Gaussian 09 GINC-KIMIK2065 CBGUSER 000041169 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,9,10,6,14,11,7,12,4,15,5,8,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s3s9;s6;s8s11;s1s8;s7;s2s13s14;s11;s12;s16;s17s18;s1;s2;s4;s6;s6;s9;s9;s3;s10;s10;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30931.inp" -scrdir="/scratch/" chk=000041169.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041169 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 16 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 19 20 20 20 21 21 21 13 20 15 21 4 10 27 5 6 22 7 8 11 23 24 9 14 12 13 10 25 26 28 29 12 16 17 15 15 30 18 31 19 32 19 33 34 35 36 37 38 39 40 1.3666 1.4242 1.364 1.4254 1.4714 1.463 1.0197 1.521 1.5368 1.1002 1.4093 1.4164 1.5125 1.0985 1.0977 1.5075 1.3967 1.4836 1.4053 1.5286 1.0965 1.0976 1.0975 1.0957 1.415 1.4029 1.4061 1.3972 1.3909 1.0874 1.3913 1.087 1.3981 1.0838 1.3903 1.0859 1.0864 1.0949 1.0935 1.0943 1.0934 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 4 4 10 3 3 3 5 5 6 4 4 7 4 4 4 11 11 23 5 5 9 5 5 12 7 7 7 10 10 25 3 3 3 9 9 28 6 6 12 8 8 11 1 1 8 7 7 15 2 2 13 11 11 18 12 12 19 16 16 19 17 17 18 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 10 27 27 5 6 22 6 22 22 7 8 8 11 23 24 23 24 24 9 14 14 12 13 13 10 25 26 25 26 26 9 28 29 28 29 29 12 16 16 11 17 17 8 15 15 15 30 30 13 14 14 18 31 31 19 32 32 19 33 33 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.8718 116.9717 110.0938 109.2673 109.5492 113.5873 109.0102 108.3531 110.3407 106.7955 108.6112 119.7748 119.0861 121.0741 110.8134 111.0846 109.383 108.0081 109.9375 107.5486 120.5861 119.5468 119.7759 119.303 117.6718 123.0117 112.8231 109.8764 107.97 108.8765 109.3784 107.7915 110.9333 110.1128 109.3342 110.5464 109.0633 106.7469 119.5705 119.6317 120.7585 119.2078 123.1523 117.6389 123.0158 115.5502 121.2748 120.0876 120.038 119.8718 120.7461 118.9112 120.3342 120.2879 120.4349 119.2766 121.2715 122.8859 115.7387 119.7624 120.1099 120.127 120.2549 119.8411 119.901 111.1908 108.1967 110.5703 108.5036 109.8404 108.4586 108.2705 110.6644 110.5002 108.6258 108.6468 110.0687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 13 21 21 15 15 15 10 10 10 27 27 27 4 4 4 27 27 27 3 3 6 6 22 22 3 3 3 5 5 5 22 22 22 4 4 8 8 4 4 7 7 4 4 23 23 24 24 5 5 5 14 14 14 5 5 9 9 5 5 13 13 5 5 12 12 7 7 7 25 25 25 26 26 26 6 6 16 16 6 6 12 12 8 8 11 11 1 1 8 8 7 7 30 30 11 11 31 31 12 12 32 32 16 16 33 33 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 13 13 20 20 20 15 15 21 21 21 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 8 15 35 36 37 13 14 38 39 40 5 6 22 5 6 22 9 28 29 9 28 29 7 8 7 8 7 8 11 23 24 11 23 24 11 23 24 9 14 9 14 12 13 12 13 12 16 12 16 12 16 10 25 26 10 25 26 15 30 15 30 11 17 11 17 1 15 1 15 3 28 29 3 28 29 3 28 29 8 17 8 17 18 31 18 31 19 32 19 32 2 14 2 14 2 13 2 13 19 33 19 33 18 34 18 34 17 34 17 34 90.0043 -85.4585 -52.5632 -171.6241 69.7331 -89.9982 91.0601 179.4168 60.4707 -61.7074 -51.7987 -175.2756 66.6939 -172.1513 64.3718 -53.6586 65.0967 -57.6042 -174.5845 -174.7208 62.5782 -54.4021 22.1428 -160.7549 144.8902 -38.0076 -97.2421 79.8601 177.9354 57.8673 -60.7016 52.5483 -67.5199 173.9113 -64.1968 175.7351 57.1663 -5.2357 178.244 177.721 1.2007 3.1316 -178.164 -179.805 -1.1006 -35.8307 146.4326 86.0571 -91.6796 -156.8666 25.3967 17.3119 139.0063 -103.682 -166.1757 -44.4813 72.8304 -0.7894 178.6276 -177.3383 2.0787 17.0757 -162.5493 -161.556 18.819 -174.5923 0.6176 4.0603 179.2702 -46.917 75.5325 -167.3965 -169.1748 -46.7253 70.3457 73.2716 -164.2789 -47.2079 0.695 -179.6594 178.4057 -1.9488 179.2483 -1.0332 1.539 -178.7425 -179.2 4.6657 1.1695 -174.9648 -3.6144 175.3123 -179.1631 -0.2365 179.2613 0.3152 -0.1566 -179.1028 -0.2814 179.4126 179.9969 -0.3091 0.0385 -179.3433 176.4351 -2.9467 -0.5026 178.8788 179.8034 -0.8151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12246 LenP2D= 39696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.74D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.00701 0.00805 0.01090 0.01183 0.01271 0.01372 0.01429 0.01521 0.01579 0.01721 0.01806 0.01938 0.02073 0.02085 0.02105 0.02127 0.02148 0.02164 0.02173 0.02180 0.02209 0.02238 0.02321 0.03259 0.03370 0.03934 0.04408 0.04587 0.05304 0.05591 0.05892 0.06238 0.06611 0.08112 0.08742 0.08816 0.09253 0.09348 0.10075 0.10224 0.10266 0.10745 0.10792 0.12137 0.14517 0.15301 0.15915 0.15999 0.16000 0.16001 0.16002 0.16005 0.16012 0.16052 0.16143 0.16717 0.16919 0.19312 0.21194 0.21978 0.22361 0.22653 0.23257 0.23950 0.24730 0.24831 0.24909 0.25050 0.26707 0.27192 0.27755 0.29155 0.29945 0.30417 0.31518 0.32738 0.33715 0.33849 0.33948 0.33953 0.34044 0.34085 0.34198 0.34263 0.34288 0.34317 0.34415 0.34457 0.34641 0.34685 0.35140 0.35166 0.35238 0.35308 0.35451 0.36792 0.38203 0.38832 0.40504 0.41318 0.41736 0.42291 0.44100 0.44226 0.45537 0.45629 0.45817 0.46944 0.47657 0.49162 0.50318 0.51859 0.55106 RFO step: Lambda=-4.93664499D-07. 1 2 3 0.00117911 0.00000133 0.00000000 0.00000138 0.00000084 0.00000084 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 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 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 2.68163 2.80164 2.67651 2.79826 2.78935 2.79109 1.94205 2.89247 2.91153 2.12410 2.67752 2.71111 2.86930 2.09502 2.09174 2.88052 2.67328 2.82442 2.69489 2.90917 2.09220 2.09302 2.11465 2.08788 2.70639 2.66818 2.68913 2.69036 2.65345 2.07009 2.67022 2.07292 2.66670 2.06183 2.67030 2.07096 2.07094 2.08991 2.08063 2.08793 2.08049 2.08687 2.09187 1.98616 2.00687 1.97544 1.94580 1.97631 1.93917 1.93060 1.94598 1.90269 1.86829 1.87467 2.10802 2.05664 2.11852 1.90652 1.88348 1.92674 1.94644 1.92680 1.87335 2.11634 2.08065 2.08619 2.07192 2.05980 2.15111 1.94934 1.92094 1.90273 1.92483 1.89225 1.87174 1.88640 1.96450 1.90222 1.90892 1.92383 1.87815 2.07164 2.11591 2.09545 2.06848 2.14912 2.06540 2.11011 2.07170 2.10135 2.10494 2.11245 2.06579 2.12064 2.06126 2.09975 2.11199 2.07778 2.09340 2.11252 2.07795 2.09270 2.08137 2.09900 2.10271 2.09930 2.08699 2.09689 1.92100 1.84223 1.92637 1.91869 1.92528 1.92875 1.83923 1.93443 1.92112 1.93072 1.91699 1.91998 1.91546 -1.23317 -1.09649 3.11708 1.03272 -1.13443 2.06658 3.12188 1.03264 -1.09533 -0.88175 -2.99748 1.20081 -3.13382 1.03364 -1.05126 1.19288 -0.91716 -2.99937 -2.85397 1.31917 -0.76303 0.28526 -2.85578 2.41729 -0.72376 -1.84317 1.29897 -3.11790 1.04626 -0.99609 1.02809 -1.09093 -3.13328 -0.99053 -3.10956 1.13128 -0.02806 3.11574 3.11297 -0.02642 0.01755 3.13136 -3.12349 -0.00968 -0.68360 2.43719 1.39680 -1.76559 -2.80538 0.31542 0.31862 2.46276 -1.77201 -2.82518 -0.68105 1.36737 0.02427 -3.11857 -3.11515 0.02519 0.38651 -2.73438 -2.72576 0.43654 -3.10045 0.04830 0.01200 -3.12243 -0.85579 1.28851 -2.93307 -2.99771 -0.85341 1.20819 1.24100 -2.89789 -0.83628 -0.02553 3.09636 3.13661 -0.02468 -3.11384 0.02026 0.00667 3.14078 -3.13964 -0.00448 0.02263 -3.12540 0.01639 3.09728 -3.13220 -0.05132 3.09711 0.01420 -0.04326 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0.00084 0.00056 0.00030 -0.00014 -0.00018 0.00003 -0.00017 0.00009 -0.00014 0.00004 0.00005 0.00000 0.00006 -0.00003 -0.00009 0.00006 0.00003 0.00006 -0.00013 -0.00004 0.00008 0.00001 0.00018 -0.00002 -0.00012 -0.00002 -0.00004 0.00005 -0.00021 0.00004 0.00000 -0.00005 0.00003 0.00005 -0.00003 0.00004 0.00000 0.00002 0.00007 -0.00022 0.00011 -0.00039 -0.00083 -0.00039 -0.00010 -0.00022 -0.00026 0.00008 0.00009 0.00046 -0.00004 -0.00007 0.00011 0.00002 -0.00034 0.00017 0.00033 0.00009 -0.00028 0.00013 -0.00002 -0.00011 -0.00004 -0.00013 0.00016 0.00009 -0.00011 0.00016 0.00039 -0.00033 -0.00022 -0.00048 0.00002 -0.00012 0.00014 0.00001 0.00043 0.00007 0.00009 -0.00017 -0.00008 0.00005 0.00003 -0.00004 -0.00002 0.00006 -0.00004 0.00016 -0.00012 -0.00007 0.00002 0.00005 0.00015 -0.00020 0.00006 0.00001 -0.00083 0.00082 -0.00004 0.00001 0.00003 0.00003 -0.00006 0.00003 0.00012 0.00008 0.00004 -0.00001 -0.00041 0.00020 0.00005 0.00025 0.00010 -0.00002 -0.00006 -0.00030 -0.00096 -0.00062 0.00123 0.00113 0.00082 -0.00169 -0.00160 -0.00151 -0.00165 -0.00151 -0.00054 -0.00042 -0.00067 0.00105 0.00118 0.00092 0.00059 0.00073 0.00025 -0.00126 -0.00112 -0.00159 -0.00003 0.00012 -0.00033 -0.00018 0.00030 0.00044 -0.00024 -0.00044 -0.00001 -0.00001 -0.00022 0.00022 -0.00040 -0.00060 -0.00016 0.00044 0.00070 0.00029 0.00055 0.00002 -0.00037 0.00016 -0.00022 0.00042 -0.00005 0.00021 -0.00026 0.00013 -0.00034 -0.00014 0.00035 0.00011 -0.00040 0.00009 -0.00015 -0.00027 -0.00026 -0.00002 0.00000 0.00031 0.00029 0.00073 0.00070 -0.00003 -0.00038 -0.00044 -0.00079 -0.00036 -0.00055 0.00006 -0.00056 -0.00075 -0.00014 -0.00033 -0.00052 0.00010 -0.00055 -0.00053 -0.00008 -0.00006 0.00058 0.00042 0.00011 -0.00005 -0.00009 -0.00021 -0.00011 -0.00023 0.00041 0.00031 0.00075 0.00065 -0.00042 -0.00033 -0.00043 -0.00034 0.00002 0.00015 0.00018 0.00032 0.00024 0.00027 0.00037 0.00041 -0.00019 -0.00023 -0.00033 -0.00036 2.68209 2.80161 2.67705 2.79812 2.79019 2.79165 1.94236 2.89233 2.91135 2.12412 2.67735 2.71120 2.86915 2.09506 2.09178 2.88052 2.67333 2.82438 2.69481 2.90923 2.09223 2.09308 2.11453 2.08784 2.70647 2.66819 2.68931 2.69033 2.65333 2.07008 2.67018 2.07297 2.66649 2.06188 2.67029 2.07092 2.07098 2.08996 2.08060 2.08797 2.08049 2.08689 2.09194 1.98594 2.00698 1.97505 1.94497 1.97592 1.93907 1.93038 1.94572 1.90276 1.86838 1.87513 2.10798 2.05657 2.11863 1.90655 1.88314 1.92691 1.94677 1.92689 1.87307 2.11647 2.08063 2.08609 2.07187 2.05967 2.15127 1.94943 1.92083 1.90288 1.92522 1.89192 1.87152 1.88592 1.96453 1.90210 1.90906 1.92384 1.87858 2.07171 2.11600 2.09528 2.06840 2.14917 2.06543 2.11007 2.07169 2.10141 2.10490 2.11261 2.06567 2.12056 2.06128 2.09980 2.11214 2.07757 2.09345 2.11252 2.07713 2.09352 2.08132 2.09902 2.10274 2.09933 2.08693 2.09692 1.92112 1.84231 1.92641 1.91868 1.92487 1.92895 1.83928 1.93468 1.92122 1.93070 1.91693 1.91968 1.91449 -1.23380 -1.09525 3.11821 1.03354 -1.13612 2.06498 3.12037 1.03100 -1.09684 -0.88230 -2.99790 1.20013 -3.13277 1.03482 -1.05034 1.19347 -0.91644 -2.99911 -2.85523 1.31805 -0.76463 0.28524 -2.85566 2.41696 -0.72394 -1.84288 1.29941 -3.11814 1.04582 -0.99610 1.02808 -1.09115 -3.13306 -0.99093 -3.11016 1.13111 -0.02762 3.11644 3.11326 -0.02587 0.01757 3.13099 -3.12333 -0.00991 -0.68318 2.43714 1.39701 -1.76585 -2.80524 0.31508 0.31848 2.46311 -1.77190 -2.82558 -0.68096 1.36722 0.02400 -3.11883 -3.11517 0.02518 0.38682 -2.73409 -2.72503 0.43724 -3.10048 0.04792 0.01156 -3.12322 -0.85615 1.28796 -2.93301 -2.99827 -0.85416 1.20806 1.24067 -2.89840 -0.83618 -0.02608 3.09584 3.13652 -0.02475 -3.11326 0.02069 0.00678 3.14073 -3.13972 -0.00469 0.02252 -3.12563 0.01680 3.09759 -3.13146 -0.05066 3.09669 0.01387 -0.04369 -3.12652 0.01403 3.14038 -3.11985 0.00650 -0.00205 -3.13902 -3.13702 0.00919 -0.01640 3.12054 3.14046 -0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000033 0.009690 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.467942e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 19 20 20 20 21 21 21 13 20 15 21 4 10 27 5 6 22 7 8 11 23 24 9 14 12 13 10 25 26 28 29 12 16 17 15 15 30 18 31 19 32 19 33 34 35 36 37 38 39 40 1.4191 1.4826 1.4163 1.4808 1.4761 1.477 1.0277 1.5306 1.5407 1.124 1.4169 1.4347 1.5184 1.1086 1.1069 1.5243 1.4146 1.4946 1.4261 1.5395 1.1071 1.1076 1.119 1.1049 1.4322 1.4119 1.423 1.4237 1.4041 1.0954 1.413 1.0969 1.4112 1.0911 1.4131 1.0959 1.0959 1.1059 1.101 1.1049 1.1009 1.1043 1.107 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 15 4 4 10 3 3 3 5 5 6 4 4 7 4 4 4 11 11 23 5 5 9 5 5 12 7 7 7 10 10 25 3 3 3 9 9 28 6 6 12 8 8 11 1 1 8 7 7 15 2 2 13 11 11 18 12 12 19 16 16 19 17 17 18 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 10 27 27 5 6 22 6 22 22 7 8 8 11 23 24 23 24 24 9 14 14 12 13 13 10 25 26 25 26 26 9 28 29 28 29 29 12 16 16 11 17 17 8 15 15 15 30 30 13 14 14 18 31 31 19 32 32 19 33 33 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 113.7987 114.9854 113.1845 111.4861 113.234 111.1064 110.6154 111.4964 109.0159 107.0453 107.4109 120.7809 117.8367 121.3824 109.2358 107.9157 110.394 111.5228 110.3976 107.3348 121.2572 119.2126 119.53 118.7121 118.018 123.2494 111.6888 110.0618 109.0182 110.2846 108.418 107.2429 108.083 112.5577 108.9893 109.3728 110.2271 107.6103 118.696 121.2329 120.0603 118.5154 123.1355 118.3388 120.9006 118.6999 120.3982 120.6042 121.0346 118.3612 121.5036 118.1015 120.3068 121.0081 119.0477 119.9427 121.0382 119.058 119.9028 119.2535 120.2641 120.4766 120.281 119.5757 120.1428 110.0649 105.552 110.3731 109.9329 110.3104 110.509 105.3801 110.8347 110.072 110.6223 109.8354 110.0067 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 20 20 13 13 13 21 21 15 15 15 10 10 10 27 27 27 4 4 4 27 27 27 3 3 6 6 22 22 3 3 3 5 5 5 22 22 22 4 4 8 8 4 4 7 7 4 4 23 23 24 24 5 5 5 14 14 14 5 5 9 9 5 5 13 13 5 5 12 12 7 7 7 25 25 25 26 26 26 6 6 16 16 6 6 12 12 8 8 11 11 1 1 8 8 7 7 30 30 11 11 31 31 12 12 32 32 16 16 33 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 13 13 20 20 20 15 15 21 21 21 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 8 15 35 36 37 13 14 38 39 40 5 6 22 5 6 22 9 28 29 9 28 29 7 8 7 8 7 8 11 23 24 11 23 24 11 23 24 9 14 9 14 12 13 12 13 12 16 12 16 12 16 10 25 26 10 25 26 15 30 15 30 11 17 11 17 1 15 1 15 3 28 29 3 28 29 3 28 29 8 17 8 17 18 31 18 31 19 32 19 32 2 14 2 14 2 13 2 13 19 33 19 33 18 34 18 34 17 34 17 109.7477 -70.6557 -62.824 178.5955 59.1703 -64.9978 118.4063 178.8705 59.166 -62.7579 -50.5208 -171.7431 68.8012 -179.5545 59.2231 -60.2325 68.3473 -52.5495 -171.851 -163.5203 75.583 -43.7185 16.3444 -163.6242 138.5004 -41.4682 -105.6061 74.4254 -178.6427 59.9462 -57.0718 58.9053 -62.5057 -179.5238 -56.7534 -178.1645 64.8175 -1.6077 178.5188 178.3598 -1.5137 1.0054 179.4135 -178.963 -0.5549 -39.1676 139.6408 80.0309 -101.1607 -160.7363 18.0721 18.2557 141.1058 -101.5286 -161.8712 -39.0211 78.3445 1.3907 -178.681 -178.485 1.4432 22.1452 -156.6685 -156.1744 25.0119 -177.6428 2.7674 0.6877 -178.9021 -49.033 73.8262 -168.0525 -171.756 -48.8967 69.2245 71.1041 -166.0366 -47.9154 -1.4629 177.4085 179.7143 -1.4143 -178.4102 1.1611 0.3822 179.9534 -179.888 -0.2564 1.2963 -179.0721 0.9392 177.461 -179.4621 -2.9403 177.4516 0.8133 -2.4785 -179.1168 0.8029 179.922 -178.7645 0.3546 -0.131 -179.8685 -179.7595 0.5031 -0.9291 178.8069 179.9538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,16,17,9,10,6,14,11,7,12,4,15,5,8,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s3s9;s6;s8s11;s1s8;s7;s2s13s14;s11;s12;s16;s17s18;s1;s2;s4;s6;s6;s9;s9;s3;s10;s10;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845567 0.000000 6.203814 6.453498 0.000000 5.014682 5.767344 1.476059 0.000000 3.764347 4.236739 2.479663 1.530629 0.000000 5.130862 6.433698 2.480727 1.540716 2.500684 0.000000 4.260920 3.724963 2.815992 2.563220 1.416882 3.723538 0.000000 2.475064 3.777219 3.784459 2.540053 1.434659 2.875004 2.486543 0.000000 5.783972 4.955972 2.441917 2.991375 2.563666 4.288627 1.524306 3.888460 0.000000 6.546051 6.221868 1.476981 2.465120 2.867493 3.815511 2.535335 4.292367 1.539468 0.000000 4.340154 6.242362 3.805375 2.494131 2.907995 1.518368 4.309478 2.515694 5.246798 4.956332 0.000000 2.974520 5.047584 4.300708 2.867832 2.520392 2.538659 3.835009 1.494616 5.081642 5.137496 1.432159 0.000000 1.419057 2.477955 4.915414 3.843579 2.452365 4.240737 2.842848 1.426077 4.366627 5.156921 3.809814 2.569988 0.000000 3.735063 2.418928 4.224306 3.854301 2.442383 4.852558 1.414638 2.854596 2.539753 3.833380 5.157860 4.348287 2.452758 0.000000 2.445595 1.416349 5.088899 4.351711 2.821302 5.063527 2.448539 2.472894 3.837095 4.966424 4.965008 3.864740 1.423675 1.404143 0.000000 5.262642 7.472045 4.928698 3.722538 4.307836 2.553871 5.715082 3.816692 6.602045 6.163049 1.411939 2.463831 5.003744 6.548570 6.259694 0.000000 2.851824 5.435013 5.685226 4.226132 3.811604 3.836988 5.024954 2.565945 6.361093 6.460060 2.451715 1.423027 3.097694 5.289187 4.501982 2.815236 0.000000 5.191082 7.730740 6.177190 4.853684 5.171749 3.855412 6.570327 4.351355 7.628013 7.304150 2.458818 2.857409 5.291193 7.202101 6.666051 1.413020 2.449300 0.000000 4.134782 6.818896 6.486017 5.046579 4.963151 4.348920 6.272077 3.855087 7.515433 7.421835 2.831063 2.467221 4.493088 6.654675 5.904616 2.438201 1.411158 1.413061 0.000000 1.482562 3.113173 6.953248 5.887448 4.645300 5.790399 5.013283 3.466957 6.476681 7.374842 5.081951 3.902975 2.430970 4.364306 3.093966 5.928113 3.806275 5.855891 4.890865 0.000000 3.047376 1.480774 7.394978 6.562408 5.074282 7.265076 4.714117 4.430355 5.965574 7.109072 6.851448 5.517061 3.107753 3.496390 2.443456 7.970829 5.587972 8.014540 6.923979 3.568612 0.000000 5.288785 6.187777 2.158269 1.124024 2.148228 2.161857 3.166041 2.904011 3.575662 2.829893 2.677886 2.998521 4.209307 4.376373 4.792673 3.700701 4.152714 4.698356 4.872769 6.362417 6.762467 0.000000 5.169907 6.299136 2.707160 2.157258 2.732047 1.108638 3.733171 3.108993 4.264905 4.037202 2.183951 3.003297 4.285312 4.766191 4.997399 3.172384 4.309537 4.429552 4.882390 5.561987 7.302747 3.073206 0.000000 6.188268 7.521278 2.722210 2.188064 3.471983 1.106901 4.615771 3.938697 4.928358 4.147528 2.168459 3.439903 5.327916 5.840987 6.138666 2.665026 4.599215 4.064859 4.848036 6.852122 8.333478 2.529809 1.784819 0.000000 6.254104 5.007147 3.407113 3.930169 3.387499 5.315926 2.169585 4.600388 1.107143 2.185751 6.180978 5.878984 4.862945 2.715611 4.088099 7.539016 7.064835 8.493543 8.276870 6.994368 5.896170 4.323050 5.352793 5.946500 0.000000 6.201727 5.256152 2.762669 3.526574 3.152313 4.561594 2.156514 4.410170 1.107577 2.161970 5.648540 5.583294 4.822729 2.959716 4.239015 6.990963 6.910249 8.084458 8.041620 6.664891 6.443823 4.320597 4.273787 5.172590 1.783105 0.000000 7.045634 7.461147 1.027691 2.084736 3.385555 2.705276 3.835664 4.586303 3.354780 2.105989 4.094838 4.851494 5.814156 5.247215 6.083414 4.994474 6.193512 6.312052 6.815443 7.805965 8.369646 2.478411 3.035998 2.510213 4.236934 3.607048 0.000000 6.638583 6.381027 2.168352 2.718589 3.119083 4.195342 2.899698 4.429108 2.182905 1.119027 5.124840 5.209892 5.290805 4.095115 5.141531 6.269794 6.411688 7.304622 7.355048 7.647255 7.059025 2.626802 4.660796 4.489390 2.452780 3.079308 2.611049 0.000000 7.597048 7.110718 2.112859 3.403502 3.924180 4.592670 3.482579 5.356714 2.183305 1.104860 5.865828 6.170618 6.198523 4.692998 5.918254 7.006176 7.516430 8.217363 8.430895 8.356155 8.050309 3.766196 4.716801 4.748106 2.589178 2.424455 2.362898 1.794726 0.000000 4.596423 2.607763 4.873958 4.749833 3.444583 5.822525 2.190678 3.949697 2.758222 4.220485 6.228419 5.443631 3.434298 1.095446 2.152431 7.626561 6.358949 8.297486 7.735202 5.089200 3.672184 5.266267 5.676759 6.767874 2.559472 3.028837 5.885566 4.494707 4.906835 0.000000 6.293672 8.386111 5.035293 4.063271 4.934576 2.752936 6.305020 4.682966 6.998304 6.377976 2.168149 3.452428 5.942767 7.273594 7.127113 1.096942 3.912105 2.178812 3.434347 6.893447 8.964683 4.062791 3.319514 2.423382 7.980116 7.314168 4.888923 6.537946 7.094943 8.322833 0.000000 2.197070 4.861459 6.301146 4.866047 4.151901 4.708623 5.162705 2.785913 6.597694 6.888699 3.440085 2.173398 2.808320 5.145637 4.149274 3.906305 1.091075 3.436290 2.171856 3.281769 4.793748 4.783129 5.113639 5.555676 7.176537 7.183448 6.915645 6.787271 7.977421 6.152134 5.003160 0.000000 6.183221 8.789536 7.071820 5.810291 6.236575 4.733813 7.642665 5.447152 8.655481 8.246522 3.449946 3.953311 6.366981 8.297175 7.751589 2.181404 3.444401 1.095907 2.183711 6.777864 9.030355 5.605227 5.291206 4.757454 9.532823 9.098390 7.099563 8.230083 9.117517 9.392488 2.512873 4.344212 0.000000 4.548792 7.323970 7.549968 6.097232 5.928290 5.444535 7.183920 4.735750 8.479842 8.432866 3.926880 3.454379 5.161354 7.439905 6.561489 3.434709 2.172316 2.180133 1.095896 5.242831 7.247622 5.864577 5.961834 5.923592 9.188292 9.032805 7.886688 8.310120 9.459877 8.496221 4.344948 2.496020 2.519209 0.000000 2.132165 3.828629 6.597619 5.572646 4.499225 5.237097 5.006688 3.387564 6.401202 7.202785 4.586474 3.637251 2.731346 4.596244 3.531458 5.376183 3.709017 5.414573 4.660705 1.105932 4.527298 6.166608 4.871313 6.258276 7.064519 6.472213 7.389086 7.593385 8.140597 5.388598 6.256851 3.489645 6.310225 5.130293 0.000000 2.070154 3.869267 7.937741 6.792446 5.605647 6.608980 6.044281 4.327126 7.529417 8.388333 5.720158 4.520563 3.329993 5.372157 4.038647 6.378635 4.082775 6.068072 4.977999 1.101022 3.982833 7.177101 6.438128 7.632750 8.021375 7.754590 8.758045 8.600155 9.392502 6.069966 7.375274 3.412748 6.888398 5.100738 1.807091 0.000000 2.135245 2.455792 7.162847 6.259740 4.890506 6.336254 4.944339 3.933943 6.329623 7.415884 5.836948 4.679035 2.707949 4.052115 2.824861 6.812655 4.766213 6.861529 5.930912 1.104883 3.104403 6.810097 6.017187 7.427188 6.736741 6.433662 8.083700 7.739254 8.342024 4.575097 7.743831 4.222069 7.815257 6.316645 1.814422 1.812575 0.000000 3.849179 2.066286 8.366736 7.589735 6.080917 8.259839 5.628261 5.442800 6.807665 8.041644 7.850051 6.512912 4.070207 4.317507 3.334925 8.951908 6.524235 8.952620 7.824555 4.040544 1.100949 7.837354 8.221157 9.342185 6.672322 7.192503 9.358959 8.033753 8.936882 4.298550 9.951279 5.682044 9.948682 8.078827 5.039447 4.302226 3.386372 0.000000 2.371655 2.139033 7.502915 6.488950 5.068661 7.029688 5.017151 4.156715 6.401204 7.395820 6.398804 4.996630 2.853335 3.989774 2.732199 7.390226 4.824514 7.271335 6.089602 3.042061 1.104327 6.614404 7.136762 8.087337 6.469724 6.928236 8.430351 7.306752 8.406393 4.413195 8.431268 3.924600 8.242014 6.308746 4.071831 3.262739 2.889963 1.813299 0.000000 3.712431 2.131479 7.274620 6.507456 5.083543 7.401894 4.619668 4.636457 5.734996 6.814650 7.065527 5.771185 3.508892 3.475324 2.748368 8.213402 5.906866 8.306113 7.248693 4.497654 1.106970 6.577285 7.556716 8.421787 5.507324 6.347460 8.229264 6.621335 7.733842 3.546594 9.184791 5.151516 9.329193 7.597819 5.402187 4.949038 4.120607 1.806803 1.811463 0.000000 0.3681926 0.3163834 0.1804620 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12217 LenP2D= 39509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.10D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.985885726798 -901.086733503043 -0.100847776246 -901.253878863020 -0.167145359977 -901.267626196784 -0.013747333764 -901.280894304184 -0.013268107400 -901.282119615953 -0.001225311769 -901.282148550982 -0.000028935029 -901.282160055450 -0.000011504468 -901.282190247254 -0.000030191804 -901.282194910659 -0.000004663405 -901.282192968965 0.000001941695 -901.282195492827 -0.000002523862 -901.282195546454 -0.000000053627 -901.282195547219 -0.000000000766 -901.282195547251 -0.000000000032 -901.282195547278 -0.000000000027 -901.282195547 16 8.980348768924e+02 -5.473342731335e+03 1.987439382029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.29452479e-02 4.73283112e-01 4.34551178e-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 8 8 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 -0.013387369 -0.027383756 0.028872882 0.015050434 -0.021463577 -0.030033923 0.007345493 -0.005216265 -0.008784433 -0.008915282 -0.003130728 -0.012725204 0.002023222 0.010636173 0.002767590 0.000190392 -0.005920832 0.006462064 -0.006353749 0.005532082 -0.003485205 -0.010425422 0.004534111 0.000644097 -0.002338616 0.001463086 0.001514098 0.006588707 0.006908692 -0.003422360 -0.002405092 0.011832380 -0.004277336 0.007044905 -0.000441396 -0.000194474 0.003370958 0.007292394 -0.008101937 0.005159282 0.005715295 0.002542156 0.001803098 0.022990898 0.006852977 0.002354931 0.005839188 -0.000300843 -0.003594439 -0.012901638 0.009056694 -0.016349282 -0.001802412 -0.001577191 0.001153315 -0.007838055 0.002763940 -0.000918975 -0.007936039 -0.017179542 0.004041275 -0.008083865 0.012743412 -0.006179679 -0.003554392 0.013817485 0.006323638 0.004309446 -0.005235814 -0.004221722 0.004307720 -0.000460364 0.006505272 0.001095729 0.002326500 0.002206425 0.003400556 -0.005434533 -0.007882859 0.006553778 -0.002615348 0.003421095 -0.002191031 0.014633740 0.001505562 0.006220682 -0.002075672 0.006100726 -0.000721959 -0.000339846 -0.001969926 0.006494753 -0.001316922 0.009793321 -0.000697711 -0.002163871 -0.007195818 -0.000786831 0.000026297 -0.001553217 -0.005846989 0.002081254 -0.005118382 0.005014595 -0.005423578 -0.002278946 -0.004879117 0.002961902 0.007647867 0.000636765 -0.004921631 0.003053611 -0.003426992 -0.003799252 -0.005737053 -0.002684474 0.006638547 0.004142297 0.006129736 0.007163647 0.030033923 0.008205479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.301916505093 -901.301934321421 -0.000017816328 -901.301934497363 -0.000000175942 -901.302000507948 -0.000066010586 -901.302002924044 -0.000002416096 -901.302001199795 0.000001724249 -901.302003562188 -0.000002362392 -901.302003599876 -0.000000037689 -901.302003600590 -0.000000000714 -901.302003600732 -0.000000000142 -901.302003600731 0.000000000001 -901.302003601 11 8.967768783798e+02 -5.436319949715e+03 1.969784363462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -18.775872 -18.774494 -13.980295 -9.953301 -9.951999 -9.935621 -9.934341 -9.930664 -9.920088 -9.915586 -9.909725 -9.909117 -9.908122 -9.907127 -9.899311 -9.896893 -9.896630 -9.895936 -9.895307 -9.894813 -9.891232 -0.958518 -0.936673 -0.835576 -0.784999 -0.765202 -0.723636 -0.698705 -0.688531 -0.668034 -0.654337 -0.632880 -0.624458 -0.602509 -0.562406 -0.558891 -0.553097 -0.529300 -0.499806 -0.488365 -0.466196 -0.457233 -0.443938 -0.437683 -0.423368 -0.411030 -0.406135 -0.402916 -0.397416 -0.393292 -0.387258 -0.381183 -0.374576 -0.370127 -0.366264 -0.358325 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0.608011 0.612211 0.617493 0.630056 0.637244 0.653439 0.659904 0.677311 0.687478 0.707487 0.732571 0.749264 0.770527 0.792613 0.817031 0.834969 0.847420 0.861808 0.879206 0.887946 0.893894 0.896032 0.900419 0.921394 0.931020 0.947306 0.960480 0.972300 0.973686 0.982554 0.998263 1.004664 1.009842 1.026495 1.034190 1.069636 1.079807 1.107950 1.115323 1.123439 1.130142 1.136607 1.142209 1.149724 1.158795 1.185811 1.189940 1.201436 1.212029 1.221250 1.242727 1.258588 1.263965 1.292636 1.346778 1.354659 1.379400 1.396459 1.461374 1.496376 1.593991 1.747701 1.768970 22.297313 22.465439 22.526326 22.538984 22.548784 22.562608 22.594661 22.620312 22.640253 22.648525 22.672750 22.698033 22.707695 22.729147 22.743062 22.760409 22.803875 22.846094 31.534377 41.563173 41.576738 29.117432 29.117529 22.048468 15.954494 15.954880 15.958447 15.958532 15.958039 15.958792 15.952931 15.953557 15.953995 15.953738 15.952583 15.955700 15.954312 15.952718 15.955571 15.955393 15.956171 15.953836 2.425497 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57.395718 57.382922 57.391321 80.072426 105.841787 105.840534 8.967768783798D+02 PT5004.100S Tue May 9 12:34:33 2017 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 O O 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 -0.282305 -0.272524 -0.287081 -0.261059 0.062853 -0.660745 0.432709 0.155201 -0.521712 -0.465173 0.351500 0.099509 -0.018293 -0.609758 0.223085 -0.462752 -0.356365 -0.244565 -0.275847 -0.539164 -0.531100 0.233220 0.260933 0.213874 0.211345 0.240486 0.256829 0.194917 0.223909 0.260318 0.243225 0.293072 0.230609 0.232263 0.223973 0.226762 0.242747 0.229217 0.233575 0.212316 0.00000 -9.93562 -9.93434 -9.93066 -9.92009 -9.91559 -9.90973 -9.90912 -9.90812 -9.90713 -9.89931 -9.89689 -9.89663 -9.89594 -9.89531 -9.89481 -9.89123 -0.95852 -0.93667 -0.83558 -0.78500 -0.76520 -0.72364 -0.69870 -0.68853 -0.66803 -0.65434 -0.63288 -0.62446 -0.60251 -0.56241 -0.55889 -0.55310 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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 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 -18.77587 -18.77449 -13.98029 -9.95330 -9.95200 -9.93562 -9.93434 -9.93066 -9.92009 -9.91559 -9.90973 -9.90912 -9.90812 -9.90713 -9.89931 -9.89689 -9.89663 -9.89594 -9.89531 -9.89481 -9.89123 -0.95852 -0.93667 -0.83558 -0.78500 -0.76520 -0.72364 -0.69870 -0.68853 -0.66803 -0.65434 -0.63288 -0.62446 -0.60251 -0.56241 -0.55889 -0.55310 -0.52930 -0.49981 -0.48837 -0.46620 -0.45723 -0.44394 -0.43768 -0.42337 -0.41103 -0.40613 -0.40292 -0.39742 -0.39329 -0.38726 -0.38118 -0.37458 -0.37013 -0.36626 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13232 0.85943 0.93662 0.92621 1.33895 1.02014 1.07021 0.46887 0.24921 0.31741 1.13233 0.85942 0.93999 0.91672 1.20296 1.09930 1.12354 0.39040 0.27290 0.36575 1.15934 0.83099 0.82885 0.78954 0.92920 0.91502 1.20427 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1.17437 0.81400 0.74927 0.56762 0.92187 0.90957 0.78815 0.11472 0.17438 0.24872 1.17438 0.81394 0.75417 0.56304 0.93553 0.90953 0.76686 0.05301 0.17154 0.22291 1.17441 0.81413 0.75451 0.53248 0.93684 0.89249 0.77407 0.14140 0.01167 0.21175 1.17440 0.81412 0.75210 0.53647 0.91836 0.90742 0.78330 -0.00049 0.14385 0.23516 1.17438 0.81428 0.74661 0.69526 0.97863 0.90915 0.73564 0.19656 0.18306 0.09256 1.17438 0.81431 0.74667 0.69371 0.97945 0.85066 0.79550 0.19984 0.15208 0.12055 0.51005 0.26514 0.50685 0.24457 0.51416 0.27136 0.51272 0.27851 0.51021 0.25325 0.50697 0.23395 0.51276 0.29617 0.51657 0.26675 0.51223 0.22925 0.51711 0.24743 0.51212 0.19786 0.51647 0.25870 0.51656 0.25828 0.51246 0.25915 0.51450 0.26056 0.50938 0.23600 0.51431 0.25984 0.50908 0.23686 0.51294 0.26849 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 O O 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 -0.319359 -0.303299 -0.336057 -0.228939 0.076510 -0.662944 0.404441 0.142963 -0.509759 -0.441663 0.368759 0.130962 0.009414 -0.603122 0.220948 -0.462664 -0.364912 -0.243756 -0.264686 -0.526132 -0.527142 0.224811 0.248584 0.214477 0.208772 0.236537 0.259085 0.191068 0.216678 0.258522 0.235464 0.290019 0.224826 0.225163 0.228387 0.224942 0.254613 0.225852 0.254064 0.218572 0.00000 -2.33210124e-02 2.76932659e-01 2.83044628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0593 0.7039 0.7194 1.0082 -116.4458 -104.4413 -125.2076 -2.5671 4.2842 2.1958 -1.0809 10.9236 -9.8427 -2.5671 4.2842 2.1958 -37.2208 -9.5519 -8.1960 4.7488 0.9713 17.1571 5.4942 -17.0489 8.2069 -1.4109 -3885.2874 -3182.3278 -391.5374 54.6821 91.5245 -29.1739 51.0109 50.6988 12.3779 -1146.8947 -788.2532 -657.1290 -79.7485 19.8230 2.7976 0 -901.3020036 8.813E-9 7.038E-5 -0.8035987,8.1213974,-7.3177986,-1.9085455,3.1852337,1.6324931 C01 [X(C18H19N1O2)] -0.023321 0.2769327 0.2830446 @ -0.000066027 -0.000169661 0.000017252 0.000179419 -0.000124386 0.000027704 0.000052565 0.000087048 -0.000232920 -0.000132338 -0.000248180 0.000069440 0.000079213 0.000039334 -0.000011778 0.000002128 -0.000044821 0.000047905 -0.000093977 0.000018969 0.000029779 -0.000026700 -0.000093613 0.000023082 -0.000021513 -0.000037106 0.000028506 0.000126106 0.000102286 0.000181985 0.000017593 0.000084875 -0.000061859 0.000058063 0.000014558 -0.000012863 0.000076771 0.000249720 0.000009380 0.000021382 -0.000039861 -0.000005755 -0.000191788 0.000179329 -0.000003510 -0.000004612 -0.000078969 0.000020371 -0.000206563 -0.000122451 0.000057389 -0.000003937 0.000012955 -0.000008739 0.000063951 0.000058794 -0.000038574 0.000001553 -0.000042840 0.000013370 0.000001440 -0.000005586 -0.000047694 0.000023219 0.000021779 -0.000005216 0.000019645 0.000028533 -0.000005172 -0.000004082 0.000002852 -0.000034226 0.000013825 -0.000015053 -0.000013971 0.000000166 0.000031200 0.000005389 -0.000077325 0.000043489 0.000044806 -0.000020090 -0.000017670 -0.000045777 -0.000014009 -0.000021105 -0.000017796 -0.000007654 -0.000013217 0.000015007 0.000005337 0.000007494 -0.000016476 0.000071590 0.000043477 -0.000034907 0.000016574 -0.000006315 -0.000026309 0.000000638 -0.000003103 0.000001012 0.000030697 0.000005749 -0.000013742 -0.000004003 0.000015479 -0.000006973 -0.000000975 0.000023434 -0.000018004 -0.000000985 0.000002896 0.000014146 0.000016989 0.000014942 0.000039663 -0.000002286 -0.000005251 0.000016075 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,16,17,9,10,6,14,11,7,12,4,15,5,8,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s3s9;s6;s8s11;s1s8;s7;s2s13s14;s11;s12;s16;s17s18;s1;s2;s4;s6;s6;s9;s9;s3;s10;s10;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000041169 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,9,10,6,14,11,7,12,4,15,5,8,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s3s9;s6;s8s11;s1s8;s7;s2s13s14;s11;s12;s16;s17s18;s1;s2;s4;s6;s6;s9;s9;s3;s10;s10;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8149.inp" -scrdir="/scratch/" chk=000041169-Freq.chk nprocshared=4 mem=3GB #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 000041169 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 16 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000094 0.044203 0.010346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.115348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.4567638961 248 580 248 75 75 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 40 40 40 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,16,17,9,10,6,14,11,7,12,4,15,5,8,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s3s9;s6;s8s11;s1s8;s7;s2s13s14;s11;s12;s16;s17s18;s1;s2;s4;s6;s6;s9;s9;s3;s10;s10;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845566 0.000000 6.203814 6.453497 0.000000 5.014682 5.767344 1.476058 0.000000 3.764346 4.236739 2.479662 1.530629 0.000000 5.130862 6.433698 2.480727 1.540717 2.500684 0.000000 4.260920 3.724963 2.815992 2.563220 1.416882 3.723538 0.000000 2.475064 3.777219 3.784459 2.540053 1.434660 2.875004 2.486543 0.000000 5.783972 4.955972 2.441917 2.991374 2.563666 4.288627 1.524306 3.888461 0.000000 6.546050 6.221867 1.476981 2.465119 2.867493 3.815511 2.535334 4.292367 1.539467 0.000000 4.340154 6.242361 3.805375 2.494132 2.907995 1.518368 4.309478 2.515693 5.246798 4.956332 0.000000 2.974520 5.047584 4.300708 2.867832 2.520392 2.538660 3.835009 1.494616 5.081642 5.137496 1.432159 0.000000 1.419057 2.477955 4.915413 3.843579 2.452364 4.240737 2.842848 1.426076 4.366627 5.156920 3.809813 2.569988 0.000000 3.735063 2.418928 4.224305 3.854301 2.442382 4.852558 1.414638 2.854596 2.539753 3.833379 5.157859 4.348287 2.452758 0.000000 2.445595 1.416349 5.088899 4.351711 2.821302 5.063527 2.448539 2.472895 3.837095 4.966424 4.965008 3.864740 1.423676 1.404143 0.000000 5.262642 7.472045 4.928698 3.722539 4.307836 2.553871 5.715082 3.816691 6.602045 6.163049 1.411939 2.463831 5.003744 6.548570 6.259694 0.000000 2.851824 5.435012 5.685226 4.226132 3.811604 3.836988 5.024953 2.565944 6.361093 6.460060 2.451715 1.423027 3.097694 5.289187 4.501983 2.815236 0.000000 5.191082 7.730739 6.177190 4.853684 5.171748 3.855411 6.570327 4.351354 7.628012 7.304149 2.458818 2.857408 5.291193 7.202101 6.666051 1.413020 2.449300 0.000000 4.134782 6.818895 6.486016 5.046579 4.963151 4.348920 6.272077 3.855086 7.515433 7.421834 2.831063 2.467221 4.493088 6.654674 5.904616 2.438201 1.411158 1.413061 0.000000 1.482562 3.113173 6.953248 5.887448 4.645300 5.790399 5.013283 3.466956 6.476681 7.374842 5.081950 3.902974 2.430969 4.364306 3.093966 5.928112 3.806275 5.855891 4.890864 0.000000 3.047375 1.480774 7.394977 6.562408 5.074282 7.265076 4.714117 4.430355 5.965574 7.109071 6.851448 5.517061 3.107754 3.496389 2.443455 7.970829 5.587972 8.014539 6.923979 3.568612 0.000000 5.288785 6.187777 2.158269 1.124024 2.148228 2.161856 3.166041 2.904011 3.575662 2.829893 2.677887 2.998521 4.209307 4.376373 4.792673 3.700700 4.152713 4.698355 4.872768 6.362417 6.762467 0.000000 5.169907 6.299136 2.707160 2.157259 2.732047 1.108639 3.733171 3.108993 4.264905 4.037202 2.183951 3.003297 4.285312 4.766191 4.997399 3.172384 4.309537 4.429552 4.882390 5.561986 7.302747 3.073206 0.000000 6.188268 7.521278 2.722210 2.188064 3.471983 1.106901 4.615771 3.938697 4.928357 4.147528 2.168459 3.439903 5.327915 5.840987 6.138666 2.665026 4.599214 4.064859 4.848035 6.852121 8.333478 2.529809 1.784819 0.000000 6.254103 5.007147 3.407113 3.930169 3.387499 5.315926 2.169584 4.600389 1.107143 2.185751 6.180978 5.878985 4.862945 2.715611 4.088099 7.539016 7.064835 8.493543 8.276870 6.994368 5.896170 4.323050 5.352794 5.946500 0.000000 6.201726 5.256152 2.762669 3.526574 3.152313 4.561594 2.156513 4.410170 1.107576 2.161969 5.648540 5.583294 4.822728 2.959715 4.239014 6.990963 6.910249 8.084458 8.041620 6.664890 6.443822 4.320597 4.273787 5.172590 1.783105 0.000000 7.045634 7.461147 1.027691 2.084735 3.385554 2.705276 3.835664 4.586303 3.354780 2.105989 4.094837 4.851494 5.814155 5.247214 6.083413 4.994474 6.193512 6.312051 6.815442 7.805965 8.369645 2.478410 3.035998 2.510213 4.236934 3.607048 0.000000 6.638583 6.381027 2.168352 2.718589 3.119083 4.195342 2.899698 4.429109 2.182905 1.119027 5.124841 5.209893 5.290805 4.095116 5.141531 6.269795 6.411688 7.304622 7.355048 7.647255 7.059025 2.626802 4.660797 4.489390 2.452780 3.079308 2.611049 0.000000 7.597048 7.110718 2.112860 3.403502 3.924181 4.592670 3.482579 5.356715 2.183305 1.104860 5.865829 6.170619 6.198523 4.692998 5.918254 7.006177 7.516430 8.217363 8.430895 8.356155 8.050309 3.766197 4.716802 4.748107 2.589178 2.424456 2.362898 1.794726 0.000000 4.596422 2.607763 4.873957 4.749832 3.444583 5.822524 2.190677 3.949697 2.758222 4.220484 6.228419 5.443630 3.434298 1.095445 2.152431 7.626561 6.358948 8.297485 7.735202 5.089200 3.672183 5.266267 5.676758 6.767873 2.559471 3.028836 5.885565 4.494707 4.906835 0.000000 6.293672 8.386111 5.035293 4.063271 4.934576 2.752936 6.305021 4.682965 6.998304 6.377976 2.168149 3.452428 5.942767 7.273594 7.127113 1.096942 3.912105 2.178812 3.434347 6.893447 8.964683 4.062791 3.319515 2.423382 7.980116 7.314168 4.888923 6.537947 7.094944 8.322833 0.000000 2.197070 4.861458 6.301146 4.866047 4.151902 4.708624 5.162705 2.785913 6.597694 6.888699 3.440085 2.173398 2.808320 5.145637 4.149274 3.906306 1.091075 3.436290 2.171856 3.281768 4.793747 4.783130 5.113640 5.555676 7.176537 7.183448 6.915645 6.787272 7.977422 6.152134 5.003160 0.000000 6.183221 8.789535 7.071820 5.810291 6.236575 4.733813 7.642665 5.447151 8.655481 8.246522 3.449946 3.953311 6.366981 8.297175 7.751589 2.181404 3.444401 1.095907 2.183711 6.777863 9.030355 5.605226 5.291206 4.757454 9.532823 9.098390 7.099563 8.230084 9.117517 9.392487 2.512873 4.344212 0.000000 4.548792 7.323970 7.549968 6.097233 5.928290 5.444535 7.183921 4.735749 8.479842 8.432866 3.926880 3.454378 5.161354 7.439904 6.561489 3.434710 2.172317 2.180134 1.095897 5.242831 7.247622 5.864578 5.961834 5.923592 9.188292 9.032805 7.886688 8.310120 9.459877 8.496220 4.344948 2.496020 2.519209 0.000000 2.132165 3.828629 6.597619 5.572646 4.499225 5.237098 5.006688 3.387564 6.401203 7.202785 4.586474 3.637251 2.731346 4.596244 3.531458 5.376184 3.709018 5.414573 4.660705 1.105931 4.527298 6.166609 4.871314 6.258276 7.064519 6.472213 7.389086 7.593386 8.140598 5.388598 6.256852 3.489645 6.310225 5.130293 0.000000 2.070155 3.869267 7.937741 6.792446 5.605648 6.608980 6.044281 4.327126 7.529417 8.388333 5.720158 4.520563 3.329993 5.372157 4.038648 6.378635 4.082775 6.068072 4.977999 1.101023 3.982833 7.177101 6.438128 7.632750 8.021376 7.754590 8.758045 8.600156 9.392503 6.069966 7.375275 3.412747 6.888398 5.100738 1.807091 0.000000 2.135245 2.455792 7.162847 6.259740 4.890506 6.336254 4.944339 3.933943 6.329623 7.415883 5.836947 4.679034 2.707949 4.052115 2.824861 6.812655 4.766212 6.861529 5.930912 1.104883 3.104404 6.810097 6.017187 7.427187 6.736740 6.433662 8.083700 7.739254 8.342025 4.575097 7.743831 4.222068 7.815256 6.316645 1.814422 1.812575 0.000000 3.849178 2.066286 8.366736 7.589735 6.080917 8.259839 5.628261 5.442800 6.807665 8.041644 7.850051 6.512911 4.070208 4.317508 3.334925 8.951908 6.524235 8.952620 7.824555 4.040544 1.100949 7.837354 8.221158 9.342185 6.672322 7.192503 9.358959 8.033753 8.936883 4.298551 9.951279 5.682044 9.948681 8.078827 5.039446 4.302226 3.386372 0.000000 2.371655 2.139033 7.502915 6.488950 5.068661 7.029688 5.017151 4.156715 6.401205 7.395820 6.398804 4.996630 2.853336 3.989774 2.732199 7.390226 4.824514 7.271334 6.089602 3.042062 1.104327 6.614405 7.136762 8.087337 6.469724 6.928236 8.430351 7.306752 8.406394 4.413196 8.431268 3.924599 8.242013 6.308746 4.071831 3.262739 2.889963 1.813299 0.000000 3.712431 2.131479 7.274620 6.507455 5.083543 7.401894 4.619668 4.636457 5.734996 6.814650 7.065526 5.771185 3.508893 3.475324 2.748367 8.213402 5.906865 8.306112 7.248692 4.497654 1.106969 6.577285 7.556716 8.421787 5.507323 6.347460 8.229264 6.621335 7.733842 3.546594 9.184791 5.151516 9.329192 7.597819 5.402187 4.949038 4.120607 1.806803 1.811463 0.000000 C18H19NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,16,17,9,10,6,14,11,7,12,4,15,5,8,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:40OONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s3s9;s6;s8s11;s1s8;s7;s2s13s14;s11;s12;s16;s17s18;s1;s2;s4;s6;s6;s9;s9;s3;s10;s10;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3681926 0.3163834 0.1804620 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= 13530 NPrTT= 69133 LenC2= 12217 LenP2D= 39509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.10D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -901.029263852831 -901.112631538762 -0.083367685931 -901.260847686270 -0.148216147508 -901.281756078804 -0.020908392535 -901.300616818060 -0.018860739256 -901.301949377100 -0.001332559040 -901.301996176163 -0.000046799063 -901.302016010788 -0.000019834626 -901.302016480540 -0.000000469752 -901.302019927064 -0.000003446524 -901.302018066780 0.000001860285 -901.302021099501 -0.000003032721 -901.302021165282 -0.000000065781 -901.302021167119 -0.000000001837 -901.302021167317 -0.000000000198 -901.302021167297 0.000000000020 -901.302021167292 0.000000000005 -901.302021167 17 8.967769044014e+02 -5.436320339810e+03 1.969784650345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.71D+02 1.50D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.23D+02 1.65D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.83D-01 4.92D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.18D-04 1.05D-03. 79 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.65D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.13D-12 7.91D-08. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.30D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 567 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.870 -14.197 248.579 2.721 9.015 117.825 496.354 -28.167 452.123 3.275 36.340 204.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5918.800S Tue May 9 12:59:26 2017 -18.77587 -18.77449 -13.98030 -9.95329 -9.95199 -9.93562 -9.93434 -9.93067 -9.92010 -9.91558 -9.90972 -9.90911 -9.90812 -9.90712 -9.89931 -9.89689 -9.89662 -9.89593 -9.89532 -9.89482 -9.89123 -0.95851 -0.93667 -0.83558 -0.78500 -0.76520 -0.72364 -0.69871 -0.68853 -0.66803 -0.65433 -0.63288 -0.62446 -0.60251 -0.56240 -0.55889 -0.55310 -0.52930 -0.49981 -0.48836 -0.46620 -0.45723 -0.44394 -0.43768 -0.42337 -0.41103 -0.40613 -0.40292 -0.39742 -0.39329 -0.38725 -0.38118 -0.37457 -0.37013 -0.36626 -0.35832 -0.34723 -0.34103 -0.33618 -0.32285 -0.32113 -0.31664 -0.30802 -0.30022 -0.28989 -0.28124 -0.27519 -0.27170 -0.24321 -0.23554 -0.21298 -0.20849 -0.19186 -0.18878 -0.16963 -0.05895 -0.03085 -0.02267 0.00022 0.03627 0.06122 0.06752 0.08331 0.09599 0.10547 0.10879 0.11489 0.11823 0.12380 0.12750 0.13260 0.13725 0.14066 0.14720 0.15150 0.15845 0.16154 0.16241 0.16733 0.17368 0.17569 0.18031 0.18308 0.18702 0.18889 0.19719 0.20270 0.20739 0.21429 0.22459 0.22504 0.23201 0.23701 0.24658 0.24948 0.25124 0.25646 0.25802 0.26442 0.27929 0.28364 0.29224 0.29700 0.30458 0.30908 0.31430 0.32135 0.32364 0.32554 0.33339 0.34717 0.34957 0.36056 0.36656 0.37190 0.37358 0.37735 0.38219 0.38649 0.39268 0.39785 0.40373 0.41270 0.41750 0.42459 0.43188 0.43513 0.43812 0.44262 0.45442 0.47068 0.47582 0.48012 0.48478 0.50551 0.50964 0.51718 0.52570 0.53450 0.54467 0.56194 0.58337 0.58742 0.59705 0.60802 0.61218 0.61752 0.63007 0.63724 0.65343 0.65991 0.67731 0.68745 0.70748 0.73257 0.74924 0.77050 0.79260 0.81703 0.83497 0.84742 0.86182 0.87921 0.88794 0.89388 0.89604 0.90043 0.92139 0.93102 0.94730 0.96047 0.97229 0.97371 0.98257 0.99826 1.00468 1.00985 1.02648 1.03421 1.06965 1.07982 1.10795 1.11533 1.12345 1.13014 1.13665 1.14221 1.14973 1.15880 1.18585 1.18997 1.20144 1.21207 1.22126 1.24273 1.25857 1.26396 1.29267 1.34678 1.35467 1.37943 1.39648 1.46136 1.49638 1.59397 1.74771 1.76898 22.29732 22.46545 22.52633 22.53899 22.54879 22.56261 22.59466 22.62032 22.64025 22.64853 22.67275 22.69803 22.70770 22.72915 22.74307 22.76042 22.80388 22.84610 31.53437 41.56318 41.57674 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 O O 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 -0.319385 -0.303286 -0.336030 -0.228883 0.076541 -0.663023 0.404049 0.143086 -0.509711 -0.441777 0.368592 0.131096 0.009722 -0.603022 0.220860 -0.462548 -0.365180 -0.243771 -0.264631 -0.526160 -0.527113 0.224781 0.248612 0.214496 0.208781 0.236558 0.259075 0.191092 0.216715 0.258462 0.235450 0.290196 0.224832 0.225147 0.228373 0.224936 0.254612 0.225841 0.254063 0.218554 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 O N C C C C C C C C C C C C C C C C C C -0.319385 -0.303286 -0.076955 -0.004102 0.076541 -0.199916 0.404049 0.143086 -0.064373 -0.033970 0.368592 0.131096 0.009722 -0.344560 0.220860 -0.227098 -0.074984 -0.018939 -0.039484 0.181761 0.171346 0.00000 1.13643134e-01 2.54898753e-01 -2.82172082e-01 2.67870011e+02 -1.41965021e+01 2.48578777e+02 2.72051852e+00 9.01503147e+00 1.17824581e+02 -8.4207 -6.4502 -0.0002 0.0003 0.0008 8.7535 51.8520 59.4520 78.4966 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.8224 59.4257 78.4843 95.6367 102.5719 121.3876 142.6800 160.4865 164.2731 199.5460 207.5265 232.2734 259.5951 290.5525 298.1272 324.6961 332.5269 356.9770 373.6355 395.8421 412.1112 433.7595 451.6784 489.3767 511.1947 525.7609 532.1292 590.3386 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