Gaussian 09 GINC-KIMIK2020 CBGUSER 000038924 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:15,16,17,9,10,7,8,5,14,13,12,4,11,6,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,13.3,14.3,15.3/rA:42NCC3CCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6;s7;s8s9;s4;s3s11;s6;s11s13;s2;s2;s1;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16903.inp" -scrdir="/scratch/" chk=000038924.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038924 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 2 17 39 4 15 16 5 6 12 11 18 19 7 20 21 8 13 9 22 23 10 24 25 10 26 27 28 29 12 14 30 14 31 32 33 34 35 36 37 38 40 41 42 1.4734 1.4508 1.0201 1.5605 1.5349 1.5347 1.5087 1.4072 1.4057 1.4915 1.0956 1.0999 1.5284 1.0975 1.0968 1.5088 1.4056 1.5276 1.0971 1.0974 1.5283 1.0969 1.0978 1.5277 1.0973 1.0973 1.0975 1.0971 1.3943 1.3897 1.0882 1.3943 1.0875 1.0866 1.0946 1.0973 1.097 1.0962 1.0951 1.097 1.0976 1.0922 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 17 1 1 1 4 4 15 5 5 6 2 2 2 11 11 18 3 3 3 7 7 20 3 3 8 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 4 4 12 3 3 11 6 6 14 11 11 13 2 2 2 33 33 34 2 2 2 36 36 37 1 1 1 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 39 39 4 15 16 15 16 16 6 12 12 11 18 19 18 19 19 7 20 21 20 21 21 8 13 13 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 14 14 11 30 30 14 31 31 13 32 32 33 34 35 34 35 35 36 37 38 37 38 38 40 41 42 41 42 42 110.342 109.6942 109.2244 108.4408 107.1789 107.1529 112.0105 112.013 109.7982 121.7755 119.0303 119.1928 116.9852 111.6209 109.1501 104.9847 108.739 104.5963 113.1219 109.2115 109.5568 107.8356 111.1697 105.6422 121.772 119.193 119.0336 113.8907 110.7464 107.9525 110.0379 107.2826 106.5877 113.1145 109.5658 109.1656 111.1842 107.8512 105.6564 114.8387 109.5825 108.1149 109.5799 108.1181 106.2384 113.8912 107.9555 110.7481 107.2862 110.0344 106.5822 120.039 120.0905 119.8705 120.9375 119.4668 119.5956 120.9411 120.3821 118.6767 119.8648 120.9019 119.2331 113.5923 110.3294 112.0455 105.9635 108.4297 106.0336 111.3529 111.6333 111.4024 107.8864 107.5835 106.7531 106.8426 115.7578 113.9766 104.6361 103.8972 110.4894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 17 17 17 39 39 39 2 2 2 39 39 39 1 1 1 15 15 15 16 16 16 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 15 15 15 6 6 6 12 12 12 5 5 12 12 5 5 6 6 2 2 18 18 19 19 3 3 3 20 20 20 21 21 21 3 3 3 13 13 13 3 3 8 8 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 14 14 4 4 12 12 6 6 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 2 2 2 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 12 12 12 12 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 4 15 16 4 15 16 40 41 42 40 41 42 11 18 19 11 18 19 11 18 19 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 20 21 7 20 21 8 13 8 13 11 30 11 30 12 14 12 14 12 14 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 14 31 14 31 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 3 30 3 30 13 32 13 32 11 32 11 32 60.6539 -60.4502 -178.254 -178.9688 59.9271 -57.8767 174.1604 58.1077 -71.68 53.5015 -62.5512 167.6611 -178.0684 -57.1423 57.9828 -59.9944 60.9317 176.0568 63.8881 -175.1857 -60.0607 76.9984 -164.1954 -46.3029 -41.8239 76.9823 -165.1252 -166.9376 -48.1313 69.7612 -63.9928 175.3564 56.1142 54.8145 -65.8363 174.9215 179.9267 59.2759 -59.9663 63.8368 -176.0659 -60.8015 -116.5976 3.4997 118.7641 0.0015 179.5531 -179.5634 -0.0118 -179.7139 0.1801 -0.1369 179.7572 89.9938 -90.0134 -34.362 145.6308 -145.8486 34.1442 -80.0667 44.5804 160.9162 159.053 -76.2998 40.0359 43.6906 168.3377 -75.3265 -63.8426 60.8163 176.0771 116.6051 -118.736 -3.4752 0.1569 -179.9184 179.7209 -0.3544 65.6065 -58.2158 -173.5981 -59.4191 176.7586 61.3763 -174.9959 61.1817 -54.2006 80.0782 -160.8979 -44.566 -43.6968 75.3271 -168.341 -159.0932 -40.0693 76.2626 -65.6171 174.9787 59.4083 58.2066 -61.1976 -176.768 173.5892 54.1851 -61.3854 -179.8653 0.2408 0.142 -179.752 -179.989 -0.1625 0.0038 179.8302 -0.1538 -179.9832 179.9202 0.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10563 LenP2D= 34241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.01D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00271 0.00326 0.00372 0.00462 0.00628 0.00674 0.00943 0.01003 0.01172 0.01348 0.01578 0.01652 0.01765 0.02079 0.02088 0.02093 0.02185 0.02208 0.02637 0.02953 0.03939 0.04175 0.04378 0.04709 0.04772 0.04882 0.05057 0.05379 0.05395 0.05496 0.05516 0.05548 0.05647 0.05879 0.05970 0.06344 0.06850 0.06917 0.07216 0.07638 0.08226 0.08641 0.08654 0.08838 0.09557 0.09634 0.09816 0.10191 0.12523 0.12543 0.12701 0.13245 0.14253 0.15139 0.15494 0.15831 0.15973 0.15981 0.15988 0.16000 0.16011 0.16017 0.16047 0.16067 0.16181 0.16611 0.17076 0.17549 0.22099 0.22451 0.22726 0.23236 0.23599 0.24680 0.24751 0.26030 0.26834 0.28163 0.28892 0.29040 0.29132 0.29283 0.29486 0.30665 0.31606 0.33139 0.33605 0.33770 0.33933 0.33958 0.33963 0.33972 0.33976 0.33993 0.34008 0.34015 0.34017 0.34026 0.34033 0.34060 0.34180 0.34284 0.34320 0.34336 0.34499 0.34729 0.34966 0.35088 0.35196 0.35754 0.37645 0.40723 0.41189 0.41595 0.44124 0.44349 0.45763 0.47016 0.47888 RFO step: Lambda=-2.78813587D-09. 1 2 0.00034088 0.00000008 0.00000006 0.00000001 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 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.83188 2.78825 1.94453 2.97095 2.94161 2.92327 2.87867 2.69706 2.67557 2.87511 2.09283 2.09026 2.94130 2.09095 2.09925 2.87821 2.67646 2.92417 2.09426 2.09503 2.94134 2.09956 2.09108 2.92398 2.09939 2.09538 2.09513 2.09418 2.68170 2.67845 2.07566 2.66840 2.07370 2.07250 2.09013 2.08649 2.09196 2.08769 2.08367 2.09421 2.08833 2.10946 2.08725 2.07876 1.92064 1.94498 1.87163 1.97123 1.84950 1.93567 1.92710 1.90677 2.11715 2.08774 2.07829 2.03025 1.88278 1.85160 1.89858 1.92622 1.86747 1.99807 1.89635 1.92299 1.89808 1.88674 1.85631 2.12337 2.06694 2.09287 1.99848 1.90425 1.89061 1.91827 1.88569 1.86140 2.00111 1.92276 1.89423 1.88634 1.89841 1.85543 2.01722 1.89440 1.89777 1.89469 1.89828 1.85480 1.99756 1.89030 1.90412 1.88632 1.91900 1.86146 2.11681 2.11685 2.04939 2.14259 2.06914 2.07144 2.12461 2.07482 2.08374 2.10441 2.08679 2.09194 1.94795 1.93623 1.92384 1.87974 1.88643 1.88763 1.92505 1.93916 1.92708 1.90062 1.88789 1.88270 1.89480 2.01306 1.92715 1.87921 1.86527 1.87843 1.18233 -0.95538 -3.04229 -2.82456 1.32092 -0.76600 3.10837 0.99851 -1.13535 0.84302 -1.26684 2.88249 3.06064 -1.08490 0.91133 -1.06289 1.07476 3.07099 1.05329 -3.09225 -1.09602 1.07462 -3.11219 -1.02184 -1.02687 1.06950 -3.12333 3.12821 -1.05860 1.03175 -0.99887 -3.10824 1.08675 1.02237 -1.08699 3.10799 -3.12756 1.04626 -1.04194 1.10804 -3.04985 -1.02261 -2.02985 0.09544 2.12268 0.00252 -3.14098 3.14044 -0.00306 3.12803 -0.01883 -0.00995 3.12638 1.57851 -1.58135 -0.55084 2.57249 -2.59467 0.52865 -1.38174 0.77614 2.79603 2.77710 -1.34821 0.67168 0.76856 2.92643 -1.33686 -1.11005 1.02210 3.04694 2.03349 -2.11756 -0.09271 0.00728 -3.12697 -3.13619 0.01275 1.09836 -1.03423 -3.04490 -1.05199 3.09861 1.08794 -3.07669 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-0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00009 -0.00002 -0.00001 -0.00004 0.00004 0.00004 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00004 0.00008 0.00003 -0.00016 -0.00005 -0.00010 0.00050 0.00046 0.00047 0.00061 0.00057 0.00058 -0.00020 -0.00023 -0.00025 -0.00023 -0.00026 -0.00029 -0.00022 -0.00025 -0.00028 -0.00028 -0.00032 -0.00031 -0.00024 -0.00029 -0.00028 -0.00026 -0.00030 -0.00029 -0.00035 -0.00037 -0.00037 -0.00030 -0.00032 -0.00032 -0.00038 -0.00040 -0.00041 0.00004 0.00004 0.00005 0.00002 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00054 0.00051 0.00060 0.00057 0.00055 0.00052 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00004 2.83189 2.78827 1.94454 2.97103 2.94158 2.92326 2.87868 2.69705 2.67558 2.87508 2.09284 2.09026 2.94132 2.09095 2.09925 2.87823 2.67647 2.92418 2.09426 2.09503 2.94135 2.09956 2.09109 2.92399 2.09939 2.09539 2.09514 2.09418 2.68171 2.67846 2.07567 2.66841 2.07370 2.07250 2.09015 2.08651 2.09196 2.08768 2.08368 2.09422 2.08836 2.10946 2.08724 2.07878 1.92060 1.94491 1.87166 1.97124 1.84948 1.93555 1.92715 1.90681 2.11714 2.08775 2.07829 2.03026 1.88272 1.85156 1.89858 1.92628 1.86749 1.99805 1.89635 1.92299 1.89810 1.88673 1.85631 2.12337 2.06694 2.09287 1.99846 1.90424 1.89062 1.91827 1.88570 1.86141 2.00110 1.92276 1.89423 1.88634 1.89842 1.85543 2.01722 1.89440 1.89778 1.89470 1.89828 1.85481 1.99756 1.89031 1.90411 1.88632 1.91899 1.86147 2.11678 2.11689 2.04937 2.14261 2.06914 2.07143 2.12461 2.07482 2.08373 2.10441 2.08679 2.09193 1.94792 1.93622 1.92393 1.87972 1.88642 1.88759 1.92510 1.93919 1.92708 1.90060 1.88785 1.88269 1.89481 2.01306 1.92711 1.87923 1.86526 1.87845 1.18230 -0.95530 -3.04226 -2.82472 1.32087 -0.76609 3.10887 0.99897 -1.13488 0.84363 -1.26627 2.88307 3.06044 -1.08512 0.91108 -1.06311 1.07450 3.07070 1.05307 -3.09250 -1.09630 1.07434 -3.11251 -1.02215 -1.02712 1.06921 -3.12361 3.12795 -1.05890 1.03146 -0.99922 -3.10861 1.08638 1.02208 -1.08731 3.10767 -3.12794 1.04586 -1.04235 1.10808 -3.04981 -1.02256 -2.02983 0.09546 2.12271 0.00252 -3.14099 3.14045 -0.00306 3.12804 -0.01881 -0.00995 3.12638 1.57905 -1.58084 -0.55024 2.57306 -2.59412 0.52917 -1.38178 0.77607 2.79598 2.77706 -1.34826 0.67164 0.76850 2.92636 -1.33692 -1.11005 1.02209 3.04693 2.03348 -2.11756 -0.09272 0.00728 -3.12697 -3.13619 0.01274 1.09837 -1.03421 -3.04489 -1.05196 3.09865 1.08797 -3.07667 1.07393 -0.93674 1.37184 -2.80594 -0.78622 -0.77995 1.32545 -2.93801 -2.78743 -0.68203 1.33770 -1.09185 3.08373 1.05822 1.04057 -1.06703 -3.09255 3.05168 0.94407 -1.08145 -3.14098 0.00588 0.01823 -3.11810 -3.13766 -0.00640 -0.01369 3.11758 0.00131 -3.12992 3.13553 0.00430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001357 0.000341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.855454e-09 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 2 17 39 4 15 16 5 6 12 11 18 19 7 20 21 8 13 9 22 23 10 24 25 10 26 27 28 29 12 14 30 14 31 32 33 34 35 36 37 38 40 41 42 1.4986 1.4755 1.029 1.5722 1.5566 1.5469 1.5233 1.4272 1.4159 1.5214 1.1075 1.1061 1.5565 1.1065 1.1109 1.5231 1.4163 1.5474 1.1082 1.1086 1.5565 1.111 1.1066 1.5473 1.1109 1.1088 1.1087 1.1082 1.4191 1.4174 1.0984 1.4121 1.0974 1.0967 1.1061 1.1041 1.107 1.1048 1.1026 1.1082 1.1051 1.1163 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 17 1 1 1 4 4 15 5 5 6 2 2 2 11 11 18 3 3 3 7 7 20 3 3 8 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 4 4 12 3 3 11 6 6 14 11 11 13 2 2 2 33 33 34 2 2 2 36 36 37 1 1 1 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 39 39 4 15 16 15 16 16 6 12 12 11 18 19 18 19 19 7 20 21 20 21 21 8 13 13 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 14 14 11 30 30 14 31 31 13 32 32 33 34 35 34 35 35 36 37 38 37 38 38 40 41 42 41 42 42 119.104 110.0444 111.4393 107.2364 112.9431 105.9684 110.9056 110.4149 109.2499 121.3036 119.6187 119.0773 116.3246 107.8751 106.0886 108.7805 110.3644 106.9984 114.4809 108.6527 110.1789 108.7522 108.1021 106.3586 121.6604 118.4271 119.9125 114.5044 109.1052 108.324 109.9087 108.0423 106.6505 114.6549 110.1661 108.5314 108.0791 108.7711 106.3081 115.5782 108.5412 108.7344 108.558 108.7636 106.2724 114.4518 108.3059 109.098 108.078 109.9504 106.6541 121.2841 121.2866 117.4214 122.7616 118.5528 118.6849 121.7309 118.8783 119.3894 120.5738 119.564 119.8595 111.6091 110.9377 110.2277 107.7009 108.0843 108.1532 110.2975 111.1055 110.4137 108.8975 108.1682 107.8706 108.564 115.3396 110.4176 107.6709 106.8719 107.6263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 17 17 17 39 39 39 2 2 2 39 39 39 1 1 1 15 15 15 16 16 16 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 15 15 15 6 6 6 12 12 12 5 5 12 12 5 5 6 6 2 2 18 18 19 19 3 3 3 20 20 20 21 21 21 3 3 3 13 13 13 3 3 8 8 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 14 14 4 4 12 12 6 6 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 2 2 2 2 2 2 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 12 12 12 12 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 4 15 16 4 15 16 40 41 42 40 41 42 11 18 19 11 18 19 11 18 19 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 20 21 7 20 21 8 13 8 13 11 30 11 30 12 14 12 14 12 14 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 14 31 14 31 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 3 30 3 30 13 32 13 32 11 32 11 67.7426 -54.7392 -174.3105 -161.8352 75.683 -43.8883 178.0966 57.2106 -65.0505 48.3016 -72.5845 165.1544 175.3618 -62.16 52.2154 -60.8989 61.5793 175.9547 60.349 -177.1727 -62.7974 61.5712 -178.3154 -58.547 -58.8356 61.2778 -178.9538 179.2332 -60.6534 59.115 -57.2311 -178.0888 62.2662 58.5775 -62.2802 178.0748 -179.196 59.9462 -59.6988 63.4861 -174.7436 -58.5914 -116.3021 5.4681 121.6204 0.1445 -179.9649 179.9339 -0.1755 179.2231 -1.0787 -0.5698 179.1283 90.4421 -90.6045 -31.5606 147.3928 -148.6638 30.2896 -79.1679 44.4693 160.2005 159.1163 -77.2465 38.4847 44.0351 167.6723 -76.5965 -63.6009 58.562 174.5769 116.5101 -121.327 -5.3121 0.4169 -179.162 -179.6906 0.7306 62.9311 -59.2569 -174.46 -60.2747 177.5373 62.3341 -176.2815 61.5305 -53.6726 78.6012 -160.769 -45.0473 -44.6878 75.9421 -168.3362 -159.7073 -39.0774 76.6443 -62.5587 176.6853 60.6317 59.6204 -61.1357 -177.1893 174.848 54.092 -61.9616 -179.9633 0.3389 1.0443 -178.6535 -179.7772 -0.3669 -0.7848 178.6255 0.0762 -179.3324 179.653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:15,16,17,9,10,7,8,5,14,13,12,4,11,6,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,13.3,14.3,15.3/rA:42NCC3CCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6;s7;s8s9;s4;s3s11;s6;s11s13;s2;s2;s1;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.473427 0.000000 5.994548 4.685336 0.000000 2.461872 1.560507 3.799251 0.000000 7.040275 5.799951 1.508713 5.009558 0.000000 6.569954 5.197338 1.407228 4.300523 2.548044 0.000000 7.807845 6.486637 2.534405 5.987177 1.528393 3.169564 0.000000 8.059810 6.664419 2.548108 5.808772 2.996168 1.508836 3.170086 0.000000 8.902824 7.507497 3.272968 6.940286 2.561375 3.272984 1.527590 2.561326 0.000000 8.613193 7.164631 3.169446 6.578207 3.170032 2.534293 2.574450 1.528266 1.527650 0.000000 3.839512 2.602294 2.436231 1.491483 3.804548 2.809048 4.767966 4.317321 5.568394 5.129318 0.000000 4.655694 3.433106 1.405660 2.500139 2.512044 2.426065 3.580937 3.825675 4.571169 4.469361 1.394317 0.000000 5.995879 4.666627 2.426058 3.777200 3.825576 1.405649 4.469543 2.512184 4.571248 3.580913 2.409392 2.778447 0.000000 4.677794 3.430625 2.809111 2.496848 4.317260 2.436254 5.129513 3.804700 5.568456 4.767891 1.389719 2.409472 1.394306 0.000000 2.421327 1.534896 4.515160 2.566404 5.317401 5.284057 5.778897 6.657205 6.958707 6.868667 3.132115 3.365776 5.119179 4.153485 0.000000 2.420751 1.534687 5.206073 2.566269 6.463566 5.351001 6.951894 6.710979 7.748632 7.150277 3.168042 4.209530 4.554363 3.398214 2.511350 0.000000 1.450756 2.400381 6.139924 2.859328 6.972981 6.955835 7.864265 8.448321 9.099690 9.021784 4.235767 4.739872 6.600246 5.337960 2.818403 3.727605 0.000000 2.711566 2.212575 3.940462 1.095615 4.925332 4.702615 6.046888 6.187535 7.131767 6.972423 2.066379 2.565630 4.425872 3.282570 2.846541 3.521163 2.508970 0.000000 2.681990 2.184279 4.506313 1.099901 5.810058 4.771430 6.854357 6.244633 7.683440 7.174992 2.118570 3.329965 3.993105 2.630085 3.505365 2.803765 3.208822 1.737102 0.000000 6.736662 5.632386 2.137881 4.902723 1.097531 3.434529 2.137319 4.072900 3.454613 4.217377 3.953290 2.560179 4.562942 4.771197 5.004309 6.517122 6.469373 4.613909 5.786288 0.000000 7.826846 6.629458 2.141768 5.658550 1.096849 2.853287 2.179421 2.961398 2.720050 3.354330 4.423534 3.216331 4.166708 4.803922 6.279597 7.306167 7.698331 5.504752 6.340311 1.748378 0.000000 7.249635 5.906197 2.692082 5.652171 2.174262 3.311653 1.097054 3.556297 2.164599 2.829903 4.528289 3.473463 4.405707 4.917269 5.081384 6.269551 7.416873 5.824114 6.576271 2.590967 3.082940 0.000000 8.420458 7.178378 3.435161 6.726559 2.138775 4.216455 1.097441 4.159591 2.129319 3.484406 5.618193 4.334174 5.530731 6.121149 6.318089 7.765123 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2.545821 1.792236 1.787141 0.000000 1.029001 2.088443 6.847580 3.363994 7.921186 7.348218 8.582119 8.816667 9.650035 9.315013 4.655831 5.557864 6.683966 5.371152 2.888954 2.501606 2.084654 3.697326 3.453028 7.655679 8.799853 7.900040 9.202259 9.476575 9.175381 10.402416 10.257749 10.312262 8.721611 5.465121 7.372892 5.137582 3.343611 3.852157 2.745547 2.738180 3.560123 2.328108 0.000000 2.106299 3.476761 7.667808 4.061544 8.568346 8.407893 9.482494 9.925700 10.709521 10.573820 5.555860 6.256872 7.891536 6.540888 4.078901 4.527637 1.105099 3.754232 4.064449 8.068992 9.321817 8.979482 9.954708 10.373256 10.392227 11.302533 11.414380 11.628019 10.167543 5.865575 8.694257 6.412280 3.858514 5.145174 4.188256 4.627820 5.515073 4.624225 2.352651 0.000000 2.198392 2.914664 6.602762 3.594064 7.295025 7.539778 8.098944 9.011383 9.429350 9.485181 4.873538 5.227930 7.289531 6.079900 2.839144 4.260726 1.116279 3.128982 4.080898 6.691930 8.122501 7.572668 8.460009 9.437732 9.624380 10.039381 10.066338 10.573605 9.091195 4.640034 8.218072 6.239233 2.302388 3.881456 3.003332 4.756596 5.036692 4.376036 2.604347 1.793387 0.000000 2.129340 2.889468 6.231248 2.829362 7.096050 7.044612 8.166778 8.552219 9.387295 9.303350 4.247436 4.821133 6.651193 5.365822 3.518643 4.263891 1.104526 2.196701 2.964004 6.585463 7.754733 7.813864 8.641190 8.884371 9.072322 9.875173 10.177814 10.364206 9.038498 4.391852 7.530208 5.419838 3.108511 4.408609 4.082958 4.419561 5.039123 4.741039 2.984862 1.774752 1.792416 0.000000 1.0123521 0.2166011 0.2003624 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= 217 217 217 217 217 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10500 LenP2D= 33868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -678.064749551258 -678.198425207407 -0.133675656149 -678.478339657011 -0.279914449604 -678.480268555293 -0.001928898281 -678.484197439819 -0.003928884526 -678.484381285832 -0.000183846013 -678.484426849666 -0.000045563834 -678.484428355605 -0.000001505939 -678.484628799815 -0.000200444209 -678.484629107272 -0.000000307458 -678.484629060470 0.000000046802 -678.484629325283 -0.000000264812 -678.484629327650 -0.000000002367 -678.484629327946 -0.000000000296 -678.484629327992 -0.000000000046 -678.484629327989 0.000000000003 -678.484629328 16 6.758459021378e+02 -4.050535034123e+03 1.458416313752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38070074e-01 5.46594261e-01 2.96900801e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000667069 -0.010295248 -0.016785712 -0.001995412 -0.001393188 0.006541938 0.003280984 0.009368135 -0.005066795 0.006002461 -0.003138991 -0.005548944 0.008946814 0.000462056 -0.000271309 -0.006165029 -0.010482361 -0.000088136 -0.009417061 0.005384787 -0.002581792 0.006082927 -0.006614201 0.001586963 -0.000202945 0.002198341 0.008496881 -0.011150190 0.001820234 -0.001416427 0.014736108 0.002984174 0.005499857 -0.010020482 0.002070341 0.000231866 -0.002840758 -0.002843272 0.001540250 -0.004251855 -0.012668073 0.003404871 -0.023922120 0.001919237 0.010023574 -0.005472992 -0.003676467 -0.000476683 0.037122358 0.007120046 -0.012973193 0.006469341 0.007895832 -0.000018869 0.006264502 -0.004345136 0.002880917 0.004975612 0.003298162 -0.002779050 -0.008821941 -0.000491772 -0.003635639 0.005387737 -0.000821732 0.003956861 -0.001569244 0.007812682 0.000311182 -0.006847684 0.004510829 -0.004966341 0.001116168 -0.006272688 -0.000477746 -0.004067394 -0.000036835 -0.006658072 -0.004946103 0.003406903 0.005484122 -0.006255053 -0.003755180 0.003190095 0.005071801 -0.001480336 0.004105621 0.001923646 0.005276123 -0.001815035 -0.004961618 -0.004780968 0.000971180 0.005744846 -0.003773468 -0.000022962 0.000338746 0.003660572 -0.004101532 -0.006335595 0.000221806 0.002351214 0.006357346 0.000809063 0.003017545 0.003040604 -0.003697176 -0.003399634 -0.006087196 -0.000533221 0.000978429 0.005052637 0.003251969 0.004268924 0.005395322 -0.002166680 0.008334959 0.008080372 0.001950938 -0.002413321 -0.009377066 0.010525506 0.000700448 -0.006015530 -0.002680743 -0.002380508 0.037122358 0.006761043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -678.504999305254 -678.505012697242 -0.000013391989 -678.505012688257 0.000000008985 -678.505012753989 -0.000000065733 -678.505012755634 -0.000000001644 -678.505012756661 -0.000000001027 -678.505012756723 -0.000000000062 -678.505012756726 -0.000000000003 -678.505012757 8 6.747532250646e+02 -4.008092419017e+03 1.437901963391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.968707 -9.931546 -9.903515 -9.900026 -9.899683 -9.898582 -9.891076 -9.890857 -9.890693 -9.889550 -9.888415 -9.888409 -9.888023 -9.887518 -9.883818 -9.873216 -9.872340 -0.812540 -0.773984 -0.730591 -0.703090 -0.692721 -0.673459 -0.651090 -0.616577 -0.611593 -0.586170 -0.582806 -0.559815 -0.530964 -0.499237 -0.496808 -0.472926 -0.431752 -0.427602 -0.417794 -0.406796 -0.393547 -0.390240 -0.380440 -0.375669 -0.374490 -0.371341 -0.357400 -0.349822 -0.344692 -0.338259 -0.336526 -0.325596 -0.321844 -0.311158 -0.309071 -0.303230 -0.298318 -0.288090 -0.277550 -0.277152 -0.275141 -0.272573 -0.267154 -0.264175 -0.208792 -0.195746 -0.156775 -0.025133 -0.024381 0.072395 0.084020 0.091368 0.095457 0.103220 0.104868 0.113186 0.120992 0.123868 0.125393 0.126304 0.130854 0.136315 0.138223 0.139356 0.144552 0.154653 0.158492 0.161827 0.164632 0.166401 0.171862 0.175291 0.181765 0.182383 0.188438 0.196094 0.199432 0.205033 0.210748 0.213642 0.216837 0.219131 0.228091 0.237275 0.246137 0.248900 0.253015 0.266181 0.277526 0.279192 0.284726 0.289662 0.292100 0.297202 0.304565 0.315583 0.326267 0.332453 0.337708 0.347087 0.353317 0.356335 0.361002 0.368341 0.370464 0.374132 0.378502 0.386038 0.393090 0.396913 0.402363 0.413223 0.422264 0.426224 0.429144 0.439467 0.443197 0.451546 0.457940 0.475118 0.483715 0.498788 0.503490 0.508815 0.522908 0.541552 0.549591 0.566984 0.572509 0.592320 0.600201 0.602890 0.625723 0.653588 0.656955 0.668610 0.677634 0.690443 0.725895 0.752822 0.766822 0.784037 0.835972 0.851718 0.866364 0.876176 0.895520 0.916367 0.940908 0.955871 0.961307 0.976789 0.987928 1.000099 1.005303 1.009802 1.025774 1.043447 1.062955 1.064620 1.080543 1.089151 1.092927 1.101481 1.108699 1.123403 1.130891 1.145360 1.146909 1.161369 1.184659 1.201204 1.217800 1.226526 1.247587 1.263714 1.290138 1.317187 1.321120 1.344655 1.377650 1.429477 1.440123 1.459769 1.487758 1.526021 22.356924 22.506917 22.524664 22.576350 22.590549 22.610919 22.621608 22.650728 22.663798 22.668830 22.681326 22.698143 22.708553 22.724834 22.755879 22.829651 31.531512 22.049292 15.962451 15.958530 15.955306 15.954368 15.954506 15.954246 15.956765 15.956995 15.954422 15.953224 15.958480 15.958640 15.958447 15.955860 15.955719 15.956133 1.686824 1.450216 1.382334 1.460593 1.446197 1.522645 1.521852 1.413605 1.332050 1.460159 1.498500 1.458983 1.378007 1.256982 1.435906 1.364896 1.061681 1.069714 1.177707 1.130819 1.182593 1.032758 1.141765 1.068111 1.103232 0.997128 1.039093 1.162590 1.168435 1.212654 1.095159 1.231309 1.109550 1.115303 1.201011 1.126430 1.301111 1.245532 1.321197 1.216519 1.394929 1.261196 1.264905 1.388740 1.171470 1.273139 1.687702 1.455339 1.398836 1.127845 1.212662 1.116186 1.237017 1.247573 1.053454 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-0.12744 -0.00447 0.19995 0.25069 0.14332 -0.05120 0.24576 -0.15265 0.00029 -0.09344 -0.00989 0.37493 -0.18777 0.16425 -0.07330 -0.08934 -0.06195 0.00047 -0.04832 0.20566 -0.04191 0.07365 -0.19206 0.04155 -0.09695 0.03710 0.46018 -0.05731 -0.01636 -0.33438 0.34261 -0.24723 -0.00099 -0.75370 -0.79041 -1.07699 0.70995 -0.24702 0.28951 -0.19839 0.05352 -0.03654 0.07378 -0.50093 0.77929 0.27001 -0.82662 -1.09998 -0.01672 0.93199 0.14544 -0.66018 -0.24065 0.10470 0.06810 -0.49616 0.21519 0.03867 0.23738 1.21476 0.54036 0.55405 -0.21753 -0.22710 0.23566 -0.25706 0.21713 0.29838 -0.13112 0.11840 0.16054 -0.00603 0.00548 -0.04130 -0.04974 -0.05589 -0.11619 -0.14159 0.02317 0.01052 -0.02908 0.03880 -0.01738 0.00848 0.00529 0.00174 -0.01532 -0.02185 -0.00960 0.02604 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15936 0.83101 0.82948 0.77624 0.90833 1.13669 0.99498 0.14709 0.38009 0.16642 1.17450 0.81404 0.73702 0.46670 0.77725 0.86946 0.86215 -0.03263 -0.02405 0.03601 1.17440 0.81381 0.75282 0.42967 0.91560 0.89683 0.76820 -0.11944 -0.17324 0.18459 1.17427 0.81407 0.72058 0.70149 0.86737 0.92936 0.87713 0.10183 0.29918 0.14850 1.17426 0.81415 0.72047 0.69159 0.90655 0.88709 0.88047 0.17608 0.18295 0.14972 1.17439 0.81386 0.75304 0.42874 0.89960 0.90832 0.77409 -0.10761 -0.19670 0.18513 1.17432 0.81424 0.72530 0.62326 0.87836 0.89434 0.87420 0.10157 0.16399 0.13665 1.17426 0.81415 0.72061 0.68640 0.87181 0.91512 0.88643 0.13140 0.20710 0.16226 1.17433 0.81426 0.72583 0.61921 0.87480 0.86029 0.91196 0.15000 0.07221 0.18211 1.17432 0.81424 0.72532 0.62322 0.90871 0.86334 0.87490 0.16349 0.07520 0.16222 1.17440 0.81395 0.75379 0.40179 0.90376 0.90885 0.76633 -0.15763 -0.26615 0.17997 1.17437 0.81387 0.74731 0.59023 0.92003 0.91846 0.78099 0.15038 0.27057 0.27564 1.17439 0.81399 0.75037 0.55696 0.92123 0.92249 0.77051 0.10881 0.17994 0.26860 1.17438 0.81401 0.74995 0.56211 0.92442 0.91762 0.77366 0.12055 0.14235 0.24646 1.17426 0.81427 0.72337 0.70511 0.91958 0.88223 0.90401 0.23049 0.16591 0.21613 1.17425 0.81423 0.72449 0.70803 0.92752 0.89309 0.88830 0.25509 0.17763 0.18462 1.17427 0.81443 0.73133 0.69477 0.92542 0.86862 0.88573 0.22177 0.16070 0.17395 0.51530 0.27586 0.51078 0.25751 0.51626 0.27249 0.51083 0.28986 0.51296 0.27918 0.51532 0.28563 0.51082 0.29017 0.51594 0.27498 0.51343 0.30184 0.51490 0.28245 0.51528 0.28631 0.51294 0.27803 0.51768 0.24607 0.51760 0.25366 0.51690 0.24761 0.51212 0.27959 0.51098 0.24622 0.51060 0.28536 0.50960 0.26320 0.51077 0.25063 0.51115 0.29014 0.50695 0.24031 0.51277 0.26956 0.51247 0.29219 0.51514 0.25520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.329715 0.319549 0.356766 -0.633779 -0.583341 0.367158 -0.386229 -0.569550 -0.385004 -0.384957 0.520935 -0.641851 -0.467292 -0.425525 -0.735366 -0.747265 -0.650990 0.208837 0.231707 0.211249 0.199304 0.207864 0.199054 0.199012 0.209078 0.184730 0.202649 0.198409 0.209030 0.236243 0.228743 0.235490 0.208298 0.242803 0.204035 0.227201 0.238604 0.198708 0.252737 0.217670 0.195337 0.229665 0.00000 -1.67287169e-01 4.47227364e-01 3.21740472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4252 1.1367 0.8178 1.4635 -97.3963 -102.4122 -106.8129 3.9552 2.4869 -2.3457 4.8108 -0.2051 -4.6058 3.9552 2.4869 -2.3457 -8.1101 -26.8665 -5.3020 -8.4386 15.1124 11.1648 3.6096 0.4171 -4.8634 -1.2601 -5908.4663 -1089.9227 -596.3392 91.1827 129.0937 -45.2596 -6.2654 42.9863 5.5210 -1208.0192 -1080.2518 -300.3195 -12.6317 3.4602 -13.3028 0 -678.5050128 4.049E-9 4.792E-6 3.5767418,-0.1524575,-3.4242843,2.9406039,1.8489429,-1.7440058 C01 [X(C16H25N1)] -0.1672872 0.4472274 0.3217405 @ -0.000001335 0.000006266 -0.000001944 0.000013148 -0.000011747 0.000008008 -0.000000236 -0.000003177 0.000002278 -0.000019750 -0.000001079 -0.000011475 -0.000001578 -0.000001929 -0.000004945 0.000000629 0.000000456 0.000003717 0.000001537 0.000003294 -0.000002342 -0.000002414 -0.000001824 0.000004485 -0.000001695 0.000001145 0.000000409 -0.000000115 0.000002086 0.000003892 0.000010022 -0.000001050 0.000002673 -0.000001687 -0.000003098 -0.000004226 -0.000000646 -0.000001499 0.000005532 -0.000001871 -0.000002171 0.000009367 0.000003054 -0.000004386 -0.000010253 0.000000714 0.000009102 -0.000007427 -0.000000017 -0.000010176 -0.000002408 -0.000001364 -0.000000720 0.000001171 0.000002452 -0.000003877 0.000001353 0.000000328 -0.000003416 -0.000005973 -0.000002128 -0.000005155 -0.000001611 0.000001244 0.000002589 -0.000003189 -0.000000314 0.000002008 -0.000005470 -0.000000709 -0.000002792 0.000004974 0.000000232 -0.000001666 0.000008183 -0.000000069 -0.000000542 -0.000000762 -0.000000086 0.000004476 0.000000411 -0.000001238 0.000002931 0.000006772 0.000001715 0.000005001 0.000003812 0.000000338 -0.000002527 -0.000003740 -0.000000215 -0.000000761 0.000009796 -0.000000447 -0.000001747 0.000007020 0.000001603 0.000002353 -0.000009498 -0.000003638 0.000004408 -0.000002059 -0.000001221 0.000008052 -0.000002624 -0.000000304 0.000002567 0.000007372 0.000000114 0.000003577 0.000005191 0.000004347 0.000004664 0.000002292 -0.000001386 0.000007006 -0.000001127 0.000004120 -0.000003947 -0.000010022 0.000000558 0.000002443 -0.000006156 -0.000001691 -0.000005138 -0.000001455 206.1778999999999 AuxInfo=1/0/N:15,16,17,9,10,7,8,5,14,13,12,4,11,6,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,13.3,14.3,15.3/rA:42NCC3CCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6;s7;s8s9;s4;s3s11;s6;s11s13;s2;s2;s1;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000038924 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:15,16,17,9,10,7,8,5,14,13,12,4,11,6,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,13.3,14.3,15.3/rA:42NCC3CCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6;s7;s8s9;s4;s3s11;s6;s11s13;s2;s2;s1;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17714.inp" -scrdir="/scratch/" chk=000038924-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000038924 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000033 0.070415 0.026738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.520864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.9322175599 220 508 220 64 64 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:15,16,17,9,10,7,8,5,14,13,12,4,11,6,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,13.3,14.3,15.3/rA:42NCC3CCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6;s7;s8s9;s4;s3s11;s6;s11s13;s2;s2;s1;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498565 0.000000 6.119210 4.761957 0.000000 2.472572 1.572160 3.880334 0.000000 7.198286 5.883205 1.523326 5.100227 0.000000 6.679469 5.290664 1.427221 4.399345 2.572297 0.000000 7.996550 6.599474 2.590014 6.110744 1.556470 3.227794 0.000000 8.181590 6.769505 2.576570 5.922101 3.018148 1.523086 3.211011 0.000000 9.086257 7.633373 3.343219 7.081896 2.610549 3.339371 1.547405 2.609708 0.000000 8.784451 7.305476 3.237883 6.728510 3.215601 2.592354 2.618406 1.556488 1.547303 0.000000 3.878115 2.628293 2.488581 1.521442 3.868094 2.877935 4.866412 4.400663 5.683890 5.249770 0.000000 4.775026 3.495424 1.415850 2.563388 2.541073 2.450653 3.645889 3.862123 4.648149 4.546927 1.419096 0.000000 6.059153 4.746250 2.442841 3.858733 3.854456 1.416324 4.535575 2.545041 4.647067 3.653112 2.457415 2.789550 0.000000 4.715583 3.495570 2.838913 2.561934 4.361752 2.470533 5.211390 3.856677 5.660694 4.859512 1.417373 2.423921 1.412059 0.000000 2.547052 1.556635 4.564871 2.577076 5.365759 5.358841 5.859081 6.741178 7.054544 6.989812 3.146143 3.401542 5.187811 4.211573 0.000000 2.431909 1.546930 5.192580 2.561510 6.456899 5.347764 6.969306 6.717701 7.770712 7.186691 3.125634 4.189962 4.546974 3.384529 2.530591 0.000000 1.475478 2.563918 6.589213 3.105451 7.470722 7.374426 8.378079 8.885547 9.611030 9.506140 4.554930 5.179730 6.939134 5.630239 3.090741 3.829981 0.000000 2.702193 2.183358 4.083110 1.107479 5.075343 4.865151 6.216109 6.366080 7.327881 7.177697 2.150866 2.690883 4.564682 3.396988 2.802741 3.503712 2.760127 0.000000 2.590208 2.158475 4.617627 1.106116 5.935443 4.897826 7.003240 6.389660 7.852605 7.347125 2.170147 3.417798 4.098234 2.712146 3.500346 2.769610 3.317690 1.779395 0.000000 6.908897 5.710629 2.150116 4.979196 1.106482 3.462679 2.180412 4.101776 3.515656 4.278448 4.004303 2.585690 4.591643 4.811779 5.048219 6.517670 6.980201 4.739679 5.895772 0.000000 8.018772 6.748165 2.173025 5.789032 1.110874 2.874244 2.175109 2.956860 2.725595 3.353776 4.521663 3.277284 4.202868 4.869838 6.358245 7.329315 8.241637 5.709226 6.515117 1.775028 0.000000 7.414619 5.995328 2.729720 5.750516 2.186308 3.358645 1.108237 3.594170 2.188737 2.883432 4.601521 3.517557 4.458737 4.981078 5.144416 6.264755 7.886716 5.956190 6.689918 2.623959 3.082094 0.000000 8.618598 7.285716 3.493982 6.844909 2.176392 4.283520 1.108642 4.215625 2.164765 3.541579 5.714997 4.400830 5.604294 6.207015 6.388794 7.783357 8.856097 6.813538 7.792333 2.364306 2.602039 1.778023 0.000000 8.762300 7.402244 2.879600 6.401993 2.960042 2.172774 3.355373 1.111038 2.728488 2.174944 4.907077 4.210088 3.278843 4.504313 7.360497 7.520455 9.328276 6.691620 6.859946 4.004348 2.491002 4.029278 4.189049 0.000000 8.575975 7.193562 3.463970 6.343851 4.100931 2.148384 4.273931 1.106552 3.516792 2.180726 4.850770 4.597633 2.589363 4.000230 7.344547 6.949501 9.394975 6.905990 6.654182 5.167649 4.001308 4.562784 5.284148 1.774631 0.000000 9.765638 8.348795 3.766102 7.634921 2.841382 3.763632 2.173007 2.843453 1.110949 2.173139 6.219680 5.125848 5.126635 6.195566 7.829786 8.581290 10.203240 7.787983 8.362019 3.710035 2.508863 3.094791 2.489532 2.514303 3.715778 0.000000 9.770379 8.306510 4.318494 7.912538 3.544992 4.315041 2.173966 3.544935 1.108826 2.174259 6.560093 5.541576 5.541528 6.539330 7.600266 8.370186 10.318792 8.182898 8.723341 4.313178 3.735866 2.524865 2.439462 3.739142 4.315758 1.775962 0.000000 9.803168 8.323917 4.292146 7.741209 4.217505 3.496785 3.542156 2.176213 2.165187 1.108698 6.248575 5.615501 4.411833 5.714973 8.050545 8.104013 10.569674 8.225296 8.296985 5.285536 4.182851 3.856410 4.321595 2.596859 2.367407 2.487572 2.443101 0.000000 8.291040 6.794966 3.375753 6.430234 3.605430 2.736703 2.886768 2.186199 2.189151 1.108193 5.024594 4.478951 3.528369 4.604599 6.446349 6.519004 9.119484 6.991302 7.067048 4.575740 4.033429 2.709922 3.856587 3.082793 2.619869 3.095108 2.523327 1.778074 0.000000 4.657581 3.538136 2.167425 2.757012 2.717677 3.440013 3.832979 4.740682 5.085588 5.274929 2.171785 1.098393 3.887842 3.419130 3.146721 4.551571 4.773321 2.484673 3.737203 2.292019 3.494777 3.704115 4.345654 4.966804 5.572844 5.521535 5.914655 6.367340 5.230714 0.000000 6.814086 5.554123 3.435820 4.732814 4.738538 2.170572 5.269630 2.729609 5.092632 3.846641 3.445858 3.886844 1.097356 2.172312 6.102941 5.117169 7.795376 5.514442 4.798208 5.570830 4.966356 5.213746 6.363046 3.504965 2.305468 5.533017 5.922969 4.365840 3.715563 4.985089 0.000000 4.565426 3.554029 3.935490 2.770338 5.458404 3.457338 6.276472 4.721684 6.662886 5.740697 2.178456 3.423734 2.176868 1.096720 4.585142 3.148180 5.627618 3.735632 2.516762 5.886944 5.943639 5.990810 7.283081 5.397567 4.664809 7.210278 7.508941 6.511461 5.412358 4.332502 2.496615 0.000000 2.846695 2.216886 4.689310 2.833146 5.279314 5.705814 5.895776 7.085579 7.231715 7.362913 3.485571 3.461785 5.707829 4.757882 1.106051 3.509154 2.829038 2.607292 3.807838 4.747919 6.227407 5.298172 6.277796 7.564282 7.793058 7.910954 7.807403 8.457170 6.946796 2.868281 6.705729 5.232277 0.000000 3.498695 2.206937 3.766123 2.841801 4.524489 4.535842 4.864746 5.829704 6.013047 5.955048 2.831872 2.828647 4.522265 3.788044 1.104121 2.788839 4.124364 3.193781 3.844670 4.333563 5.565532 4.094514 5.446422 6.491413 6.471149 6.835686 6.524858 7.010859 5.386886 2.732120 5.446124 4.344529 1.784671 0.000000 2.802814 2.200046 5.524048 3.540970 6.260528 6.255804 6.566035 7.577262 7.742352 7.682018 4.165491 4.449815 6.049138 5.095396 1.107015 2.766581 3.383062 3.805637 4.335620 5.942073 7.297319 5.735277 7.044587 8.264257 8.151526 8.591279 8.171278 8.712041 7.028641 4.195208 6.893051 5.360096 1.791364 1.790583 0.000000 2.649592 2.190698 5.703681 2.792126 7.079966 5.685740 7.706013 7.046976 8.407232 7.686305 3.443595 4.718375 4.665850 3.424973 3.499799 1.104757 4.088544 3.783956 2.544266 7.201077 7.854709 7.084327 8.577522 7.830082 7.140184 9.160449 9.070429 8.548703 7.067443 5.180530 5.083131 2.849424 4.370336 3.807830 3.781091 0.000000 3.412942 2.199358 4.528054 2.833899 5.806642 4.529919 6.185279 5.808664 6.859640 6.193964 2.816992 3.764110 3.760354 2.825593 2.782341 1.102630 4.716006 3.842457 3.185613 6.017210 6.681879 5.462517 7.063676 6.683764 6.015784 7.707330 7.427551 7.077523 5.477803 4.308398 4.292738 2.751692 3.808771 2.585231 3.118647 1.795922 0.000000 2.695219 2.194770 6.061255 3.531033 7.228019 6.252035 7.584943 7.562452 8.410417 7.869582 4.153740 5.085687 5.511615 4.436761 2.772083 1.108208 4.069897 4.351168 3.767031 7.243425 8.166993 6.770451 8.342808 8.413535 7.801562 9.291451 8.902915 8.768846 7.103193 5.339857 6.037926 4.193508 3.791642 3.136390 2.545820 1.792236 1.787141 0.000000 1.029001 2.088443 6.847580 3.363994 7.921186 7.348218 8.582120 8.816667 9.650035 9.315012 4.655831 5.557864 6.683966 5.371153 2.888955 2.501605 2.084654 3.697326 3.453028 7.655679 8.799853 7.900039 9.202259 9.476575 9.175381 10.402416 10.257749 10.312262 8.721611 5.465120 7.372892 5.137582 3.343611 3.852157 2.745547 2.738180 3.560123 2.328107 0.000000 2.106299 3.476760 7.667807 4.061543 8.568345 8.407893 9.482494 9.925700 10.709521 10.573819 5.555860 6.256871 7.891536 6.540888 4.078901 4.527636 1.105099 3.754231 4.064449 8.068992 9.321816 8.979481 9.954707 10.373256 10.392227 11.302532 11.414380 11.628019 10.167543 5.865574 8.694256 6.412280 3.858513 5.145174 4.188256 4.627820 5.515073 4.624225 2.352650 0.000000 2.198392 2.914664 6.602762 3.594064 7.295024 7.539778 8.098945 9.011384 9.429350 9.485180 4.873538 5.227930 7.289531 6.079901 2.839145 4.260726 1.116279 3.128982 4.080898 6.691930 8.122501 7.572668 8.460009 9.437733 9.624380 10.039382 10.066339 10.573605 9.091195 4.640034 8.218072 6.239234 2.302388 3.881456 3.003332 4.756596 5.036692 4.376036 2.604347 1.793386 0.000000 2.129341 2.889469 6.231248 2.829362 7.096050 7.044612 8.166778 8.552220 9.387296 9.303349 4.247436 4.821133 6.651193 5.365822 3.518643 4.263891 1.104526 2.196701 2.964004 6.585464 7.754733 7.813864 8.641189 8.884371 9.072323 9.875173 10.177814 10.364206 9.038498 4.391852 7.530208 5.419839 3.108512 4.408610 4.082958 4.419562 5.039123 4.741039 2.984863 1.774752 1.792416 0.000000 C16H25N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:15,16,17,9,10,7,8,5,14,13,12,4,11,6,3,2,1/E:(1,2)/CRV:9.3,10.3,11.3,13.3,14.3,15.3/rA:42NCC3CCC3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s5;s6;s7;s8s9;s4;s3s11;s6;s11s13;s2;s2;s1;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0123521 0.2166011 0.2003624 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= 11628 NPrTT= 57723 LenC2= 10500 LenP2D= 33868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -678.118284000185 -678.242327821478 -0.124043821293 -678.499607944002 -0.257280122523 -678.500338690234 -0.000730746232 -678.504576440904 -0.004237750670 -678.504791056959 -0.000214616055 -678.504836557929 -0.000045500970 -678.504838128780 -0.000001570850 -678.504988244005 -0.000150115225 -678.504988424791 -0.000000180786 -678.504988498606 -0.000000073815 -678.504988701744 -0.000000203138 -678.504988704946 -0.000000003202 -678.504988705224 -0.000000000278 -678.504988705299 -0.000000000076 -678.504988705293 0.000000000007 -678.504988705 16 6.747533682326e+02 -4.008092681709e+03 1.437902107211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 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= 24310 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909185. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 3.05D+02 8.85D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 7.37D+01 1.78D+00. 126 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 1.09D-01 2.94D-02. 126 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.86D-05 3.31D-04. 54 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.90D-09 2.83D-06. 3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 1.00D-13 1.85D-08. 1 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 1.94D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 562 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.723 -0.350 170.798 5.274 6.069 130.234 359.520 -2.845 316.164 5.865 21.054 216.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3276.300S Fri May 5 20:53:22 2017 -13.96871 -9.93154 -9.90351 -9.90002 -9.89968 -9.89858 -9.89107 -9.89085 -9.89069 -9.88955 -9.88841 -9.88841 -9.88803 -9.88752 -9.88381 -9.87321 -9.87234 -0.81254 -0.77398 -0.73059 -0.70309 -0.69272 -0.67346 -0.65109 -0.61657 -0.61160 -0.58617 -0.58280 -0.55981 -0.53096 -0.49924 -0.49681 -0.47292 -0.43175 -0.42760 -0.41779 -0.40679 -0.39355 -0.39024 -0.38044 -0.37567 -0.37449 -0.37134 -0.35740 -0.34982 -0.34469 -0.33826 -0.33653 -0.32559 -0.32184 -0.31116 -0.30907 -0.30323 -0.29832 -0.28809 -0.27755 -0.27715 -0.27514 -0.27257 -0.26715 -0.26417 -0.20879 -0.19574 -0.15678 -0.02513 -0.02438 0.07240 0.08402 0.09137 0.09546 0.10322 0.10487 0.11319 0.12099 0.12387 0.12540 0.12630 0.13085 0.13631 0.13822 0.13935 0.14455 0.15465 0.15850 0.16183 0.16464 0.16640 0.17186 0.17529 0.18177 0.18238 0.18844 0.19610 0.19943 0.20503 0.21075 0.21364 0.21684 0.21913 0.22809 0.23728 0.24614 0.24890 0.25301 0.26618 0.27752 0.27919 0.28473 0.28966 0.29210 0.29720 0.30457 0.31559 0.32627 0.33245 0.33772 0.34709 0.35332 0.35634 0.36101 0.36834 0.37047 0.37413 0.37851 0.38604 0.39310 0.39692 0.40236 0.41323 0.42227 0.42623 0.42915 0.43946 0.44320 0.45155 0.45795 0.47512 0.48373 0.49880 0.50349 0.50882 0.52292 0.54156 0.54960 0.56698 0.57252 0.59232 0.60020 0.60290 0.62572 0.65359 0.65696 0.66861 0.67764 0.69044 0.72590 0.75285 0.76682 0.78404 0.83598 0.85172 0.86637 0.87618 0.89552 0.91637 0.94091 0.95588 0.96130 0.97679 0.98793 1.00010 1.00530 1.00980 1.02577 1.04345 1.06296 1.06462 1.08055 1.08915 1.09293 1.10148 1.10870 1.12340 1.13089 1.14536 1.14691 1.16137 1.18466 1.20120 1.21780 1.22653 1.24759 1.26371 1.29014 1.31719 1.32112 1.34466 1.37765 1.42948 1.44012 1.45977 1.48776 1.52602 22.35693 22.50692 22.52467 22.57635 22.59055 22.61092 22.62161 22.65073 22.66380 22.66883 22.68133 22.69815 22.70856 22.72484 22.75588 22.82966 31.53151 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.329717 0.319616 0.356744 -0.633659 -0.583172 0.367155 -0.386271 -0.569546 -0.385044 -0.384993 0.520955 -0.641863 -0.467301 -0.425561 -0.735442 -0.747265 -0.651030 0.208792 0.231673 0.211219 0.199257 0.207868 0.199051 0.199016 0.209076 0.184746 0.202666 0.198419 0.209044 0.236236 0.228741 0.235499 0.208307 0.242807 0.204046 0.227193 0.238608 0.198703 0.252738 0.217676 0.195344 0.229670 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 N C C C C C C C C C C C C C C C C -0.076979 0.319616 0.356744 -0.193195 -0.172696 0.367155 0.020648 -0.161454 0.002368 0.022469 0.520955 -0.405627 -0.238560 -0.190063 -0.080282 -0.082761 -0.008340 0.00000 1.64934875e-01 -4.40443018e-01 3.32231019e-01 2.34723453e+02 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