Gaussian 09 GINC-KIMIK2132 CBGUSER 000004811 EM64L-G09RevD.01 14-Apr-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 254.17939999999987 0 1 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18570.inp" -scrdir="/scratch/" chk=000004811.chk nprocshared=8 mem=31GB #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 000004811 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 20 20 20 17 19 19 7 10 13 7 11 15 19 20 38 7 8 9 12 21 10 22 23 11 14 24 25 16 26 27 28 29 30 31 17 32 33 34 35 18 36 18 37 39 40 41 1.3619 1.4081 1.2276 1.484 1.4617 1.456 1.4724 1.3833 1.4398 1.3797 1.4444 1.0154 1.5779 1.5316 1.505 1.5319 1.0996 1.5172 1.0979 1.0952 1.4004 1.3876 1.0974 1.0945 1.3875 1.096 1.0957 1.0962 1.0942 1.0956 1.0958 1.3936 1.0853 1.0947 1.0948 1.095 1.3984 1.0854 1.4013 1.0873 1.0927 1.0927 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 10 7 7 11 19 19 20 7 7 7 8 8 9 3 3 3 4 4 6 6 6 6 10 10 22 6 6 11 3 3 3 8 8 24 4 4 9 6 6 6 26 26 27 3 3 3 29 29 30 9 9 17 4 4 4 33 33 34 11 11 18 1 1 14 16 16 17 1 1 2 5 5 5 39 39 40 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 10 13 13 11 15 15 20 38 38 8 9 12 9 12 12 4 6 21 6 21 21 10 22 23 22 23 23 11 14 14 8 24 25 24 25 25 9 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 33 34 35 34 35 35 18 36 36 14 18 18 17 37 37 2 5 5 39 40 41 40 41 41 114.9463 106.7339 113.0533 112.0023 108.7692 123.4431 124.9534 123.568 118.2182 118.2138 105.237 101.8927 111.8039 113.9324 112.1084 111.2646 122.634 102.9736 108.7577 105.0795 107.9622 108.6572 103.5972 111.6948 113.037 109.6112 111.5343 107.3744 109.4946 128.6178 121.8823 102.1695 111.8977 112.0821 110.4026 111.3729 108.8228 111.8879 128.4653 119.6428 111.1623 111.1493 111.5159 107.7325 107.388 107.7032 110.8254 110.3239 112.3897 106.5615 108.3995 108.1258 118.3104 120.8084 120.8811 110.7725 110.6639 111.2246 108.2937 108.7587 106.999 119.1005 121.4256 119.4738 119.8875 119.7423 120.3701 120.693 119.3085 119.9984 123.6682 110.7358 125.5959 108.1775 108.1747 111.4304 109.301 109.8559 109.8498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 19 19 17 17 10 10 10 13 13 13 7 7 7 13 13 13 7 7 7 10 10 10 11 11 11 15 15 15 7 7 15 15 7 7 7 11 11 11 20 20 38 38 19 19 19 38 38 38 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 7 7 7 8 8 8 9 9 9 6 6 6 22 22 22 23 23 23 6 6 14 14 6 6 11 11 4 4 9 9 9 9 32 32 11 11 36 36 1 1 14 14 1 1 1 1 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 14 18 2 5 4 6 21 4 6 21 8 24 25 8 24 25 29 30 31 29 30 31 3 6 21 3 6 21 9 16 9 16 33 34 35 33 34 35 1 2 1 2 39 40 41 39 40 41 3 4 21 3 4 21 3 4 21 10 22 23 10 22 23 10 22 23 11 14 11 14 11 14 26 27 28 26 27 28 26 27 28 3 24 25 3 24 25 3 24 25 4 16 4 16 17 32 17 32 18 36 18 36 1 18 1 18 17 37 17 37 16 37 16 37 -90.1747 89.9912 -0.1213 179.9985 -148.7534 -31.0723 84.0745 87.6655 -154.6535 -39.5067 44.7754 -73.3265 164.1037 169.0052 50.9033 -71.6665 -62.5607 179.6579 58.9014 176.8114 59.03 -61.7265 100.0001 -16.6558 -132.4817 -61.7298 -178.3857 65.7884 10.8069 -169.9209 172.1946 -8.5333 88.5087 -31.6138 -150.408 -70.2589 169.6185 50.8244 -179.9982 0.1245 -0.0483 -179.9256 -121.0044 120.7042 -0.1454 59.0457 -59.2457 179.9047 5.5255 134.9607 -109.6937 -113.6198 15.8154 131.161 127.4699 -103.0949 12.2507 20.4177 -97.4783 141.2963 131.1847 13.2887 -107.9367 -101.3291 140.775 19.5495 -10.1387 170.7011 -122.9258 57.914 109.1539 -70.0063 177.9548 -62.0488 58.1486 -64.1382 55.8582 176.0556 64.7597 -175.2439 -55.0465 -39.3369 79.8245 -159.1632 79.9987 -160.8399 -39.8276 -161.2252 -42.0637 78.9485 0.2667 -179.0776 179.494 0.1497 179.187 -0.6803 0.1193 -179.748 -179.5489 0.58 -0.3259 179.803 179.9597 -0.2072 -0.1731 179.66 0.2399 -179.8911 -179.8864 -0.0174 179.8634 -0.0047 0.03 -179.838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11616 LenP2D= 37164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.81D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00134 0.00212 0.00347 0.00359 0.00798 0.00992 0.01112 0.01446 0.01488 0.01580 0.01649 0.01952 0.02015 0.02071 0.02093 0.02158 0.02178 0.02214 0.02294 0.02418 0.02836 0.03613 0.04427 0.04804 0.05224 0.05392 0.05492 0.05558 0.05791 0.06103 0.06587 0.06856 0.06973 0.07099 0.07253 0.07382 0.07421 0.07581 0.07645 0.08005 0.08339 0.08455 0.10040 0.10854 0.15101 0.15696 0.15823 0.15946 0.15954 0.15982 0.15998 0.16000 0.16005 0.16021 0.16025 0.16062 0.16085 0.16138 0.16171 0.16301 0.16460 0.16877 0.17699 0.20723 0.21887 0.22345 0.22948 0.23540 0.24081 0.24740 0.24854 0.25294 0.26576 0.26902 0.29177 0.29452 0.30966 0.31731 0.32613 0.33851 0.33907 0.33990 0.34060 0.34121 0.34140 0.34169 0.34172 0.34220 0.34240 0.34281 0.34321 0.34343 0.34425 0.34471 0.34504 0.34591 0.34889 0.35158 0.35417 0.35803 0.35911 0.37790 0.39019 0.39645 0.39706 0.42916 0.43993 0.45153 0.45609 0.45702 0.46632 0.47707 0.48343 0.49639 0.52406 0.91053 RFO step: Lambda=-1.42193480D-08. 1 2 3 0.00353615 0.00000978 0.00000000 0.00000857 0.00000039 0.00000039 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 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.70990 2.68551 2.37201 2.80691 2.80840 2.78015 2.80378 2.63924 2.74617 2.60313 2.76568 1.92752 2.98604 2.96844 2.88282 2.91867 2.11247 2.90665 2.08510 2.08551 2.69712 2.64408 2.11510 2.08983 2.67620 2.08859 2.09060 2.08783 2.08563 2.08821 2.11521 2.68146 2.06455 2.09719 2.09406 2.08643 2.67581 2.06827 2.66215 2.06852 2.09003 2.09019 2.08180 2.11356 1.90466 2.03406 2.00364 1.94739 2.12998 2.20214 2.13091 2.04450 2.10773 1.79450 1.80905 1.95936 1.94856 1.94824 1.98997 2.01006 1.86287 1.91317 1.82669 1.89040 1.96077 1.81564 1.91357 1.95172 1.91993 1.97076 1.89129 1.90727 2.25648 2.11794 1.80702 1.95102 1.93030 1.93449 1.96555 1.87664 1.92762 2.25649 2.09890 1.93172 1.93927 1.93751 1.88253 1.88230 1.88841 1.92997 1.91112 1.97710 1.87571 1.88573 1.88086 2.05860 2.12219 2.10193 1.96287 1.92113 1.92431 1.88522 1.89188 1.87586 2.06681 2.12641 2.08996 2.14686 2.01509 2.11922 2.10468 2.10465 2.07386 2.20081 1.87423 2.20813 1.94421 1.94400 1.88257 1.90036 1.89476 1.89673 -0.71393 2.49511 0.01667 -3.13085 -2.23724 -0.21828 1.90946 1.74157 -2.52266 -0.39492 0.54818 -1.53499 2.65771 2.86851 0.78535 -1.30514 -0.96068 -3.02434 1.15900 3.06456 1.00091 -1.09894 2.07333 0.03377 -2.06121 -0.98148 -3.02104 1.16717 0.03736 -3.12390 3.08781 -0.07345 1.35468 -0.74827 -2.81483 -1.68690 2.49333 0.42677 -3.13550 0.00013 0.01654 -3.13102 -2.06936 2.08833 0.00834 1.06141 -1.06408 3.13911 -0.19217 1.94632 -2.28958 -2.22360 -0.08511 1.96217 1.90402 -2.24068 -0.19339 0.51469 -1.53810 2.64694 2.44379 0.39099 -1.70715 -1.58916 2.64124 0.54309 0.11045 -3.09022 -1.80938 1.27313 2.24581 -0.95486 3.12278 -1.06929 1.03310 -1.15598 0.93513 3.03753 1.07218 -3.11989 -1.01750 -0.65467 1.43981 -2.74019 1.39372 -2.79499 -0.69180 -2.77427 -0.67980 1.42339 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0.00007 0.00057 0.00070 0.00027 0.00040 -0.00001 0.00004 0.00002 0.00008 -0.00013 -0.00001 -0.00026 -0.00015 0.00004 -0.00007 -0.00003 -0.00014 2.70989 2.68563 2.37197 2.80744 2.80848 2.78030 2.80347 2.63932 2.74628 2.60312 2.76568 1.92751 2.98626 2.96844 2.88286 2.91870 2.11247 2.90652 2.08507 2.08552 2.69698 2.64410 2.11510 2.08982 2.67615 2.08859 2.09061 2.08784 2.08561 2.08819 2.11522 2.68150 2.06453 2.09724 2.09387 2.08657 2.67583 2.06826 2.66217 2.06851 2.09004 2.09016 2.08179 2.11384 1.90418 2.03362 2.00319 1.94739 2.13060 2.20128 2.13092 2.04448 2.10773 1.79491 1.80901 1.95925 1.94856 1.94830 1.98971 2.01021 1.86264 1.91304 1.82685 1.89052 1.96069 1.81570 1.91360 1.95170 1.91984 1.97078 1.89131 1.90735 2.25642 2.11794 1.80694 1.95107 1.93015 1.93454 1.96561 1.87672 1.92765 2.25636 2.09901 1.93173 1.93926 1.93750 1.88257 1.88229 1.88839 1.92999 1.91109 1.97701 1.87570 1.88578 1.88093 2.05854 2.12222 2.10196 1.96329 1.92065 1.92430 1.88524 1.89193 1.87585 2.06674 2.12639 2.09004 2.14706 2.01486 2.11924 2.10467 2.10466 2.07385 2.20087 1.87416 2.20814 1.94428 1.94391 1.88259 1.90037 1.89471 1.89677 -0.71162 2.49736 0.01618 -3.13137 -2.24096 -0.22187 1.90557 1.73937 -2.52473 -0.39729 0.55066 -1.53253 2.66014 2.86951 0.78632 -1.30419 -0.96196 -3.02558 1.15774 3.06491 1.00129 -1.09858 2.06962 0.03015 -2.06489 -0.98236 -3.02183 1.16632 0.03989 -3.12165 3.08746 -0.07408 1.36118 -0.74175 -2.80799 -1.67720 2.50305 0.43681 -3.13572 -0.00012 0.01671 -3.13087 -2.06781 2.08988 0.00988 1.06255 -1.06294 3.14025 -0.18894 1.94970 -2.28600 -2.22051 -0.08188 1.96561 1.90752 -2.23703 -0.18955 0.51294 -1.53979 2.64523 2.44219 0.38946 -1.70870 -1.59105 2.63940 0.54124 0.10850 -3.09185 -1.81177 1.27106 2.24355 -0.95680 3.12217 -1.06985 1.03251 -1.15611 0.93505 3.03742 1.07189 -3.12013 -1.01777 -0.65501 1.43950 -2.74033 1.39340 -2.79528 -0.69192 -2.77463 -0.68012 1.42324 -0.09620 3.06327 3.09864 -0.02507 -3.06134 0.04765 0.01530 3.12428 -3.10127 0.04598 0.01869 -3.11725 -3.07027 0.00001 0.10353 -3.10938 -0.00368 3.13629 3.13238 -0.01084 3.06959 -0.07040 -0.00579 3.13741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.024736 0.003536 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.239916e-08 Optimization completed on the basis of negligible forces. -- 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 3 3 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 20 20 20 17 19 19 7 10 13 7 11 15 19 20 38 7 8 9 12 21 10 22 23 11 14 24 25 16 26 27 28 29 30 31 17 32 33 34 35 18 36 18 37 39 40 41 1.434 1.4211 1.2552 1.4854 1.4861 1.4712 1.4837 1.3966 1.4532 1.3775 1.4635 1.02 1.5801 1.5708 1.5255 1.5445 1.1179 1.5381 1.1034 1.1036 1.4273 1.3992 1.1193 1.1059 1.4162 1.1052 1.1063 1.1048 1.1037 1.105 1.1193 1.419 1.0925 1.1098 1.1081 1.1041 1.416 1.0945 1.4087 1.0946 1.106 1.1061 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 7 7 10 7 7 11 19 19 20 7 7 7 8 8 9 3 3 3 4 4 6 6 6 6 10 10 22 6 6 11 3 3 3 8 8 24 4 4 9 6 6 6 26 26 27 3 3 3 29 29 30 9 9 17 4 4 4 33 33 34 11 11 18 1 1 14 16 16 17 1 1 2 5 5 5 39 39 40 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 10 13 13 11 15 15 20 38 38 8 9 12 9 12 12 4 6 21 6 21 21 10 22 23 22 23 23 11 14 14 8 24 25 24 25 25 9 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 33 34 35 34 35 35 18 36 36 14 18 18 17 37 37 2 5 5 39 40 41 40 41 41 121.0983 109.129 116.543 114.8 111.5771 122.0387 126.1733 122.0922 117.141 120.764 102.8175 103.6511 112.2631 111.6443 111.626 114.0171 115.1677 106.7347 109.6164 104.6617 108.3119 112.3436 104.0287 109.6397 111.8253 110.004 112.9164 108.3632 109.2785 129.287 121.3489 103.5346 111.7853 110.598 110.8381 112.6178 107.5237 110.4447 129.2876 120.2583 110.6792 111.1119 111.011 107.8612 107.848 108.1979 110.5793 109.4992 113.2796 107.4705 108.0445 107.7651 117.9491 121.5928 120.4316 112.4643 110.0724 110.2551 108.015 108.3968 107.4791 118.4193 121.8343 119.7457 123.0059 115.4561 121.4223 120.5891 120.5874 118.8234 126.0972 107.3853 126.5165 111.3951 111.383 107.8634 108.8826 108.5616 108.6747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 19 19 17 17 10 10 10 13 13 13 7 7 7 13 13 13 7 7 7 10 10 10 11 11 11 15 15 15 7 7 15 15 7 7 7 11 11 11 20 20 38 38 19 19 19 38 38 38 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 7 7 7 8 8 8 9 9 9 6 6 6 22 22 22 23 23 23 6 6 14 14 6 6 11 11 4 4 9 9 9 9 32 32 11 11 36 36 1 1 14 1 1 1 1 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 19 19 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 14 18 2 5 4 6 21 4 6 21 8 24 25 8 24 25 29 30 31 29 30 31 3 6 21 3 6 21 9 16 9 16 33 34 35 33 34 35 1 2 1 2 39 40 41 39 40 41 3 4 21 3 4 21 3 4 21 10 22 23 10 22 23 10 22 23 11 14 11 14 11 14 26 27 28 26 27 28 26 27 28 3 24 25 3 24 25 3 24 25 4 16 4 16 17 32 17 32 18 36 18 36 1 18 1 18 17 37 17 37 16 37 16 -40.9051 142.9594 0.9554 -179.3846 -128.1844 -12.5068 109.4038 99.7846 -144.5377 -22.6272 31.4081 -87.9482 152.2755 164.3538 44.9974 -74.7789 -55.0432 -173.2817 66.4056 175.5866 57.3481 -62.9646 118.7931 1.9349 -118.0985 -56.2346 -173.0928 66.8738 2.1407 -178.9865 176.9185 -4.2086 77.6172 -42.873 -161.278 -96.6524 142.8574 24.4524 -179.6508 0.0074 0.9477 -179.3941 -118.5656 119.6524 0.4778 60.8145 -60.9675 179.8579 -11.0104 111.5161 -131.1831 -127.4031 -4.8767 112.4242 109.0923 -128.3813 -11.0804 29.4896 -88.1268 151.6582 140.0187 22.4023 -97.8127 -91.052 151.3317 31.1167 6.3285 -177.0566 -103.6696 72.9452 128.6755 -54.7096 178.9218 -61.266 59.1923 -66.233 53.5792 174.0375 61.4313 -178.7565 -58.2983 -37.5095 82.4951 -157.0012 79.8545 -160.1408 -39.6372 -158.9541 -38.9494 81.5543 -5.4992 175.5108 177.5684 -1.4216 -175.3872 2.7465 0.8708 179.0045 -177.722 2.5942 1.0552 -178.6285 -175.9128 -0.0021 5.9308 -178.1585 -0.2035 179.6967 179.4871 -0.6127 175.8724 -4.0295 -0.3299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325121 0.000000 6.724905 6.539679 0.000000 5.520875 5.952982 2.593644 0.000000 2.293883 2.319985 8.436791 7.583514 0.000000 4.987043 5.476411 2.396525 2.422075 6.897723 0.000000 6.007365 6.313448 1.484020 1.472406 7.974391 1.577860 0.000000 5.496389 5.469434 2.318052 3.572119 7.036395 1.531604 2.470972 0.000000 3.636805 4.282192 3.301566 2.306267 5.662217 1.504992 2.394449 2.545769 0.000000 6.842860 6.628724 1.461696 3.707947 8.393038 2.395877 2.363897 1.517178 3.603110 0.000000 4.150252 4.717663 3.351433 1.383308 6.232024 2.373325 2.322115 3.526799 1.400366 4.165054 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0.87224 0.87803 -0.01533 -0.02606 -0.02816 1.17440 0.81395 0.73208 0.61672 0.92655 0.80074 0.83865 0.14313 0.06931 0.12108 1.17424 0.81409 0.72500 0.64629 0.89362 0.88377 0.91273 0.13392 0.14087 0.18570 1.17427 0.81376 0.75050 0.38126 0.92357 0.89131 0.82214 -0.10747 -0.12496 0.13905 1.17429 0.81416 0.73470 0.60814 0.91130 0.81823 0.92680 0.11337 0.08758 0.23593 1.17431 0.81377 0.76676 0.28602 0.85104 0.94345 0.82526 -0.04222 -0.02977 0.15002 1.17423 0.81417 0.72735 0.71114 0.92327 0.92967 0.86868 0.24238 0.26564 0.14896 1.17423 0.81426 0.73602 0.68271 0.82137 0.95136 0.93643 0.10819 0.23100 0.20866 1.17428 0.81394 0.74696 0.54705 0.92897 0.92093 0.80989 0.14786 0.24286 0.25491 1.17418 0.81439 0.73443 0.69656 0.92532 0.86553 0.93146 0.19401 0.14342 0.19807 1.17425 0.81406 0.74372 0.51529 0.91482 0.92182 0.83024 0.01731 0.16465 0.26191 1.17426 0.81399 0.76559 0.28419 0.76956 0.94356 0.88232 -0.06184 -0.11058 0.15207 1.17434 0.81402 0.75068 0.54755 0.93435 0.90691 0.79177 0.11731 0.12133 0.21904 1.17448 0.81439 0.79855 0.12226 0.85773 0.79652 0.83281 0.08424 0.14849 0.11777 1.17420 0.81442 0.73476 0.68678 0.88257 0.92603 0.90366 0.14732 0.17277 0.17009 0.52382 0.25664 0.51500 0.22613 0.51822 0.27145 0.52181 0.29060 0.52024 0.23812 0.51508 0.26074 0.51596 0.26890 0.51400 0.24543 0.51973 0.24489 0.51680 0.24787 0.51811 0.28858 0.51819 0.22811 0.51643 0.24814 0.51610 0.25767 0.51607 0.25495 0.52048 0.24495 0.51734 0.24623 0.49482 0.18194 0.51739 0.25428 0.51745 0.25484 0.50789 0.21991 -0.7746 -0.4456 -1.5482 1.7876 -83.7848 -109.3927 -124.9534 -4.2145 -5.1159 4.5952 22.2589 -3.3491 -18.9098 -4.2145 -5.1159 4.5952 167.3190 23.1063 -6.5591 1.1553 -16.3398 -3.5801 1.1918 -1.9729 8.3375 0.6675 -5553.4812 -1392.6069 -805.1446 -155.8601 -80.8607 2.8541 -2.2113 -23.1848 -20.7888 -1324.1311 -1271.6668 -373.2459 -3.3778 -13.4841 2.9630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386839 0.000000 7.186149 7.206542 0.000000 5.619166 6.424315 2.506405 0.000000 2.255429 2.351787 9.063007 7.770241 0.000000 5.141250 5.168852 2.460644 2.425909 6.930417 0.000000 6.173769 6.532443 1.485354 1.483697 8.162967 1.580146 0.000000 5.730171 5.170479 2.375794 3.365752 7.259702 1.570829 2.462859 0.000000 3.754362 4.241296 3.519868 2.319522 5.725431 1.525522 2.441699 2.561731 0.000000 7.164239 6.698580 1.486139 3.589309 8.779544 2.450457 2.421079 1.538131 3.709719 0.000000 4.236153 5.204521 3.476705 1.396624 6.407490 2.408734 2.382438 3.393082 1.427256 4.157597 0.000000 5.651980 5.577497 3.481388 3.620353 7.238886 1.544493 2.594524 2.577062 2.575001 3.268276 3.615702 0.000000 8.569578 8.663126 1.471189 3.439453 10.493183 3.743627 2.514698 3.732765 4.858117 2.491422 4.659207 4.443005 0.000000 2.507330 2.963167 4.825216 3.640150 4.352090 2.643500 3.821642 3.364894 1.399189 4.762582 2.464278 3.261918 6.205354 0.000000 6.692386 7.685505 3.132824 1.453211 8.895802 3.826239 2.569202 4.594770 3.725078 4.484259 2.541305 4.957956 3.572759 4.972852 0.000000 3.721471 5.180376 4.776720 2.541843 5.940049 3.751736 3.766849 4.616141 2.465695 5.465026 1.416183 4.876366 5.910364 2.869094 3.153140 0.000000 1.434015 2.909230 5.816615 4.188450 3.617527 3.885599 4.787305 4.582153 2.415007 5.926819 2.807044 4.601935 7.178170 1.418967 5.288106 2.453516 0.000000 2.403659 4.163059 5.801615 3.775815 4.593852 4.315672 4.771702 5.093065 2.809390 6.221280 2.432957 5.261790 7.059597 2.466236 4.555661 1.415979 1.408747 0.000000 1.421113 1.255213 7.701163 6.516078 1.377517 5.600996 6.846447 5.890731 4.424041 7.406516 5.182893 6.007914 9.139122 3.058974 7.693620 4.876221 2.486190 3.641733 0.000000 3.659837 2.911173 10.059255 8.999078 1.463532 7.926408 9.263094 8.067361 6.863243 9.600748 7.669076 8.145862 11.507600 5.480817 10.175574 7.295156 4.939994 5.980665 2.486293 0.000000 6.811253 7.294261 2.137944 2.119721 8.814633 2.255999 1.117873 3.322670 3.167008 3.094198 3.102741 2.630764 2.573577 4.485027 2.899526 4.422072 5.460549 5.441366 7.543688 9.937362 0.000000 5.342405 4.769479 2.785283 3.393795 6.857974 2.202285 2.933183 1.103386 2.576373 2.178177 3.206832 3.473368 4.210205 3.230128 4.527399 4.208934 4.213513 4.621513 5.486517 7.670997 3.967227 0.000000 5.843363 4.887617 3.350327 4.374903 7.089349 2.230347 3.411581 1.103603 3.150568 2.214892 4.243671 2.663959 4.584415 3.587804 5.661660 5.398564 4.889967 5.651545 5.762780 7.733055 4.117456 1.789595 0.000000 7.810818 7.249808 2.167028 4.319994 9.347455 2.892940 2.940912 2.200777 4.345913 1.119261 4.938116 3.170099 2.691504 5.345614 5.222513 6.308620 6.622185 7.030117 7.996168 10.111781 3.264527 3.092365 2.464070 0.000000 7.745350 7.106510 2.141964 4.308326 9.266463 3.424052 3.345394 2.212961 4.505357 1.105892 4.857014 4.325639 2.888047 5.472251 5.025846 6.050964 6.546315 6.795052 7.896121 10.013402 4.080848 2.442680 2.738214 1.794752 0.000000 5.260415 4.890296 4.359710 4.444850 6.576637 2.193770 3.556645 2.881536 2.857340 3.874812 4.144942 1.105236 5.419653 3.058041 5.851723 5.255655 4.432861 5.354687 5.400585 7.358461 3.719153 3.680189 2.578931 3.763817 4.827077 0.000000 6.723202 6.467614 3.379707 4.169548 8.242807 2.200054 2.865720 2.787097 3.529271 3.007925 4.449510 1.106296 4.075008 4.304910 5.375259 5.790799 5.665878 6.287512 7.003349 9.074403 2.714700 3.846135 2.776666 2.547656 4.050183 1.787591 0.000000 5.711099 6.029288 4.014081 3.639080 7.399047 2.197675 2.846974 3.541198 2.838382 4.132820 3.649564 1.104834 4.815617 3.506689 4.876390 4.808032 4.679305 5.222259 6.253006 8.404631 2.550403 4.343689 3.745458 4.036719 5.224505 1.786260 1.791083 0.000000 8.763586 9.132928 2.126962 3.274058 10.805684 4.241032 2.761335 4.492290 5.124947 3.439477 4.631186 5.002010 1.103670 6.517975 2.981278 5.749161 7.338512 7.020830 9.480621 11.912490 2.674775 4.850901 5.436912 3.743460 3.834390 6.040293 4.770546 5.175118 0.000000 9.265954 9.185617 2.114426 4.285809 11.119137 4.521066 3.445149 4.156702 5.631351 2.730761 5.445274 5.287083 1.105032 6.930425 4.313843 6.640199 7.892061 7.772719 9.749383 12.071103 3.652799 4.513110 4.944316 2.940936 2.692925 6.181111 4.849385 5.784290 1.780860 0.000000 9.000175 9.041626 2.172306 4.052293 10.877678 3.960066 2.893401 4.072974 5.246536 2.837643 5.232222 4.260560 1.119320 6.557317 4.317944 6.557848 7.643079 7.648292 9.536792 11.862640 2.579375 4.777269 4.748809 2.581944 3.391886 5.252984 3.669888 4.566318 1.798968 1.796875 0.000000 2.767975 2.469232 5.278545 4.499345 4.110895 2.948561 4.381931 3.443215 2.180126 4.930888 3.462096 3.180084 6.657711 1.092513 5.897245 3.961274 2.185744 3.452948 2.841440 5.034374 4.983753 3.454716 3.317379 5.358932 5.632203 2.616413 4.162168 3.564258 7.110070 7.345236 6.892881 0.000000 7.200720 8.006360 3.080778 2.139142 9.340142 4.280913 3.029725 4.689006 4.270014 4.398779 3.144734 5.562585 3.434913 5.500577 1.109783 3.682813 5.804763 5.054158 8.109438 10.566110 3.545580 4.468696 5.791253 5.243303 4.701972 6.430920 5.887703 5.659471 2.850521 3.915982 4.378842 6.401786 0.000000 7.524874 8.517051 3.280586 2.108350 9.737402 4.214812 2.759362 5.073795 4.381932 4.733111 3.359959 5.097238 3.298371 5.689142 1.108130 4.083561 6.122036 5.462322 8.535895 11.020834 2.668273 5.209687 6.109365 5.281182 5.341634 6.097296 5.357003 4.892617 2.496229 4.126963 3.867559 6.543902 1.794500 0.000000 6.489490 7.786725 4.190141 2.107553 8.726222 4.515855 3.464118 5.396206 4.067977 5.477922 2.700424 5.614117 4.672701 5.134437 1.104090 2.802778 5.163286 4.197505 7.622690 10.073386 3.748054 5.224919 6.432549 6.242295 6.018296 6.431490 6.168024 5.405985 4.029278 5.402166 5.386435 6.149876 1.795559 1.783797 0.000000 4.580106 6.160605 5.207803 2.882165 6.759454 4.605926 4.301506 5.434493 3.469155 6.088718 2.199678 5.767477 6.173163 3.963411 2.958545 1.094481 3.440745 2.177319 5.787387 8.136078 4.884374 4.986579 6.305633 6.970196 6.603687 6.247963 6.615624 5.633404 5.831085 6.864994 6.898245 5.055430 3.410978 3.897400 2.285689 0.000000 2.576021 4.589675 6.809884 4.706819 4.527130 5.409539 5.807000 6.143795 3.903561 7.263656 3.434085 6.335029 8.035784 3.445372 5.289191 2.186450 2.160928 1.094613 3.848521 5.932123 6.455256 5.599184 6.685846 8.102080 7.784517 6.389437 7.371677 6.247351 7.927364 8.725167 8.663968 4.339081 5.740958 6.210394 4.753134 2.516036 0.000000 2.311450 3.221731 9.454034 7.923650 1.019998 7.332745 8.455361 7.823424 6.021797 9.314805 6.538219 7.649911 10.852651 4.696906 8.959366 5.900435 3.744498 4.502889 2.054234 2.170131 9.053723 7.424567 7.754496 9.907089 9.849703 7.067333 8.699966 7.678596 11.071835 11.531542 11.249529 4.626389 9.460893 9.789812 8.670344 6.621642 4.244303 0.000000 4.278699 3.660642 10.763363 9.656679 2.132164 8.738758 10.016553 8.811471 7.616079 10.327947 8.306514 9.079296 12.224379 6.264325 10.757984 7.803397 5.577663 6.458585 3.213362 1.105997 10.746467 8.309478 8.523901 10.907705 10.666700 8.334309 10.014788 9.356529 12.601391 12.744601 12.649515 5.921759 11.084343 11.658512 10.599978 8.557980 6.259800 2.579615 0.000000 4.278317 3.671565 10.706733 9.632739 2.132077 8.461603 9.837489 8.699151 7.448467 10.236689 8.316124 8.497509 12.130438 6.050456 10.845060 7.985769 5.583992 6.671207 3.219483 1.106078 10.423276 8.413340 8.303056 10.661039 10.718081 7.647795 9.413349 8.679942 12.543857 12.743964 12.404665 5.516360 11.313076 11.630763 10.738944 8.847239 6.634555 2.580295 1.799568 0.000000 3.915341 2.442294 9.626459 8.828359 2.084386 7.545999 8.950638 7.507227 6.633834 9.027998 7.561941 7.757969 11.079263 5.292072 10.063531 7.357640 4.993806 6.144300 2.536095 1.101639 9.664313 7.121564 7.070651 9.503806 9.379676 6.920183 8.610770 8.146855 11.571183 11.579514 11.418121 4.709347 10.392917 10.903722 10.076946 8.261385 6.256452 3.017087 1.792355 1.793692 0.000000 0.7599683 0.1684080 0.1471792 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= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11461 LenP2D= 36656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.35D-04 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= 234 234 234 234 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.299175080441 -897.274068308494 0.025106771947 -897.556478846094 -0.282410537600 -897.539284556970 0.017194289124 -897.676956099610 -0.137671542639 -897.707432869923 -0.030476770313 -897.708151240642 -0.000718370719 -897.708545883218 -0.000394642576 -897.708564294943 -0.000018411725 -897.708669663214 -0.000105368271 -897.708669759761 -0.000000096547 -897.708670536050 -0.000000776290 -897.708670746883 -0.000000210832 -897.708670802107 -0.000000055224 -897.708670806556 -0.000000004449 -897.708670806731 -0.000000000176 -897.708670806760 -0.000000000028 -897.708670806760 -0.000000000001 -897.708670807 18 8.945751226546e+02 -5.309401275503e+03 1.909134765521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 4160749568 MDV= 3728268951 LenX= 3728268951 LenY= 3728209946 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. -3.04747650e-01 -1.75317111e-01 -6.09123741e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047337582 -0.007970930 -0.016183454 -0.015414544 -0.007571010 0.034215797 -0.002543258 0.017107400 0.013121366 -0.011733476 -0.018253332 0.001586211 -0.017454359 0.008375817 -0.010183080 0.002692253 0.007247877 -0.003593138 0.002878267 -0.011949797 -0.016659824 0.005817577 -0.012856973 0.001690336 0.000286306 -0.010593784 -0.005807121 0.010738530 -0.003363286 0.004014590 0.002514919 0.004287547 0.002946925 -0.001219875 0.000297587 -0.004177567 0.000375863 0.005176229 0.013399273 -0.008045183 -0.005649979 -0.003570890 -0.000707548 0.000985451 0.001912301 0.004350453 0.017111295 0.005079594 -0.033892049 0.018847073 0.005280998 0.005708760 0.003463924 -0.001320887 0.027327290 -0.002726381 -0.013969706 0.003845595 0.000104886 -0.003518072 -0.012658827 0.003547005 -0.005494703 0.002511915 0.002149842 0.002019506 0.001678263 -0.003934026 -0.005369042 -0.011038138 -0.004817063 -0.008152554 -0.003651494 -0.002271974 0.006345697 0.005042295 -0.003097312 -0.001930259 -0.006269552 -0.004197183 -0.000818638 -0.000437518 0.005776067 -0.001874114 -0.000870995 0.006018173 0.001528982 -0.001190241 -0.004269287 0.004228613 -0.010959174 -0.001784534 -0.010481414 0.003353829 -0.006357675 -0.001826537 -0.000294963 0.004013804 0.011213072 -0.005561567 -0.001687264 -0.001888407 0.003530422 0.005975707 -0.002458974 -0.001342937 0.005849960 0.003091317 0.005543347 0.002071205 0.000935630 -0.001393101 0.002029267 -0.004681582 0.009361684 0.002091243 0.006230238 0.006093823 -0.009491073 0.002314293 -0.004310172 0.000315501 0.002805220 0.047337582 0.009618548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.729545584152 -897.729561774745 -0.000016190592 -897.729561563197 0.000000211547 -897.729561871913 -0.000000308715 -897.729561888985 -0.000000017072 -897.729561894683 -0.000000005698 -897.729561895048 -0.000000000365 -897.729561895040 0.000000000008 -897.729561895078 -0.000000000038 -897.729561895 9 8.933380750557e+02 -5.254310370088e+03 1.882380497097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 4160749568 MDV= 3728268951 LenX= 3728268951 LenY= 3728209946 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. (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 O O O O O O O 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 -18.793782 -18.736682 -14.026263 -14.002167 -13.985244 -10.038161 -9.954244 -9.943206 -9.928709 -9.928194 -9.920869 -9.918191 -9.916310 -9.913039 -9.893251 -9.892701 -9.891111 -9.890163 -9.889077 -9.884804 -0.997476 -0.922583 -0.879045 -0.846824 -0.828105 -0.760800 -0.731305 -0.677807 -0.673376 -0.654134 -0.648759 -0.637673 -0.597267 -0.588792 -0.556530 -0.544264 -0.524424 -0.509818 -0.498151 -0.486064 -0.446892 -0.440386 -0.432236 -0.424111 -0.411747 -0.407169 -0.399408 -0.389307 -0.383416 -0.381566 -0.377255 -0.375692 -0.367113 -0.356690 -0.353958 -0.351512 -0.347615 -0.345373 -0.332985 -0.324164 -0.323688 -0.318201 -0.308686 -0.304805 -0.287380 -0.282783 -0.275920 -0.266835 -0.226771 -0.221764 -0.213616 -0.206627 -0.163513 -0.143819 -0.023629 -0.010147 0.013954 0.059066 0.070212 0.076082 0.081228 0.087862 0.098076 0.100967 0.108854 0.111588 0.114421 0.118459 0.124476 0.126373 0.133231 0.138427 0.144953 0.146826 0.148579 0.153739 0.160620 0.162109 0.166460 0.170624 0.175045 0.179508 0.184656 0.187519 0.195467 0.197432 0.202952 0.212432 0.219677 0.226062 0.228027 0.232660 0.240441 0.248364 0.252561 0.257345 0.260431 0.274342 0.275951 0.286648 0.291736 0.294743 0.301855 0.306098 0.308567 0.319125 0.327631 0.337145 0.340090 0.347257 0.354104 0.358154 0.371065 0.373996 0.384889 0.387962 0.390894 0.402562 0.407632 0.409171 0.417818 0.420436 0.428966 0.433591 0.442063 0.455877 0.457980 0.468972 0.480704 0.484966 0.502231 0.508691 0.514001 0.518853 0.526975 0.546667 0.556963 0.560604 0.566938 0.582748 0.589611 0.602732 0.622961 0.642790 0.653509 0.664764 0.680976 0.712343 0.719765 0.737785 0.757420 0.772295 0.802882 0.810564 0.833764 0.849798 0.855613 0.858803 0.868566 0.886127 0.897835 0.911827 0.916518 0.928151 0.932293 0.952927 0.976092 0.983992 0.999406 1.005096 1.014618 1.021320 1.048041 1.059367 1.063468 1.072186 1.076298 1.088292 1.104443 1.112609 1.125214 1.131903 1.142753 1.153544 1.174172 1.177231 1.195031 1.200775 1.241491 1.243232 1.274539 1.289889 1.310197 1.366436 1.370521 1.393640 1.455954 1.479607 1.534152 1.651224 1.662737 1.753608 22.334189 22.372710 22.513601 22.541235 22.544600 22.570649 22.592362 22.606494 22.622673 22.645098 22.678346 22.705176 22.731568 22.761558 22.821967 31.469678 31.542997 31.583517 41.540444 41.546559 29.115732 29.117659 22.046402 22.045536 22.048676 15.960113 15.959407 15.957160 15.958269 15.954005 15.957636 15.957523 15.958559 15.957524 15.954891 15.952300 15.953412 15.955170 15.956246 15.956102 2.435242 2.754761 1.695478 2.060154 1.788105 1.575150 1.495341 1.625941 1.549753 1.590452 1.503596 1.564662 1.644154 1.491597 1.659092 1.581314 1.548660 1.491834 1.333227 1.574917 1.243110 1.347846 1.321825 1.562261 1.235880 1.108760 1.322791 1.609510 1.487577 1.277504 1.131817 1.217427 1.420668 1.138987 1.242409 1.268683 1.196764 1.489999 1.202116 1.384171 1.587119 1.355508 1.405313 1.641075 1.463617 1.284595 1.512776 1.782667 1.823755 2.272951 1.882050 1.365065 1.687380 1.709307 1.422951 1.925829 2.187205 1.861074 1.281948 1.131002 1.699916 1.308455 1.475381 1.381050 1.386561 1.520843 1.278392 1.302211 1.403867 1.275853 1.302044 1.213652 1.309702 1.223585 1.112784 1.418627 1.269700 1.262284 1.319580 1.295700 0.988290 1.351578 1.423234 1.311978 1.288443 1.336835 1.219700 1.550506 1.541416 1.324953 1.261144 1.447549 1.778973 1.872979 1.637249 1.426163 1.244063 1.570344 1.774107 1.313438 1.998942 1.559816 1.723973 1.831677 1.519203 1.552661 1.416436 1.758807 1.574311 2.319271 1.970031 1.946016 1.899404 1.818837 2.043246 2.183243 2.078931 2.082671 2.012450 1.930686 1.751847 2.414294 2.105434 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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 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.318721 -0.244649 -0.031310 -0.136999 -0.373205 0.192643 -0.236617 -0.510224 0.336570 -0.424483 0.261362 -0.805503 -0.664227 -0.587650 -0.677362 -0.358065 0.386881 -0.377301 0.252756 -0.612593 0.219539 0.258865 0.210333 0.187590 0.241636 0.224184 0.215145 0.240562 0.235380 0.235322 0.193316 0.253703 0.235429 0.226225 0.228986 0.234571 0.236431 0.323242 0.228323 0.227712 0.272202 0.00000 -10.03816 -9.95424 -9.94321 -9.92871 -9.92819 -9.92087 -9.91819 -9.91631 -9.91304 -9.89325 -9.89270 -9.89111 -9.89016 -9.88908 -9.88480 -0.99748 -0.92258 -0.87904 -0.84682 -0.82810 -0.76080 -0.73131 -0.67781 -0.67338 -0.65413 -0.64876 -0.63767 -0.59727 -0.58879 -0.55653 -0.54426 -0.52442 -0.50982 -0.49815 -0.48606 -0.44689 -0.44039 -0.43224 -0.42411 -0.41175 -0.40717 -0.39941 -0.38931 -0.38342 -0.38157 -0.37726 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0.97366 1.19091 0.05474 0.10090 0.37906 1.15909 0.83131 0.81984 0.68990 0.94640 0.99736 1.18441 0.10590 0.17934 0.46260 1.17435 0.81377 0.72075 0.58133 0.84714 0.86210 0.87100 -0.01092 -0.00880 -0.04017 1.17444 0.81399 0.73395 0.62237 0.88376 0.80285 0.86108 0.08721 0.08415 0.15930 1.17431 0.81409 0.72555 0.65759 0.87040 0.89483 0.89323 0.10031 0.18857 0.16131 1.17431 0.81382 0.74659 0.42990 0.91539 0.87692 0.82087 -0.13272 -0.14710 0.19251 1.17436 0.81421 0.73358 0.62438 0.87934 0.80199 0.94011 0.09508 0.08376 0.26501 1.17437 0.81385 0.76402 0.33540 0.83596 0.93096 0.81709 -0.03736 -0.04549 0.15029 1.17425 0.81423 0.72506 0.72438 0.92323 0.91292 0.87135 0.23818 0.24056 0.16352 1.17428 0.81433 0.73506 0.69162 0.79901 0.94465 0.93715 0.08977 0.22334 0.22800 1.17431 0.81396 0.74548 0.56980 0.91590 0.92501 0.79942 0.10371 0.23212 0.24976 1.17422 0.81439 0.73209 0.70592 0.90178 0.85690 0.93881 0.16945 0.14448 0.21410 1.17429 0.81414 0.74187 0.52032 0.89960 0.90645 0.83500 0.05381 0.15659 0.26135 1.17439 0.81407 0.76419 0.31876 0.72119 0.94543 0.87670 -0.04487 -0.09357 0.15500 1.17436 0.81408 0.74853 0.57074 0.92611 0.90006 0.79366 0.10453 0.13982 0.23537 1.17454 0.81438 0.79959 0.13790 0.85117 0.81819 0.79048 0.07357 0.11449 0.15279 1.17424 0.81445 0.73173 0.69585 0.88033 0.86130 0.94956 0.14754 0.14738 0.20359 0.51642 0.26136 0.51245 0.23974 0.51326 0.26444 0.51326 0.30575 0.51619 0.24842 0.51117 0.26674 0.51156 0.27260 0.51044 0.25902 0.51532 0.25657 0.51284 0.25820 0.50922 0.29549 0.51052 0.21731 0.51005 0.25070 0.51223 0.27308 0.51246 0.26317 0.51551 0.25827 0.51300 0.24352 0.49057 0.18068 0.51141 0.26059 0.51149 0.26183 0.50459 0.22444 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 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.346560 -0.273303 -0.065754 -0.145589 -0.376132 0.189455 -0.223101 -0.480185 0.309504 -0.411833 0.260918 -0.787688 -0.637206 -0.529464 -0.652144 -0.363429 0.368718 -0.407267 0.272911 -0.605961 0.222219 0.247811 0.222292 0.180995 0.235390 0.222097 0.215848 0.230549 0.228112 0.228955 0.195283 0.272172 0.239244 0.214690 0.224372 0.226221 0.243480 0.328744 0.227994 0.226674 0.270970 0.00000 -3.14315585e-01 3.03838849e-01 -4.53914970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7989 0.7723 -1.1537 1.6018 -83.3826 -114.1779 -122.2568 1.6228 -2.5010 4.1446 23.2231 -7.5721 -15.6510 1.6228 -2.5010 4.1446 175.2646 30.1238 -21.1403 -8.9764 6.1497 -21.5085 6.3985 -0.9875 2.1702 6.1970 -5981.0205 -1572.3151 -506.0735 25.2105 41.8798 115.9138 -41.9052 139.7178 -90.8240 -1468.7548 -1355.3857 -357.2359 -20.7976 26.3317 45.8998 0 -897.7295619 4.769E-9 9.12E-6 17.2658415,-5.6296884,-11.6361532,1.2064859,-1.8594172,3.0813957 C01 [X(C15H21N3O2)] -0.3143156 0.3038388 -0.453915 @ -0.000008352 0.000027661 -0.000001458 0.000003777 0.000012257 -0.000005750 0.000001252 -0.000009477 -0.000051949 0.000001428 0.000016987 -0.000023835 -0.000000467 0.000007131 0.000007057 -0.000005956 0.000008234 -0.000002326 -0.000017222 -0.000028367 0.000018532 0.000005818 0.000013036 0.000014455 0.000005133 0.000005221 -0.000000221 -0.000010456 -0.000000957 -0.000006188 -0.000006257 -0.000010862 0.000020570 0.000001133 -0.000002443 -0.000001586 0.000009912 -0.000006346 0.000005512 -0.000001424 -0.000003623 0.000000244 0.000003222 -0.000001144 0.000016126 -0.000002079 0.000004697 0.000001304 -0.000000976 -0.000004275 -0.000000637 -0.000000266 0.000005578 -0.000001784 0.000009788 -0.000027056 0.000002738 0.000000514 0.000003393 -0.000006508 0.000003308 0.000000201 0.000002738 0.000005831 -0.000010748 -0.000002315 0.000002893 -0.000002774 -0.000003598 0.000002187 -0.000001103 0.000009063 0.000008479 -0.000000967 0.000007189 -0.000000041 -0.000000172 -0.000000635 -0.000001327 -0.000001496 0.000000916 -0.000000342 -0.000000919 0.000000234 -0.000002133 -0.000004121 0.000002461 -0.000001296 -0.000003111 0.000002242 0.000001994 -0.000005378 0.000004054 -0.000002385 0.000001775 -0.000000215 0.000002947 0.000003803 0.000005267 -0.000001822 -0.000013165 0.000011161 -0.000004755 0.000004613 -0.000011769 -0.000003192 -0.000000310 0.000000734 -0.000000922 0.000000998 -0.000000556 -0.000002872 0.000005669 -0.000004069 0.000000757 0.000006009 -0.000003439 0.000001717 0.000005453 -0.000002403 0.000002456 0.000006096 -0.000001356 254.17939999999987 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000004811 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20816.inp" -scrdir="/scratch/" chk=000004811-Freq.chk nprocshared=8 mem=31GB #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 000004811 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000057 0.088384 0.027026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.8622419488 242 564 242 74 74 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 41 41 41 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 0 254.17939999999987 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386839 0.000000 7.186150 7.206543 0.000000 5.619167 6.424315 2.506405 0.000000 2.255429 2.351787 9.063008 7.770241 0.000000 5.141250 5.168852 2.460645 2.425909 6.930417 0.000000 6.173770 6.532443 1.485354 1.483697 8.162967 1.580146 0.000000 5.730172 5.170480 2.375794 3.365751 7.259702 1.570828 2.462858 0.000000 3.754362 4.241296 3.519869 2.319522 5.725431 1.525523 2.441700 2.561731 0.000000 7.164239 6.698580 1.486138 3.589308 8.779543 2.450456 2.421078 1.538131 3.709719 0.000000 4.236153 5.204522 3.476705 1.396624 6.407490 2.408734 2.382437 3.393081 1.427256 4.157596 0.000000 5.651980 5.577497 3.481388 3.620352 7.238886 1.544492 2.594523 2.577062 2.575001 3.268275 3.615701 0.000000 8.569579 8.663126 1.471190 3.439453 10.493183 3.743627 2.514698 3.732764 4.858117 2.491422 4.659207 4.443005 0.000000 2.507330 2.963167 4.825217 3.640150 4.352090 2.643501 3.821643 3.364894 1.399189 4.762582 2.464278 3.261919 6.205355 0.000000 6.692386 7.685505 3.132825 1.453211 8.895801 3.826240 2.569202 4.594770 3.725078 4.484259 2.541305 4.957956 3.572760 4.972852 0.000000 3.721471 5.180377 4.776720 2.541844 5.940048 3.751736 3.766849 4.616140 2.465695 5.465025 1.416183 4.876366 5.910364 2.869093 3.153140 0.000000 1.434015 2.909230 5.816616 4.188451 3.617526 3.885599 4.787305 4.582153 2.415007 5.926818 2.807044 4.601935 7.178171 1.418966 5.288107 2.453516 0.000000 2.403660 4.163059 5.801615 3.775816 4.593852 4.315672 4.771702 5.093064 2.809390 6.221280 2.432957 5.261790 7.059598 2.466236 4.555661 1.415978 1.408748 0.000000 1.421113 1.255214 7.701164 6.516079 1.377516 5.600997 6.846447 5.890731 4.424041 7.406516 5.182893 6.007914 9.139122 3.058974 7.693620 4.876221 2.486190 3.641734 0.000000 3.659837 2.911173 10.059256 8.999078 1.463533 7.926408 9.263094 8.067361 6.863243 9.600747 7.669076 8.145862 11.507601 5.480816 10.175574 7.295156 4.939994 5.980665 2.486293 0.000000 6.811254 7.294261 2.137944 2.119721 8.814633 2.256000 1.117873 3.322670 3.167009 3.094197 3.102740 2.630764 2.573577 4.485027 2.899526 4.422071 5.460549 5.441365 7.543689 9.937362 0.000000 5.342405 4.769480 2.785283 3.393794 6.857974 2.202285 2.933182 1.103386 2.576373 2.178176 3.206832 3.473368 4.210205 3.230129 4.527400 4.208934 4.213514 4.621514 5.486518 7.670998 3.967227 0.000000 5.843363 4.887617 3.350327 4.374902 7.089348 2.230347 3.411581 1.103603 3.150568 2.214892 4.243670 2.663960 4.584416 3.587804 5.661660 5.398563 4.889966 5.651545 5.762780 7.733055 4.117456 1.789594 0.000000 7.810819 7.249808 2.167028 4.319994 9.347455 2.892940 2.940911 2.200777 4.345914 1.119262 4.938116 3.170099 2.691504 5.345615 5.222514 6.308620 6.622185 7.030117 7.996168 10.111781 3.264527 3.092364 2.464070 0.000000 7.745350 7.106510 2.141963 4.308326 9.266463 3.424052 3.345394 2.212961 4.505357 1.105892 4.857014 4.325638 2.888047 5.472252 5.025847 6.050963 6.546315 6.795052 7.896122 10.013402 4.080848 2.442679 2.738214 1.794752 0.000000 5.260416 4.890296 4.359711 4.444849 6.576637 2.193770 3.556645 2.881536 2.857340 3.874812 4.144941 1.105236 5.419653 3.058042 5.851723 5.255655 4.432861 5.354687 5.400585 7.358461 3.719153 3.680189 2.578931 3.763817 4.827077 0.000000 6.723203 6.467614 3.379708 4.169548 8.242807 2.200054 2.865720 2.787097 3.529271 3.007925 4.449510 1.106296 4.075008 4.304910 5.375259 5.790799 5.665878 6.287512 7.003349 9.074402 2.714701 3.846135 2.776666 2.547656 4.050183 1.787591 0.000000 5.711100 6.029288 4.014082 3.639080 7.399047 2.197675 2.846974 3.541198 2.838383 4.132820 3.649563 1.104834 4.815617 3.506690 4.876390 4.808032 4.679305 5.222260 6.253007 8.404631 2.550403 4.343689 3.745459 4.036719 5.224505 1.786259 1.791084 0.000000 8.763586 9.132928 2.126961 3.274058 10.805684 4.241032 2.761335 4.492290 5.124947 3.439477 4.631185 5.002009 1.103670 6.517975 2.981279 5.749161 7.338512 7.020830 9.480621 11.912490 2.674775 4.850901 5.436912 3.743459 3.834390 6.040293 4.770546 5.175118 0.000000 9.265954 9.185617 2.114426 4.285808 11.119136 4.521066 3.445148 4.156701 5.631351 2.730760 5.445274 5.287082 1.105032 6.930424 4.313843 6.640199 7.892060 7.772718 9.749383 12.071103 3.652799 4.513109 4.944316 2.940936 2.692924 6.181110 4.849385 5.784290 1.780861 0.000000 9.000176 9.041626 2.172306 4.052293 10.877678 3.960066 2.893401 4.072973 5.246536 2.837643 5.232222 4.260560 1.119319 6.557318 4.317944 6.557848 7.643079 7.648292 9.536792 11.862640 2.579375 4.777269 4.748809 2.581943 3.391886 5.252984 3.669888 4.566318 1.798967 1.796874 0.000000 2.767975 2.469232 5.278546 4.499345 4.110895 2.948561 4.381931 3.443215 2.180127 4.930888 3.462096 3.180084 6.657712 1.092514 5.897246 3.961274 2.185743 3.452948 2.841440 5.034374 4.983753 3.454717 3.317379 5.358932 5.632203 2.616413 4.162168 3.564258 7.110070 7.345236 6.892881 0.000000 7.200720 8.006360 3.080777 2.139142 9.340142 4.280913 3.029725 4.689005 4.270014 4.398778 3.144734 5.562584 3.434913 5.500577 1.109784 3.682814 5.804763 5.054158 8.109438 10.566110 3.545580 4.468696 5.791253 5.243303 4.701971 6.430919 5.887703 5.659471 2.850522 3.915981 4.378842 6.401786 0.000000 7.524874 8.517051 3.280586 2.108349 9.737402 4.214812 2.759362 5.073794 4.381932 4.733110 3.359958 5.097237 3.298371 5.689142 1.108129 4.083560 6.122036 5.462321 8.535895 11.020834 2.668273 5.209687 6.109365 5.281182 5.341633 6.097295 5.357003 4.892617 2.496229 4.126963 3.867558 6.543902 1.794501 0.000000 6.489490 7.786725 4.190141 2.107553 8.726222 4.515856 3.464118 5.396205 4.067977 5.477921 2.700424 5.614116 4.672701 5.134436 1.104090 2.802778 5.163287 4.197504 7.622690 10.073386 3.748053 5.224919 6.432549 6.242295 6.018296 6.431489 6.168024 5.405985 4.029278 5.402166 5.386435 6.149876 1.795560 1.783796 0.000000 4.580107 6.160606 5.207804 2.882166 6.759454 4.605926 4.301507 5.434493 3.469155 6.088717 2.199679 5.767477 6.173164 3.963411 2.958544 1.094481 3.440746 2.177318 5.787388 8.136078 4.884374 4.986580 6.305633 6.970197 6.603687 6.247963 6.615624 5.633404 5.831085 6.864994 6.898245 5.055431 3.410978 3.897399 2.285689 0.000000 2.576021 4.589675 6.809885 4.706820 4.527129 5.409539 5.807000 6.143795 3.903561 7.263656 3.434086 6.335029 8.035785 3.445371 5.289191 2.186450 2.160928 1.094613 3.848521 5.932123 6.455256 5.599184 6.685845 8.102081 7.784517 6.389437 7.371677 6.247352 7.927365 8.725167 8.663968 4.339080 5.740959 6.210394 4.753134 2.516037 0.000000 2.311449 3.221731 9.454034 7.923650 1.019998 7.332744 8.455361 7.823425 6.021797 9.314805 6.538219 7.649911 10.852652 4.696905 8.959366 5.900435 3.744498 4.502889 2.054234 2.170131 9.053723 7.424568 7.754495 9.907089 9.849703 7.067333 8.699965 7.678596 11.071835 11.531541 11.249528 4.626389 9.460892 9.789812 8.670343 6.621642 4.244302 0.000000 4.278698 3.660642 10.763364 9.656679 2.132164 8.738758 10.016554 8.811472 7.616079 10.327947 8.306514 9.079297 12.224380 6.264325 10.757984 7.803398 5.577663 6.458586 3.213362 1.105997 10.746467 8.309478 8.523901 10.907706 10.666701 8.334309 10.014788 9.356529 12.601391 12.744601 12.649515 5.921759 11.084343 11.658512 10.599978 8.557981 6.259799 2.579615 0.000000 4.278317 3.671565 10.706734 9.632740 2.132078 8.461603 9.837490 8.699151 7.448468 10.236689 8.316124 8.497510 12.130438 6.050456 10.845060 7.985769 5.583992 6.671207 3.219483 1.106078 10.423276 8.413341 8.303056 10.661039 10.718082 7.647795 9.413349 8.679943 12.543857 12.743964 12.404665 5.516360 11.313076 11.630763 10.738944 8.847240 6.634555 2.580295 1.799568 0.000000 3.915341 2.442294 9.626459 8.828360 2.084386 7.545999 8.950638 7.507228 6.633834 9.027998 7.561942 7.757970 11.079263 5.292072 10.063532 7.357640 4.993806 6.144301 2.536095 1.101639 9.664314 7.121565 7.070651 9.503807 9.379677 6.920184 8.610770 8.146856 11.571183 11.579514 11.418121 4.709347 10.392917 10.903722 10.076946 8.261385 6.256452 3.017087 1.792355 1.793692 0.000000 C15H21N3O2 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 0 254.17939999999987 AuxInfo=1/0/N:12,20,13,15,18,16,8,10,14,17,9,11,7,19,6,5,3,4,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:41OO1NNNCCCC3CC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s3s8;s4s9;s6;s3;s9;s4;s11;s1s14;s16s17;s1s2s5;s5;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7599683 0.1684080 0.1471792 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= 13203 NPrTT= 66913 LenC2= 11461 LenP2D= 36656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.35D-04 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= 232 233 233 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -897.347955205743 -897.293189362113 0.054765843630 -897.561541888331 -0.268352526219 -897.608464947593 -0.046923059262 -897.721725080787 -0.113260133194 -897.728553523749 -0.006828442963 -897.729320590956 -0.000767067207 -897.729606375777 -0.000285784821 -897.729617469254 -0.000011093477 -897.729457356428 0.000160112826 -897.729457004233 0.000000352195 -897.729457891666 -0.000000887434 -897.729458034148 -0.000000142482 -897.729458078776 -0.000000044628 -897.729458083578 -0.000000004802 -897.729458083689 -0.000000000111 -897.729458083718 -0.000000000029 -897.729458083736 -0.000000000017 -897.729458084 18 8.933385525401e+02 -5.254311307106e+03 1.882381054533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655354. IVT= 198116 IEndB= 198116 NGot= 4160749568 MDV= 3728268547 LenX= 3728268547 LenY= 3728209542 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469305. 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.69D+02 1.40D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.84D+02 4.18D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.96D-01 6.07D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.21D-04 1.41D-03. 73 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.94D-08 1.59D-05. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.85D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.50D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 572 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.903 0.336 184.561 -2.656 -3.813 122.056 444.687 -4.105 347.186 -5.928 -7.698 204.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2618S 2017-04-14T17:28:12.000+02:00 -18.79378 -18.73668 -14.02626 -14.00216 -13.98521 -10.03816 -9.95424 -9.94320 -9.92871 -9.92819 -9.92088 -9.91817 -9.91630 -9.91304 -9.89324 -9.89269 -9.89110 -9.89016 -9.88907 -9.88480 -0.99747 -0.92258 -0.87904 -0.84682 -0.82810 -0.76080 -0.73130 -0.67780 -0.67337 -0.65413 -0.64876 -0.63767 -0.59727 -0.58879 -0.55653 -0.54426 -0.52442 -0.50981 -0.49815 -0.48606 -0.44689 -0.44038 -0.43223 -0.42411 -0.41174 -0.40716 -0.39941 -0.38931 -0.38341 -0.38156 -0.37726 -0.37569 -0.36711 -0.35669 -0.35396 -0.35151 -0.34761 -0.34537 -0.33298 -0.32416 -0.32368 -0.31820 -0.30868 -0.30480 -0.28738 -0.28278 -0.27592 -0.26683 -0.22677 -0.22176 -0.21361 -0.20662 -0.16349 -0.14382 -0.02362 -0.01014 0.01396 0.05907 0.07021 0.07608 0.08123 0.08787 0.09809 0.10096 0.10886 0.11159 0.11442 0.11846 0.12448 0.12637 0.13323 0.13843 0.14496 0.14684 0.14858 0.15374 0.16062 0.16211 0.16647 0.17064 0.17506 0.17952 0.18466 0.18752 0.19547 0.19743 0.20296 0.21244 0.21969 0.22606 0.22802 0.23269 0.24044 0.24837 0.25256 0.25735 0.26043 0.27437 0.27595 0.28666 0.29174 0.29475 0.30185 0.30610 0.30857 0.31915 0.32764 0.33715 0.34010 0.34726 0.35410 0.35816 0.37107 0.37399 0.38488 0.38796 0.39088 0.40256 0.40763 0.40918 0.41783 0.42043 0.42896 0.43358 0.44206 0.45588 0.45797 0.46897 0.48069 0.48498 0.50224 0.50871 0.51402 0.51884 0.52697 0.54669 0.55697 0.56063 0.56694 0.58277 0.58960 0.60275 0.62297 0.64278 0.65354 0.66479 0.68100 0.71231 0.71976 0.73780 0.75744 0.77233 0.80294 0.81056 0.83374 0.84981 0.85564 0.85882 0.86859 0.88615 0.89783 0.91183 0.91652 0.92816 0.93231 0.95295 0.97610 0.98402 0.99944 1.00510 1.01462 1.02131 1.04804 1.05939 1.06348 1.07219 1.07629 1.08830 1.10446 1.11261 1.12522 1.13189 1.14276 1.15356 1.17417 1.17723 1.19503 1.20079 1.24153 1.24324 1.27456 1.28990 1.31020 1.36645 1.37054 1.39365 1.45596 1.47961 1.53416 1.65123 1.66272 1.75359 22.33419 22.37271 22.51360 22.54123 22.54459 22.57064 22.59236 22.60650 22.62268 22.64510 22.67835 22.70518 22.73158 22.76157 22.82197 31.46969 31.54302 31.58352 41.54045 41.54656 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 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.346546 -0.273260 -0.065613 -0.145597 -0.376158 0.189796 -0.223377 -0.480147 0.309593 -0.412001 0.261084 -0.787686 -0.637258 -0.529340 -0.652156 -0.363592 0.368760 -0.407427 0.272831 -0.605946 0.222271 0.247780 0.222267 0.180987 0.235408 0.222076 0.215824 0.230532 0.228130 0.228958 0.195290 0.272134 0.239247 0.214714 0.224362 0.226200 0.243493 0.328738 0.227992 0.226663 0.270972 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 O O N N N C C C C C C C C C C C C C C C -0.346546 -0.273260 -0.065613 -0.145597 -0.047420 0.189796 -0.001107 -0.010100 0.309593 0.004394 0.261084 -0.119254 0.015120 -0.257206 0.026169 -0.137392 0.368760 -0.163934 0.272831 0.119681 0.00000 3.08863396e-01 2.32158972e-01 4.98075092e-01 2.80903218e+02 3.36132774e-01 1.84560919e+02 -2.65632508e+00 -3.81310876e+00 1.22055908e+02 -19.6059 -7.4163 -0.0003 0.0004 0.0009 3.4465 6.1756 18.2528 39.4060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.9297 17.4722 39.3476 57.1018 73.6999 99.6257 104.7579 116.5899 124.0800 148.0719 167.3859 188.4777 192.2383 224.3997 228.4846 240.1994 254.7055 277.0413 302.0393 308.2839 332.5803 355.5101 364.6097 381.2100 444.8309 468.7530 514.2172 539.8391 575.1589 580.0848 592.1979 606.3411 640.9008 677.8161 688.3333 723.1561 743.8024 762.0159 794.6099 807.2110 835.0947 867.6353 883.2920 898.4946 916.9579 921.0197 925.8013 962.7759 984.9919 1016.6373 1037.1943 1052.9636 1084.9737 1099.7482 1105.3867 1109.7666 1117.8733 1126.3884 1127.6620 1138.5263 1143.8903 1156.6766 1176.5660 1177.3343 1194.1032 1201.5451 1211.3505 1226.9771 1248.8989 1275.8947 1293.6063 1309.2603 1333.0978 1345.2881 1363.2574 1386.7983 1404.5740 1429.3622 1433.3497 1435.8350 1442.6427 1457.9469 1460.3684 1464.6271 1470.5757 1471.5314 1475.4066 1476.7435 1484.1909 1488.2711 1498.2394 1511.6760 1517.7855 1598.9985 1629.7740 1684.5866 2856.0777 2857.0025 2870.1890 2940.7658 2974.2974 2976.9366 3010.0556 3013.7966 3023.0794 3027.6008 3053.2523 3066.6349 3069.6857 3078.1284 3079.1087 3089.1663 3110.3003 3139.6973 3164.5949 3174.9705 3578.2014 3.3436 4.8128 4.1676 4.1470 2.9636 2.5891 1.1458 1.4057 2.9465 3.0814 1.9222 1.4731 3.6909 3.8644 1.1779 1.9994 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