598 9.7116 12.7672 8.7089 2.2467 9.6231 5.2131 11.7402 9.3532 6.2670 8.5930 2.3618 12.2567 7.8613 8.8013 10.8503 7.6765 11.6862 14.4103 5.4335 3.7116 5.9467 5.5178 6.4171 5.2748 9.6538 26.1114 3.6671 21.6678 10.1853 1.5940 29.6617 0.6000 43.9355 14.4727 15.9300 11.6837 14.0028 64.0430 39.6758 99.3973 30.7891 13.6777 26.5104 8.9695 151.3659 4.7756 17.3189 14.0820 20.9540 36.7558 11.4026 17.0865 2.3093 1.2191 14.8555 5.7098 6.3983 5.1643 19.2400 21.5964 2.5225 2.6264 45.2598 24.2303 31.1914 260.9337 1.3415 12.1632 10.5279 12.8409 26.8582 14.2284 2.2640 0.9552 13.7417 7.2526 2.0237 3.5990 9.3042 17.8689 11.4201 25.2702 52.9755 1.9996 208.5694 74.7258 102.6649 24.5693 28.0825 29.3213 51.7272 22.4546 78.3649 26.2582 27.0935 48.8838 40.7086 26.4135 17.2230 27.7304 34.0679 18.8713 14.0578 7.1266 26.2563 47.3277 76.6295 39.3875 73.1780 26.1403 51.5390 49.0540 14.1895 55.6460 48.7366 6.0427 8 7 7 7 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 1 -0.07 -0.02 -0.02 0.01 0.09 -0.02 0.03 0.00 0.01 -0.04 0.00 -0.01 0.00 0.11 -0.05 0.04 0.03 0.02 0.06 0.09 -0.01 -0.04 0.02 -0.02 -0.02 -0.08 -0.04 0.08 -0.02 0.08 0.09 0.09 0.01 -0.07 -0.08 0.01 -0.05 0.03 -0.03 -0.05 -0.11 -0.08 0.13 -0.10 0.13 0.07 0.06 0.04 -0.02 -0.14 0.05 -0.14 0.05 -0.07 -0.02 0.21 -0.04 -0.02 0.08 -0.16 0.03 -0.03 0.02 0.08 0.07 0.09 0.08 0.11 -0.03 0.07 0.07 0.02 -0.06 -0.05 -0.07 0.01 -0.14 -0.02 0.10 0.05 0.11 0.06 -0.03 0.05 0.13 0.09 0.02 0.09 0.11 -0.02 -0.08 -0.08 0.01 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