Gaussian 09 GINC-KIMIK2025 CBGUSER 000278295 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.18609999999984 0 1 AuxInfo=1/0/N:18,12,10,11,13,16,17,7,8,9,15,19,20,14,21,6,4,5,3,1,2/E:(6,7)(12,13)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:41O1O1N2N2NNCCC3CCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s10s11;s8;s3s7s9;s4s9s13;s8;s8;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9865.inp" -scrdir="/scratch/" chk=000278295.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278295 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 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 20 14 21 15 21 19 20 39 21 40 41 10 14 18 22 13 16 17 23 11 14 15 12 24 25 12 26 27 28 29 15 30 31 19 32 33 20 34 35 36 37 38 1.2124 1.2113 1.3597 1.3842 1.3614 1.3843 1.4208 1.4298 1.0314 1.3895 1.0106 1.0102 1.5393 1.52 1.5332 1.1236 1.5444 1.5368 1.5361 1.1213 1.5002 1.4167 1.4123 1.5309 1.1062 1.1076 1.5348 1.1091 1.1122 1.1079 1.1061 1.5072 1.1147 1.1086 1.5081 1.1127 1.1115 1.5047 1.1218 1.1107 1.0956 1.095 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 19 19 20 21 21 40 10 10 10 14 14 18 13 13 13 16 16 17 11 11 14 7 7 7 12 12 24 9 9 9 12 12 26 10 10 10 11 11 28 8 8 8 15 15 30 3 3 7 4 4 9 8 8 8 19 19 32 8 8 8 20 20 34 7 7 7 36 36 37 1 1 5 2 2 5 3 3 4 3 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 20 39 39 40 41 41 14 18 22 18 22 22 16 17 23 17 23 23 14 15 15 12 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 15 30 31 30 31 31 7 9 9 9 13 13 19 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 5 16 16 5 17 17 4 6 6 117.1466 116.9625 125.537 117.3624 117.0889 118.1026 118.0506 116.5021 111.0249 111.95 108.3774 109.2275 107.9916 108.1436 110.8691 111.3115 108.4232 110.14 107.9494 108.0272 121.3515 121.2556 117.3505 111.3331 109.7804 109.5281 110.2516 109.8796 105.923 113.2074 110.269 108.5875 108.998 109.3466 106.1895 110.9852 109.7649 110.2001 109.912 109.8198 106.0401 111.0361 110.1017 110.9147 109.6738 110.3133 104.6129 114.8433 121.9045 123.2521 122.1258 114.8123 123.0618 113.3485 110.1548 111.022 108.2985 108.9404 104.6817 114.8297 109.6842 110.7539 107.857 108.5677 104.6152 111.8888 111.216 110.8303 107.7599 107.4298 107.5156 118.9273 124.6689 116.3852 117.6685 125.0311 117.2911 124.4566 117.8341 117.6446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 21 21 14 14 21 21 15 15 20 20 39 39 19 19 39 39 40 40 41 41 14 14 14 18 18 18 22 22 22 10 10 18 18 22 22 10 10 10 14 14 14 22 22 22 16 16 16 17 17 17 23 23 23 13 13 13 17 17 17 23 23 23 13 13 13 16 16 16 23 23 23 14 14 14 15 15 15 11 11 15 15 11 11 14 14 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 8 8 30 30 31 31 8 8 32 32 33 33 8 8 34 34 35 35 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 14 14 21 21 15 15 21 21 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 7 9 4 6 9 13 3 6 1 16 1 16 2 17 2 17 3 4 3 4 12 24 25 12 24 25 12 24 25 3 9 3 9 3 9 36 37 38 36 37 38 36 37 38 15 30 31 15 30 31 15 30 31 19 32 33 19 32 33 19 32 33 20 34 35 20 34 35 20 34 35 12 26 27 12 26 27 3 7 3 7 4 13 4 13 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 4 9 4 9 4 9 1 5 1 5 1 5 2 5 2 5 2 5 -178.2933 1.742 -2.8377 174.1598 0.1417 -179.7358 1.9037 -175.099 -177.1672 4.3257 1.5461 -176.961 -177.6046 1.3432 3.679 -177.3731 165.7036 -17.091 16.6391 -166.1555 -46.7883 -169.1567 74.9375 75.5748 -46.7936 -162.6994 -165.2378 72.3938 -43.512 -162.4554 17.5088 73.6152 -106.4207 -43.7732 136.191 -61.6814 58.8887 178.4347 61.7011 -177.7288 -58.1829 178.9935 -60.4363 59.1096 -156.3186 82.023 -33.2838 80.7068 -40.9516 -156.2583 -37.9837 -159.6421 85.0512 -70.2564 168.229 52.7434 53.3927 -68.1219 176.3925 171.1217 49.6071 -65.8785 75.4276 -46.1983 -161.1684 -47.964 -169.5898 75.4401 -165.6448 72.7293 -42.2408 16.2199 138.6257 -105.4127 -166.2124 -43.8066 72.155 177.7485 -2.2132 0.0894 -179.8723 -178.7422 1.1252 -1.0807 178.7867 62.5552 -59.1421 -175.5692 -175.3486 62.9541 -53.473 -58.9662 179.3365 62.9094 -45.6153 75.996 -167.7126 -168.7258 -47.1145 69.1769 75.5903 -162.7985 -46.5071 -88.8306 91.2932 33.0776 -146.7987 147.7889 -32.0873 149.2217 -32.3671 -88.2289 90.1824 25.0813 -156.5074 -159.6076 21.5304 -36.9925 144.1455 75.8295 -103.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13861 NPrTT= 70626 LenC2= 12190 LenP2D= 38975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.64D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00318 0.00410 0.00498 0.00581 0.00608 0.00703 0.00914 0.01062 0.01086 0.01153 0.01190 0.01360 0.01522 0.01611 0.01832 0.01978 0.02152 0.02380 0.02840 0.02991 0.03529 0.03861 0.04111 0.04265 0.04421 0.04497 0.04516 0.04617 0.04788 0.04886 0.04943 0.05457 0.05492 0.05501 0.05511 0.05634 0.05849 0.06025 0.06128 0.07433 0.07963 0.08097 0.09221 0.09469 0.09479 0.09654 0.09757 0.09981 0.10498 0.12027 0.12851 0.14787 0.15012 0.15742 0.15971 0.16001 0.16002 0.16004 0.16030 0.16690 0.16941 0.19313 0.20951 0.21805 0.22916 0.23630 0.24872 0.24973 0.24998 0.25016 0.25041 0.25250 0.26101 0.27469 0.27898 0.28003 0.28149 0.28249 0.28385 0.29018 0.30005 0.30574 0.31259 0.31332 0.31594 0.31683 0.31895 0.32151 0.32219 0.32322 0.32369 0.32437 0.32507 0.32694 0.32835 0.32865 0.32993 0.33016 0.33020 0.33795 0.34197 0.34342 0.38331 0.39991 0.41583 0.42479 0.42848 0.45911 0.46620 0.47183 0.47641 0.48074 0.50602 0.53054 0.87332 0.99008 RFO step: Lambda=-4.95186318D-07. 1 2 3 0.00201582 0.00000218 0.00000000 0.00000323 0.00000302 0.00000302 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.37926 2.37718 2.58553 2.58721 2.58158 2.59759 2.66819 2.67740 1.94290 2.60110 1.92111 1.92013 2.92862 2.88232 2.93779 2.09302 2.95546 2.92797 2.92732 2.09291 2.88095 2.69495 2.69792 2.91796 2.09114 2.09558 2.92114 2.09268 2.09972 2.09293 2.09039 2.86825 2.08842 2.08790 2.88122 2.09623 2.08499 2.88037 2.08315 2.09548 2.08931 2.08925 2.08508 2.03984 2.03699 2.23123 2.02815 2.02376 2.07945 2.08049 2.12320 1.94997 1.96229 1.90707 1.92054 1.85421 1.86453 1.93938 1.96080 1.88342 1.91069 1.88364 1.88327 2.12291 2.13063 2.02908 1.94451 1.90680 1.91462 1.93005 1.90051 1.86565 1.96784 1.92613 1.90450 1.91255 1.90092 1.84783 1.92779 1.91436 1.92832 1.91601 1.91261 1.86370 1.96725 1.91146 1.89403 1.88606 1.92525 1.87778 2.00854 2.13246 2.14216 2.13430 2.01082 2.13796 1.97604 1.91630 1.95790 1.87174 1.87132 1.86516 1.99025 1.94318 1.92222 1.85836 1.87165 1.87271 1.94711 1.92377 1.92153 1.88695 1.88807 1.89512 2.10135 2.16737 2.01414 2.08974 2.16428 2.02907 2.19342 2.05112 2.03864 -3.13597 -0.00192 -0.01616 3.12993 0.00535 3.13128 0.01446 -3.13160 -3.13684 0.03105 0.01632 -3.09898 -3.08850 0.03873 0.04155 -3.11440 3.13287 -0.00463 0.00096 -3.13654 -0.80799 -2.94562 1.29777 1.36146 -0.77617 -2.81596 -2.85470 1.29085 -0.74894 -2.86784 0.28135 1.22270 -1.91130 -0.78952 2.35967 -1.01324 1.08328 -3.10966 1.17239 -3.01428 -0.92404 -3.10512 -1.00860 1.08164 -2.94858 1.23440 -0.81086 1.18721 -0.91300 -2.95826 -0.88672 -2.98693 1.25100 -1.23100 2.96100 0.88985 0.94493 -1.14625 3.06579 2.99045 0.89926 -1.17188 1.28787 -0.81528 -2.89041 -0.87556 -2.97871 1.22935 -2.92130 1.25873 -0.81639 0.29382 2.43890 -1.82078 -2.88537 -0.74029 1.28321 3.12530 -0.02442 0.01923 -3.13049 -3.12693 0.03146 -0.02103 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2.23159 2.02792 2.02362 2.07942 2.08045 2.12323 1.94997 1.96227 1.90710 1.92047 1.85422 1.86459 1.93978 1.96019 1.88354 1.91078 1.88369 1.88323 2.12290 2.13062 2.02909 1.94451 1.90672 1.91460 1.93004 1.90052 1.86577 1.96780 1.92605 1.90457 1.91268 1.90086 1.84782 1.92771 1.91440 1.92830 1.91601 1.91260 1.86379 1.96696 1.91138 1.89434 1.88583 1.92522 1.87811 2.00862 2.13241 2.14212 2.13432 2.01079 2.13792 1.97622 1.91632 1.95790 1.87150 1.87128 1.86522 1.98981 1.94328 1.92217 1.85851 1.87165 1.87299 1.94714 1.92377 1.92153 1.88693 1.88801 1.89516 2.10132 2.16746 2.01410 2.08968 2.16467 2.02870 2.19351 2.05107 2.03860 -3.13491 -0.00165 -0.01704 3.12978 0.00574 3.12899 0.01502 -3.13177 -3.13639 0.03085 0.01654 -3.09941 -3.08774 0.03667 0.04255 -3.11623 3.13033 -0.00651 0.00258 -3.13426 -0.80804 -2.94561 1.29770 1.36129 -0.77627 -2.81615 -2.85479 1.29083 -0.74905 -2.86838 0.28160 1.22223 -1.91097 -0.79002 2.35995 -1.01388 1.08264 -3.11025 1.17168 -3.01498 -0.92470 -3.10582 -1.00930 1.08099 -2.94934 1.23417 -0.81163 1.18648 -0.91320 -2.95899 -0.88711 -2.98679 1.25060 -1.23112 2.96105 0.88981 0.94438 -1.14664 3.06531 2.98992 0.89891 -1.17233 1.28644 -0.81667 -2.89218 -0.87714 -2.98025 1.22743 -2.92297 1.25710 -0.81840 0.29438 2.43954 -1.82016 -2.88508 -0.73992 1.28357 3.12561 -0.02496 0.01978 -3.13078 -3.12759 0.03368 -0.02194 3.13933 1.10017 -1.01396 -3.06400 -3.05892 1.11013 -0.93991 -1.01381 -3.12794 1.10520 -0.81401 1.29916 -2.94231 -2.96662 -0.85344 1.18827 1.30263 -2.86737 -0.82566 -1.54014 1.58306 0.57416 -2.58582 2.62276 -0.53721 2.63150 -0.53683 -1.53522 1.57963 0.46260 -2.70574 -2.75231 0.40729 -0.60241 2.55719 1.39829 -1.72529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000029 0.009453 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005152e-06 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 20 14 21 15 21 19 20 39 21 40 41 10 14 18 22 13 16 17 23 11 14 15 12 24 25 12 26 27 28 29 15 30 31 19 32 33 20 34 35 36 37 38 1.2591 1.2579 1.3682 1.3691 1.3661 1.3746 1.4119 1.4168 1.0281 1.3764 1.0166 1.0161 1.5498 1.5253 1.5546 1.1076 1.564 1.5494 1.5491 1.1075 1.5245 1.4261 1.4277 1.5441 1.1066 1.1089 1.5458 1.1074 1.1111 1.1075 1.1062 1.5178 1.1051 1.1049 1.5247 1.1093 1.1033 1.5242 1.1024 1.1089 1.1056 1.1056 1.1034 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 15 19 19 20 21 21 40 10 10 10 14 14 18 13 13 13 16 16 17 11 11 14 7 7 7 12 12 24 9 9 9 12 12 26 10 10 10 11 11 28 8 8 8 15 15 30 3 3 7 4 4 9 8 8 8 19 19 32 8 8 8 20 20 34 7 7 7 36 36 37 1 1 5 2 2 5 3 3 4 3 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 20 39 39 40 41 41 14 18 22 18 22 22 16 17 23 17 23 23 14 15 15 12 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 15 30 31 30 31 31 7 9 9 9 13 13 19 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 5 16 16 5 17 17 4 6 6 116.8745 116.7112 127.8399 116.2044 115.9527 119.1438 119.2034 121.6504 111.7249 112.4308 109.2672 110.039 106.2382 106.83 111.1185 112.3455 107.912 109.4747 107.9244 107.9037 121.6336 122.076 116.2578 111.4123 109.2514 109.6999 110.5839 108.8914 106.8938 112.749 110.3594 109.1199 109.5813 108.9149 105.8727 110.4545 109.6848 110.4844 109.7795 109.5844 106.7823 112.7149 109.5185 108.5196 108.0633 110.3088 107.5889 115.0808 122.1808 122.7369 122.2861 115.2114 122.4961 113.219 109.7957 112.1793 107.243 107.2189 106.8658 114.033 111.3358 110.1351 106.4762 107.2376 107.2986 111.5609 110.2238 110.0954 108.1142 108.1783 108.5823 120.3982 124.1813 115.4018 119.7335 124.0039 116.2571 125.6737 117.5204 116.8055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 21 21 14 14 21 21 15 15 20 20 39 39 19 19 39 39 40 40 41 41 14 14 14 18 18 18 22 22 22 10 10 18 18 22 22 10 10 10 14 14 14 22 22 22 16 16 16 17 17 17 23 23 23 13 13 13 17 17 17 23 23 23 13 13 13 16 16 16 23 23 23 14 14 14 15 15 15 11 11 15 15 11 11 14 14 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 8 8 30 30 31 31 8 8 32 32 33 33 8 8 34 34 35 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 14 14 21 21 15 15 21 21 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 7 9 4 6 9 13 3 6 1 16 1 16 2 17 2 17 3 4 3 4 12 24 25 12 24 25 12 24 25 3 9 3 9 3 9 36 37 38 36 37 38 36 37 38 15 30 31 15 30 31 15 30 31 19 32 33 19 32 33 19 32 33 20 34 35 20 34 35 20 34 35 12 26 27 12 26 27 3 7 3 7 4 13 4 13 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 4 9 4 9 4 9 1 5 1 5 1 5 2 5 2 5 2 -179.6776 -0.1102 -0.9259 179.332 0.3067 179.4093 0.8287 -179.4277 -179.7276 1.7791 0.9351 -177.5582 -176.9579 2.2191 2.3808 -178.4423 179.5002 -0.265 0.0548 -179.7104 -46.2942 -168.7716 74.3567 78.0061 -44.4713 -161.3429 -163.5621 73.9605 -42.9112 -164.3152 16.1201 70.0553 -109.5094 -45.2364 135.1989 -58.0542 62.0674 -178.1705 67.1729 -172.7055 -52.9434 -177.9104 -57.7888 61.9733 -168.9414 70.7257 -46.4591 68.0219 -52.3111 -169.4958 -50.8053 -171.1383 71.6769 -70.5312 169.6526 50.9849 54.1408 -65.6754 175.6569 171.3402 51.524 -67.1436 73.7897 -46.712 -165.608 -50.1658 -170.6674 70.4365 -167.3782 72.1201 -46.7759 16.8345 139.7385 -104.3231 -165.3197 -42.4157 73.5227 179.0664 -1.3994 1.1017 -179.3641 -179.16 1.8028 -1.2051 179.7577 63.0303 -58.1025 -175.5545 -175.2622 63.6049 -53.847 -58.0939 -179.2267 63.3213 -46.6208 74.4558 -168.5678 -169.9582 -48.8816 68.0948 74.6534 -164.27 -47.2935 -88.3308 90.7696 32.8344 -148.0651 150.197 -30.7026 150.7246 -30.8463 -88.0097 90.4193 26.4609 -155.11 -157.6825 23.1795 -34.4998 146.3623 80.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 268.18609999999984 AuxInfo=1/0/N:18,12,10,11,13,16,17,7,8,9,15,19,20,14,21,6,4,5,3,1,2/E:(6,7)(12,13)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:41O1O1N2N2NNCCC3CCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s10s11;s8;s3s7s9;s4s9s13;s8;s8;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.532675 0.000000 8.306374 6.962476 0.000000 6.229537 4.603903 2.449613 0.000000 2.270441 2.262711 7.297062 4.964852 0.000000 8.477784 5.913748 2.375503 2.373215 6.929458 0.000000 8.926145 8.649743 2.428153 4.307189 8.465332 4.799349 0.000000 3.644321 3.689666 5.067829 3.234873 2.851658 5.420981 5.854850 0.000000 6.394165 6.313216 2.427289 2.427568 5.910173 4.127200 2.584381 3.402446 0.000000 8.681544 9.188338 3.735760 5.117243 8.620736 6.082334 1.539289 6.012632 2.887668 0.000000 6.167103 7.072885 3.798823 3.798165 6.210910 5.627392 3.031108 3.675134 1.500213 2.526283 0.000000 7.533301 8.456355 4.225903 4.950889 7.653886 6.389695 2.535238 4.995300 2.533970 1.530859 1.534820 0.000000 4.019809 4.193099 4.291032 2.418125 3.402292 4.789096 5.148495 1.544413 2.566904 5.284522 3.013150 4.512072 0.000000 7.766028 7.175982 1.359681 2.789251 7.099392 3.601692 1.520043 4.615296 1.416673 2.521676 2.543451 2.872927 3.831841 0.000000 5.524175 4.963277 2.785945 1.361407 4.712708 3.600951 3.844872 2.515564 1.412334 4.288340 2.538511 3.848235 1.507222 2.416635 0.000000 2.413374 4.136298 6.492640 4.675485 2.489477 6.922166 6.999749 1.536847 4.555593 6.881371 4.390702 5.668133 2.537356 5.886986 3.830604 0.000000 4.161066 2.413239 5.402545 3.311298 2.506194 5.099506 6.678452 1.536090 4.354954 7.117182 4.979816 6.251691 2.543461 5.317499 3.219617 2.519353 0.000000 9.649530 9.085936 3.057916 5.005433 9.064656 5.193265 1.533232 6.323456 3.509838 2.546487 3.927450 3.189143 5.953637 2.489245 4.661605 7.503370 7.004322 0.000000 1.212381 3.592681 7.348980 5.230209 1.420791 7.436506 8.115861 2.544294 5.563859 8.031005 5.523782 6.915447 3.139651 6.890006 4.603399 1.508109 2.951166 8.749500 0.000000 3.605723 1.211307 6.478978 4.138554 1.429753 5.846638 7.907410 2.562173 5.472068 8.302333 6.066156 7.456407 3.224122 6.481289 4.188000 2.929556 1.504666 8.372389 2.534607 0.000000 7.596291 5.746723 1.384208 1.384306 6.320551 1.389547 3.705757 4.450476 2.740374 4.848147 4.240394 5.051094 3.693583 2.341417 2.340666 5.933171 4.485897 4.293744 6.591014 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2.627523 4.609003 2.528817 3.350339 4.036778 6.186608 2.186050 4.041523 6.843906 4.974580 6.193664 2.684929 4.764986 2.849537 3.487710 1.121783 6.490630 3.927896 2.134850 3.572214 6.878936 2.587601 7.827721 7.180618 4.652146 5.493901 6.115149 7.017134 2.729904 3.767159 3.883759 4.345610 0.000000 4.672718 2.846460 5.968009 4.125987 3.105834 5.672618 7.137816 2.191462 4.995050 7.599397 5.540288 6.657031 3.490395 5.875566 4.036111 2.907425 1.110738 7.241516 3.487175 2.135912 5.137174 7.994178 2.399839 8.497182 8.060188 4.887134 6.142390 6.391623 7.340389 3.745701 4.350241 2.786010 3.913836 1.766617 0.000000 9.118527 8.692789 3.493302 4.997889 8.584433 5.490266 2.191718 5.771196 3.410201 2.833798 3.648929 2.918765 5.643371 2.770315 4.511032 6.872385 6.483166 1.095601 8.206004 7.915916 4.519301 3.097625 4.864703 3.024798 3.886917 4.064624 4.630989 2.250325 3.834916 6.589728 5.872660 7.103300 6.752105 6.088673 6.599117 0.000000 10.566210 10.171358 4.026963 6.071365 10.090740 6.166427 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6.743963 3.342496 2.182034 3.922327 3.491139 5.844851 2.120833 4.466933 8.065726 7.299688 2.154209 9.001704 8.379622 3.895973 0.000000 4.574140 4.587907 4.954785 3.613334 3.871748 5.680343 5.398865 1.107521 3.171793 5.491673 3.247002 4.349582 2.176701 4.336938 2.722031 2.164146 2.163575 5.761237 3.492851 3.494789 4.597909 6.339706 0.000000 10.076231 10.026181 4.603482 6.182032 9.699838 6.949331 2.181093 7.045008 3.966907 1.106586 3.504132 2.193245 6.385109 3.485591 5.390746 8.086416 7.971242 2.702384 9.284906 9.232009 5.796709 2.603801 6.372584 0.000000 9.045294 9.234348 4.061205 5.278667 8.764931 6.266427 2.188634 6.349973 3.143704 1.108931 2.749950 2.173212 5.370100 2.913890 4.447553 7.336425 7.366343 3.511675 8.349659 8.435784 5.061785 2.413279 5.919669 1.779737 0.000000 5.861898 6.653307 4.556506 4.121680 5.746082 6.127653 3.979557 3.068526 2.173765 3.491285 1.107399 2.182484 2.791508 3.397050 2.793724 3.801384 4.394627 4.689791 5.091822 5.582657 4.778366 4.930360 2.452227 4.345537 3.798709 0.000000 6.455395 7.409529 4.386770 4.233423 6.475968 6.095269 3.622756 4.170339 2.160668 2.893784 1.111123 2.176612 3.207400 3.187164 2.974867 4.868113 5.470870 4.818283 5.855818 6.421680 4.744432 4.286798 3.906065 3.850984 2.666383 1.770308 0.000000 8.244083 8.310118 4.407100 5.191467 7.863874 6.500395 2.782841 5.049892 2.928852 2.182441 2.185135 1.107529 4.861020 3.155399 4.176870 6.015810 6.009550 2.923420 7.377745 7.401334 5.219706 3.840240 4.175019 2.553205 3.091521 2.448796 3.082504 0.000000 8.237635 9.118549 5.330189 5.932051 8.294830 7.460286 3.517338 5.626821 3.495112 2.191678 2.181622 1.106187 5.165462 3.963929 4.738872 6.305643 6.870179 4.186919 7.591711 8.106168 6.112401 4.341269 4.917269 2.502818 2.538441 2.568483 2.426671 1.777006 0.000000 3.771761 3.737069 4.732019 2.532693 2.891297 4.735322 5.925067 2.195969 3.406602 6.173138 4.026992 5.545594 1.105145 4.520275 2.136658 2.896111 2.770226 6.852275 2.937449 2.884475 3.880183 6.466151 3.087896 7.263080 6.103110 3.859379 4.012879 5.913452 6.151921 0.000000 4.067815 5.205802 4.836016 3.315153 3.984660 5.632007 5.245904 2.182756 2.738211 5.079889 2.674098 4.205990 1.104870 4.122403 2.165313 2.686425 3.517289 6.239119 3.394043 4.137837 4.457646 5.931674 2.569314 6.118453 5.001605 2.369101 2.530701 4.677320 4.612549 1.783268 0.000000 2.947629 4.507449 7.248025 5.458344 2.969242 7.573966 7.787010 2.189825 5.429099 7.716336 5.280701 6.437343 3.522322 6.697619 4.722006 1.109277 2.815604 8.187969 2.134903 3.317913 6.661551 8.708472 2.442471 8.581690 8.023232 4.317738 5.630151 6.317782 6.740404 3.923101 3.679873 0.000000 2.603223 5.214168 6.860071 5.142977 3.348534 7.454749 7.169207 2.215562 4.734401 6.871992 4.338261 5.624451 2.773728 6.136601 4.148241 1.103328 3.509218 7.865699 2.130239 3.962576 6.386540 8.021246 2.576651 7.779709 6.971659 3.454077 4.378442 5.795475 5.789388 3.207878 2.429161 1.777079 0.000000 5.179389 2.615621 4.394107 2.512160 3.322370 3.992437 5.931711 2.203949 3.873663 6.624613 4.832716 5.971199 2.754207 4.540922 2.777930 3.497563 1.102354 6.203571 3.938071 2.119325 3.452343 6.619247 2.597586 7.577270 7.012076 4.514345 5.452791 5.808218 6.819827 2.936421 3.810564 3.854884 4.371546 0.000000 4.656760 2.892158 5.927668 4.180210 3.050739 5.745495 7.068339 2.193592 4.962162 7.531440 5.501249 6.572060 3.531483 5.826426 4.052227 2.861602 1.108879 7.191076 3.435670 2.134150 5.151404 7.907888 2.418749 8.411339 8.005871 4.842536 6.157206 6.256878 7.255601 3.836532 4.352904 2.699815 3.880306 1.780941 0.000000 9.541742 8.450736 3.557567 5.116342 8.629368 5.590417 2.214157 5.953165 3.524554 2.839827 3.758242 2.968500 5.785097 2.852264 4.644277 7.246488 6.408201 1.105616 8.496107 7.819321 4.604381 3.092833 5.142421 2.977269 3.900735 4.208369 4.717743 2.294206 3.866005 6.707151 5.989243 7.514660 7.325231 5.848354 6.596196 0.000000 10.967582 9.845011 4.014069 6.104551 10.080841 6.150749 2.197144 7.471525 4.527887 2.850878 4.766491 3.739400 7.040122 3.482442 5.756241 8.781755 7.951872 1.105585 9.966781 9.280640 5.314627 2.474644 6.751179 2.531210 3.745513 5.481499 5.487604 3.427756 4.483697 7.876584 7.163977 9.153394 8.781531 7.304774 8.248221 1.790194 0.000000 10.207785 8.454869 2.730805 4.850941 9.005571 4.569738 2.193848 6.609266 3.920689 3.531132 4.687866 4.193665 6.227976 2.714993 4.830250 8.061257 6.793460 1.103375 9.114116 8.048981 3.906298 2.499511 6.015641 3.746183 4.347527 5.331079 5.513448 3.842943 5.192138 6.949827 6.612818 8.446137 8.266396 5.994865 7.107671 1.789129 1.793661 0.000000 2.508422 2.496661 7.795164 5.376899 1.028140 7.052345 9.244518 3.846818 6.725800 9.547954 7.228149 8.701409 4.235613 7.799276 5.403781 3.411275 3.421508 9.910668 2.081516 2.083128 6.673701 9.851619 4.895604 10.601380 9.584743 6.695796 7.300934 8.844412 9.222508 3.547708 4.783675 3.857537 4.173544 4.136103 3.936826 9.579472 10.988516 9.867291 0.000000 7.940374 4.696112 3.269467 2.514383 6.055447 1.016609 5.704083 5.433773 4.699592 6.924415 6.203661 7.118368 4.819398 4.398693 3.872188 6.790660 4.780941 6.143847 6.901971 4.989216 2.071480 5.751003 5.812939 7.838046 7.068623 6.568357 6.602518 7.216345 8.146062 4.576713 5.756959 7.447627 7.421021 3.792742 5.535994 6.441625 7.118524 5.519793 6.459470 0.000000 9.292175 6.304023 2.526100 3.267829 7.542285 1.016089 4.838169 6.381326 4.706306 6.255143 6.209727 6.773474 5.696372 3.885423 4.398224 7.859961 5.935280 5.111660 8.224326 6.460721 2.071669 4.670155 6.497069 7.011497 6.465579 6.781331 6.683139 6.833604 7.845931 5.711204 6.499430 8.489791 8.375894 4.883504 6.596455 5.632073 5.945769 4.336929 8.057048 1.774823 0.000000 0.5366861 0.1774191 0.1437556 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= 241 241 241 241 241 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 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= 13861 NPrTT= 70626 LenC2= 12189 LenP2D= 38940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.04D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -951.394232509301 -951.314457937747 0.079774571554 -951.735459125758 -0.421001188011 -951.773827108233 -0.038367982474 -951.841647241860 -0.067820133627 -951.870141203802 -0.028493961943 -951.872825139372 -0.002683935569 -951.873006443991 -0.000181304619 -951.873021082063 -0.000014638072 -951.873016475751 0.000004606311 -951.873012988875 0.000003486876 -951.873017605003 -0.000004616128 -951.873017582867 0.000000022136 -951.873017642491 -0.000000059624 -951.873017647775 -0.000000005284 -951.873017647923 -0.000000000148 -951.873017647921 0.000000000003 -951.873017647950 -0.000000000029 -951.873017648 18 9.478599949538e+02 -5.595427583215e+03 2.007213956542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55287525e+00 5.21154337e-01 -4.41399975e-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 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 -0.036321770 0.050373347 0.037006453 -0.022853853 -0.068856515 -0.001367365 -0.008972095 -0.017743527 -0.000298206 0.007539352 -0.015569205 -0.001766491 0.016239482 0.004220426 -0.008369407 0.000481678 0.010335113 0.008346233 0.005020230 -0.001355662 0.010681169 0.003805342 0.007290720 -0.009522745 0.002529861 0.001484394 -0.002940658 0.005804223 0.003104848 0.003683178 -0.004893485 0.011219571 0.000676769 0.000010221 0.007354509 -0.002957887 -0.001387951 0.001731906 0.014299404 0.003281062 -0.004452900 0.004550676 -0.002414869 -0.009234585 0.007235365 0.007297037 0.009887845 -0.009804627 0.017645906 -0.009227154 -0.009783557 0.003240477 -0.006187128 -0.005859497 0.018859665 -0.043816566 -0.023711371 0.004937149 0.055007422 0.007985611 0.001662658 0.009674031 -0.005624045 -0.007791016 0.001902174 -0.006438415 -0.005542186 -0.001984496 0.005881268 0.000699824 -0.000603339 -0.000882770 -0.001765868 0.000511115 0.000992059 0.000112607 0.000464009 0.001664218 -0.000139610 0.001463974 -0.000977347 -0.000061327 -0.000566277 0.000207449 -0.000665789 0.000248764 0.000317445 0.004602746 0.000041139 -0.005016447 0.000790130 0.000424430 -0.004390776 -0.001537860 -0.002847330 0.001452434 -0.003967081 -0.004406838 0.001465004 -0.007811723 0.006278328 0.001475368 -0.002886673 0.001476758 0.001697057 -0.004183060 0.003066819 -0.003676731 0.006346597 0.003471369 0.000192538 -0.000800488 -0.003304120 0.000025358 0.003389853 0.000950834 -0.002324888 -0.009599298 -0.001028250 -0.000826344 0.009299903 -0.000799952 -0.003295480 0.068856515 0.012861127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.886716974204 -951.886751733307 -0.000034759102 -951.886747896622 0.000003836684 -951.886752405857 -0.000004509235 -951.886752488798 -0.000000082941 -951.886752505227 -0.000000016429 -951.886752506802 -0.000000001575 -951.886752506860 -0.000000000059 -951.886752506894 -0.000000000033 -951.886752507 9 9.473059485097e+02 -5.583186757340e+03 2.001461260217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760857 -18.757943 -14.053434 -14.012740 -13.995231 -13.992548 -10.027679 -10.025121 -9.999429 -9.954700 -9.950238 -9.937959 -9.927214 -9.918840 -9.916622 -9.911736 -9.911364 -9.909683 -9.902148 -9.898035 -9.885303 -0.980679 -0.963735 -0.916845 -0.860741 -0.828456 -0.817494 -0.767419 -0.757261 -0.709114 -0.688974 -0.682393 -0.661721 -0.618158 -0.595474 -0.587928 -0.580277 -0.569290 -0.543921 -0.515527 -0.510703 -0.491262 -0.464189 -0.450998 -0.446968 -0.440162 -0.431694 -0.418791 -0.411722 -0.409038 -0.401118 -0.393294 -0.387799 -0.378897 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5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13254 0.85915 0.97751 0.85380 1.10118 1.24167 1.02805 0.31723 0.38989 0.31831 1.13254 0.85915 0.97738 0.85496 1.21927 1.04921 1.10292 0.40844 0.22525 0.39107 1.15968 0.83035 0.87883 0.74652 1.06481 0.98925 0.89490 0.17013 0.03366 0.30077 1.15970 0.83034 0.87960 0.75063 1.07397 0.97599 0.89585 0.20077 0.00652 0.30986 1.15925 0.83097 0.83757 0.71564 1.04126 0.98249 1.08177 0.28590 0.06770 0.35603 1.15906 0.83136 0.82155 0.72526 1.00598 0.95269 1.19817 0.18507 0.18416 0.53050 1.17430 0.81404 0.72183 0.61223 0.86975 0.87955 0.87913 0.10939 0.02117 0.06342 1.17434 0.81410 0.72027 0.59574 0.87097 0.85883 0.87553 0.07892 0.03302 0.08193 1.17429 0.81379 0.74121 0.45262 0.90257 0.89769 0.81182 -0.11298 -0.06683 0.23564 1.17429 0.81423 0.72126 0.64761 0.89203 0.85933 0.90700 0.14633 0.07639 0.18764 1.17425 0.81415 0.72021 0.66473 0.89825 0.86351 0.91397 0.14418 0.13368 0.20383 1.17428 0.81423 0.72049 0.64146 0.84928 0.90525 0.90422 0.05432 0.19869 0.18636 1.17423 0.81405 0.71866 0.72072 0.87720 0.93414 0.87596 0.11316 0.18034 0.12816 1.17447 0.81378 0.76451 0.44025 0.93503 0.86926 0.73222 0.00509 -0.01704 0.21511 1.17445 0.81381 0.76419 0.41538 0.92970 0.87082 0.74297 0.00052 -0.05064 0.21700 1.17424 0.81415 0.72490 0.66264 0.86127 0.91055 0.91788 0.09429 0.16911 0.19337 1.17422 0.81413 0.72397 0.66516 0.89078 0.90317 0.90182 0.16864 0.10947 0.16876 1.17426 0.81430 0.72604 0.69598 0.91055 0.93331 0.85657 0.23215 0.25096 0.13854 1.17461 0.81407 0.79719 0.25934 0.84566 0.83244 0.78004 0.12441 0.08412 0.13289 1.17462 0.81409 0.79908 0.25921 0.84119 0.85141 0.76096 0.15276 0.03549 0.14500 1.17440 0.81423 0.78137 0.25028 0.88707 0.86409 0.78873 0.32326 0.02964 0.18918 0.51309 0.24890 0.51632 0.24764 0.51429 0.28042 0.51386 0.27731 0.51542 0.26874 0.51145 0.25956 0.51419 0.27815 0.51461 0.27333 0.50987 0.24162 0.51456 0.26684 0.50629 0.24319 0.50826 0.23878 0.50318 0.20384 0.50667 0.24804 0.51177 0.27595 0.51185 0.26898 0.50878 0.24266 0.48239 0.16992 0.48780 0.17786 0.48914 0.18319 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 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 -0.219322 -0.220186 -0.068897 -0.083224 -0.358588 -0.593792 -0.144828 -0.103657 0.150182 -0.426114 -0.530758 -0.448581 -0.536628 0.067307 0.121825 -0.522419 -0.520124 -0.732663 0.155249 0.166171 -0.102239 0.238011 0.236041 0.205286 0.208826 0.215844 0.228996 0.207652 0.212060 0.248511 0.218600 0.250523 0.252955 0.292982 0.245294 0.212284 0.219176 0.248553 0.347685 0.334335 0.327672 0.00000 1.49544530e+00 7.09737397e-01 -6.63494647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8010 1.8040 -1.6864 4.5328 -140.8146 -121.8722 -124.2171 1.4539 6.1274 -6.4794 -11.8467 7.0958 4.7509 1.4539 6.1274 -6.4794 91.7741 -56.1718 2.4514 66.0322 -17.2233 -24.4586 -10.2076 -0.6822 10.2380 32.2322 -7438.7344 -1902.0388 -513.8299 181.4165 163.1335 -266.0089 -73.0168 70.8536 -12.9262 -1752.4262 -1290.4671 -471.3091 -152.6817 26.5002 -13.3141 0 -951.8867525 8.12E-9 5.871E-5 -8.8077183,5.2755351,3.5321833,1.0809061,4.5555575,-4.8172422 C01 [X(C15H20N4O2)] 1.4954453 0.7097374 -0.6634946 @ -0.000119514 0.000100947 0.000135282 -0.000086828 -0.000120480 -0.000013723 0.000012546 0.000007765 0.000051187 -0.000005269 -0.000007496 0.000045824 0.000094499 0.000099332 -0.000076583 -0.000020817 -0.000057285 -0.000012757 -0.000021931 0.000044634 -0.000008781 -0.000098700 0.000113664 0.000071429 -0.000016456 -0.000030491 -0.000121512 0.000017974 0.000015223 0.000023723 -0.000004588 0.000018882 0.000015727 0.000019661 0.000008123 -0.000040594 -0.000098591 -0.000033117 -0.000051489 0.000013948 0.000001935 0.000055592 0.000034737 -0.000031106 0.000178262 0.000115872 0.000003044 -0.000018479 0.000078392 -0.000084837 -0.000078966 0.000010638 -0.000023011 -0.000028653 0.000015492 -0.000171844 -0.000176518 0.000086244 0.000089967 0.000184712 -0.000068065 -0.000069760 -0.000162697 0.000016171 -0.000013983 0.000012747 0.000037810 0.000014386 -0.000029098 -0.000014936 -0.000009563 -0.000017118 -0.000012933 -0.000008303 -0.000016059 0.000001534 -0.000013401 0.000011617 0.000011013 0.000006644 -0.000011675 -0.000004825 -0.000017577 0.000009583 0.000005660 -0.000000001 0.000005120 0.000023508 -0.000026441 -0.000058230 0.000055247 0.000052993 -0.000008396 -0.000026293 -0.000019540 0.000002013 0.000000175 -0.000028638 0.000003808 -0.000014598 -0.000000175 0.000016306 -0.000030657 0.000039528 0.000015458 0.000001586 -0.000008595 -0.000000993 -0.000005580 0.000005074 0.000006258 -0.000010757 0.000007267 0.000014356 -0.000011743 0.000002635 0.000005660 0.000075548 0.000073405 0.000025188 -0.000055172 0.000070195 0.000042470 268.18609999999984 AuxInfo=1/0/N:18,12,10,11,13,16,17,7,8,9,15,19,20,14,21,6,4,5,3,1,2/E:(6,7)(12,13)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:41O1O1N2N2NNCCC3CCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s10s11;s8;s3s7s9;s4s9s13;s8;s8;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000278295 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:18,12,10,11,13,16,17,7,8,9,15,19,20,14,21,6,4,5,3,1,2/E:(6,7)(12,13)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:41O1O1N2N2NNCCC3CCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s10s11;s8;s3s7s9;s4s9s13;s8;s8;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10502.inp" -scrdir="/scratch/" chk=000278295-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 000278295 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 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000082 0.045073 0.014139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.040042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.5328002998 250 584 250 77 77 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 0 268.18609999999984 AuxInfo=1/0/N:18,12,10,11,13,16,17,7,8,9,15,19,20,14,21,6,4,5,3,1,2/E:(6,7)(12,13)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:41O1O1N2N2NNCCC3CCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s10s11;s8;s3s7s9;s4s9s13;s8;s8;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630728 0.000000 8.354476 6.528723 0.000000 6.154034 4.276327 2.441079 0.000000 2.319023 2.314672 7.060746 4.701048 0.000000 8.286146 5.375227 2.347449 2.343196 6.536597 0.000000 9.193594 8.342386 2.442873 4.314122 8.388759 4.788998 0.000000 3.712375 3.740393 5.111948 3.288567 2.837255 5.468213 5.911795 0.000000 6.614441 6.133815 2.446252 2.447057 5.864602 4.123027 2.590904 3.452922 0.000000 9.082259 9.012472 3.770932 5.146324 8.665870 6.083981 1.549759 6.075910 2.903620 0.000000 6.572718 7.039382 3.841890 3.845645 6.323962 5.647490 3.050732 3.735462 1.524533 2.538123 0.000000 8.003914 8.357386 4.262404 4.990312 7.766428 6.406703 2.556038 5.054221 2.556616 1.544120 1.545800 0.000000 4.105957 4.240212 4.304932 2.436487 3.395562 4.778347 5.169846 1.563961 2.582703 5.322825 3.052992 4.554977 0.000000 7.943016 6.862922 1.368205 2.791181 6.975632 3.583586 1.525259 4.667257 1.426104 2.545207 2.576545 2.903685 3.848258 0.000000 5.603684 4.788742 2.789203 1.366113 4.594000 3.578490 3.857420 2.565732 1.427676 4.319662 2.583434 3.889610 1.517811 2.423539 0.000000 2.463090 4.201813 6.594719 4.695646 2.482969 6.915952 7.215506 1.549414 4.729190 7.148066 4.651436 5.966663 2.567649 6.052498 3.918710 0.000000 4.226333 2.459736 5.251026 3.255367 2.498282 5.014296 6.535510 1.549072 4.262292 7.012407 4.928725 6.153714 2.586071 5.182974 3.164435 2.529957 0.000000 9.976648 8.739476 3.064744 5.043966 9.008621 5.207452 1.554611 6.440549 3.570219 2.580150 4.008286 3.255608 6.028463 2.523539 4.722992 7.797785 6.867944 0.000000 1.259051 3.649532 7.317845 5.111985 1.411945 7.225081 8.259572 2.566713 5.686079 8.284045 5.801590 7.229028 3.177253 6.966392 4.616770 1.524676 2.968399 8.945785 0.000000 3.657494 1.257948 6.189275 3.893307 1.416818 5.485845 7.722982 2.578002 5.356961 8.217916 6.072540 7.424809 3.247791 6.279133 4.055110 2.946735 1.524227 8.184207 2.540741 0.000000 7.526034 5.302694 1.369093 1.374585 6.020641 1.376445 3.702688 4.492606 2.746656 4.863776 4.271074 5.073207 3.699353 2.332362 2.333217 5.968823 4.372268 4.304794 6.470476 5.092513 0.000000 9.909349 8.906172 2.577308 4.713305 9.056478 4.789349 1.107579 6.743963 3.342496 2.182034 3.922327 3.491140 5.844852 2.120834 4.466934 8.065726 7.299688 2.154209 9.001704 8.379622 3.895973 0.000000 4.574141 4.587908 4.954785 3.613334 3.871748 5.680343 5.398865 1.107522 3.171793 5.491673 3.247002 4.349582 2.176701 4.336938 2.722031 2.164146 2.163576 5.761236 3.492851 3.494789 4.597909 6.339706 0.000000 10.076231 10.026180 4.603482 6.182032 9.699838 6.949331 2.181093 7.045007 3.966907 1.106586 3.504132 2.193245 6.385109 3.485590 5.390745 8.086415 7.971241 2.702383 9.284906 9.232009 5.796708 2.603801 6.372583 0.000000 9.045294 9.234348 4.061205 5.278666 8.764931 6.266427 2.188634 6.349972 3.143704 1.108930 2.749950 2.173211 5.370100 2.913890 4.447553 7.336424 7.366343 3.511674 8.349659 8.435784 5.061785 2.413279 5.919669 1.779736 0.000000 5.861899 6.653306 4.556506 4.121679 5.746082 6.127652 3.979557 3.068526 2.173765 3.491285 1.107398 2.182483 2.791508 3.397049 2.793724 3.801383 4.394627 4.689790 5.091822 5.582657 4.778365 4.930360 2.452227 4.345536 3.798709 0.000000 6.455395 7.409529 4.386770 4.233422 6.475968 6.095269 3.622757 4.170338 2.160668 2.893784 1.111123 2.176612 3.207400 3.187164 2.974867 4.868112 5.470870 4.818283 5.855818 6.421680 4.744432 4.286799 3.906065 3.850985 2.666383 1.770308 0.000000 8.244084 8.310118 4.407100 5.191467 7.863874 6.500395 2.782841 5.049892 2.928853 2.182441 2.185135 1.107530 4.861020 3.155398 4.176871 6.015810 6.009550 2.923419 7.377745 7.401334 5.219705 3.840240 4.175019 2.553204 3.091521 2.448796 3.082504 0.000000 8.237636 9.118549 5.330189 5.932051 8.294831 7.460286 3.517339 5.626821 3.495113 2.191678 2.181623 1.106186 5.165463 3.963929 4.738872 6.305642 6.870179 4.186919 7.591711 8.106168 6.112401 4.341269 4.917269 2.502818 2.538441 2.568483 2.426671 1.777006 0.000000 3.771762 3.737069 4.732018 2.532692 2.891297 4.735321 5.925067 2.195968 3.406602 6.173138 4.026991 5.545593 1.105145 4.520274 2.136658 2.896112 2.770226 6.852274 2.937450 2.884475 3.880182 6.466151 3.087897 7.263080 6.103110 3.859379 4.012879 5.913452 6.151922 0.000000 4.067816 5.205802 4.836016 3.315152 3.984660 5.632007 5.245904 2.182756 2.738211 5.079889 2.674098 4.205990 1.104870 4.122402 2.165312 2.686425 3.517289 6.239119 3.394043 4.137837 4.457645 5.931674 2.569315 6.118453 5.001605 2.369101 2.530701 4.677320 4.612549 1.783268 0.000000 2.947630 4.507449 7.248024 5.458343 2.969242 7.573965 7.787010 2.189825 5.429099 7.716336 5.280701 6.437342 3.522322 6.697618 4.722005 1.109277 2.815604 8.187968 2.134903 3.317913 6.661550 8.708472 2.442471 8.581689 8.023232 4.317738 5.630151 6.317781 6.740404 3.923102 3.679873 0.000000 2.603222 5.214167 6.860071 5.142976 3.348533 7.454749 7.169207 2.215563 4.734401 6.871992 4.338261 5.624451 2.773728 6.136601 4.148240 1.103328 3.509218 7.865699 2.130239 3.962575 6.386540 8.021246 2.576652 7.779709 6.971659 3.454077 4.378443 5.795476 5.789389 3.207879 2.429161 1.777078 0.000000 5.179390 2.615621 4.394107 2.512160 3.322369 3.992437 5.931712 2.203949 3.873663 6.624613 4.832716 5.971199 2.754208 4.540922 2.777931 3.497563 1.102354 6.203571 3.938071 2.119324 3.452343 6.619248 2.597587 7.577270 7.012077 4.514345 5.452791 5.808219 6.819828 2.936422 3.810565 3.854884 4.371546 0.000000 4.656761 2.892157 5.927668 4.180210 3.050739 5.745495 7.068339 2.193593 4.962162 7.531440 5.501250 6.572060 3.531483 5.826426 4.052227 2.861602 1.108880 7.191075 3.435670 2.134150 5.151404 7.907888 2.418750 8.411339 8.005871 4.842536 6.157206 6.256879 7.255601 3.836533 4.352904 2.699815 3.880307 1.780941 0.000000 9.541742 8.450736 3.557568 5.116342 8.629368 5.590417 2.214157 5.953165 3.524554 2.839827 3.758242 2.968501 5.785098 2.852264 4.644277 7.246488 6.408200 1.105616 8.496107 7.819321 4.604382 3.092833 5.142420 2.977268 3.900735 4.208369 4.717744 2.294206 3.866005 6.707151 5.989244 7.514660 7.325231 5.848354 6.596196 0.000000 10.967583 9.845012 4.014070 6.104552 10.080842 6.150749 2.197144 7.471525 4.527887 2.850879 4.766491 3.739401 7.040123 3.482443 5.756242 8.781755 7.951872 1.105586 9.966782 9.280640 5.314627 2.474645 6.751180 2.531210 3.745514 5.481499 5.487605 3.427756 4.483697 7.876584 7.163977 9.153394 8.781532 7.304774 8.248221 1.790194 0.000000 10.207786 8.454869 2.730806 4.850941 9.005571 4.569738 2.193848 6.609266 3.920689 3.531133 4.687866 4.193666 6.227977 2.714993 4.830251 8.061257 6.793460 1.103375 9.114117 8.048982 3.906298 2.499511 6.015641 3.746183 4.347527 5.331078 5.513449 3.842943 5.192138 6.949827 6.612818 8.446136 8.266396 5.994866 7.107671 1.789130 1.793661 0.000000 2.508422 2.496661 7.795164 5.376899 1.028140 7.052345 9.244519 3.846818 6.725800 9.547954 7.228149 8.701410 4.235613 7.799276 5.403781 3.411276 3.421509 9.910668 2.081516 2.083128 6.673701 9.851620 4.895605 10.601380 9.584744 6.695797 7.300935 8.844413 9.222508 3.547709 4.783676 3.857538 4.173544 4.136103 3.936826 9.579472 10.988516 9.867291 0.000000 7.940374 4.696112 3.269466 2.514383 6.055448 1.016609 5.704082 5.433773 4.699591 6.924414 6.203660 7.118368 4.819398 4.398693 3.872188 6.790660 4.780940 6.143846 6.901971 4.989217 2.071480 5.751002 5.812939 7.838045 7.068622 6.568356 6.602517 7.216344 8.146061 4.576712 5.756959 7.447626 7.421020 3.792742 5.535994 6.441625 7.118524 5.519793 6.459470 0.000000 9.292176 6.304023 2.526100 3.267830 7.542286 1.016090 4.838169 6.381326 4.706305 6.255143 6.209727 6.773474 5.696373 3.885424 4.398224 7.859962 5.935280 5.111659 8.224326 6.460722 2.071670 4.670154 6.497070 7.011496 6.465579 6.781330 6.683139 6.833603 7.845931 5.711203 6.499430 8.489791 8.375894 4.883504 6.596455 5.632073 5.945769 4.336928 8.057048 1.774823 0.000000 C15H20N4O2 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 0 268.18609999999984 AuxInfo=1/0/N:18,12,10,11,13,16,17,7,8,9,15,19,20,14,21,6,4,5,3,1,2/E:(6,7)(12,13)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1,21.1/rA:41O1O1N2N2NNCCC3CCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s9;s10s11;s8;s3s7s9;s4s9s13;s8;s8;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5366862 0.1774191 0.1437556 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= 13861 NPrTT= 70626 LenC2= 12189 LenP2D= 38940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.04D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -951.410773339956 -951.255201285300 0.155572054656 -951.723433052611 -0.468231767311 -951.822673418678 -0.099240366067 -951.848549075774 -0.025875657096 -951.884673045936 -0.036123970163 -951.886465650268 -0.001792604332 -951.886588742961 -0.000123092692 -951.886605178039 -0.000016435079 -951.886609276261 -0.000004098222 -951.886765107900 -0.000155831638 -951.886765117256 -0.000000009357 -951.886765244369 -0.000000127113 -951.886765810742 -0.000000566373 -951.886765838173 -0.000000027430 -951.886765839840 -0.000000001667 -951.886765840025 -0.000000000185 -951.886765840031 -0.000000000007 -951.886765840081 -0.000000000050 -951.886765840 19 9.473059140705e+02 -5.583186632973e+03 2.001461152762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129583. 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= 31375 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= 1.33D-14 1.00D-09 XBig12= 4.26D+02 1.18D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.53D+02 2.35D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 3.50D-01 4.28D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.07D-04 1.03D-03. 77 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.34D-08 1.20D-05. 7 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.16D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 9.33D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.839 0.126 222.542 14.537 4.221 129.022 352.405 10.012 449.445 35.697 19.803 228.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4070.500S 2018-03-25T15:28:45.000+02:00 -18.76086 -18.75794 -14.05344 -14.01274 -13.99523 -13.99255 -10.02768 -10.02513 -9.99943 -9.95470 -9.95024 -9.93796 -9.92721 -9.91884 -9.91661 -9.91174 -9.91137 -9.90968 -9.90215 -9.89803 -9.88530 -0.98068 -0.96374 -0.91685 -0.86075 -0.82846 -0.81749 -0.76742 -0.75726 -0.70911 -0.68897 -0.68239 -0.66172 -0.61816 -0.59548 -0.58793 -0.58028 -0.56929 -0.54392 -0.51553 -0.51070 -0.49126 -0.46419 -0.45100 -0.44697 -0.44016 -0.43169 -0.41879 -0.41172 -0.40904 -0.40112 -0.39330 -0.38780 -0.37890 -0.37551 -0.36936 -0.36897 -0.36084 -0.35607 -0.34387 -0.32820 -0.32640 -0.32322 -0.31983 -0.31742 -0.31294 -0.29202 -0.28750 -0.28438 -0.27013 -0.25798 -0.25143 -0.25000 -0.23315 -0.21521 -0.19450 -0.19359 -0.07791 -0.06731 -0.03322 -0.01994 0.05779 0.06591 0.06998 0.07365 0.08278 0.09048 0.09606 0.09935 0.10136 0.11170 0.11475 0.11696 0.12184 0.12678 0.13412 0.13512 0.13991 0.14422 0.14882 0.15602 0.16277 0.16896 0.17031 0.17186 0.17815 0.18515 0.18658 0.18935 0.19420 0.20237 0.20716 0.21084 0.21698 0.22014 0.23189 0.23657 0.24706 0.25443 0.25597 0.26752 0.27478 0.27878 0.28571 0.29024 0.29276 0.30853 0.31304 0.31991 0.32141 0.32885 0.33616 0.33877 0.34646 0.34936 0.35510 0.36085 0.36239 0.37298 0.37540 0.38431 0.38952 0.40463 0.40889 0.41066 0.41881 0.42558 0.43360 0.44048 0.44607 0.45287 0.45864 0.46135 0.46504 0.48315 0.48755 0.49544 0.49728 0.50442 0.51032 0.52481 0.53689 0.54202 0.55983 0.57000 0.58488 0.58659 0.59428 0.61067 0.63101 0.64269 0.64820 0.67581 0.69570 0.70979 0.71899 0.73193 0.75043 0.75881 0.77400 0.78215 0.79009 0.79712 0.79913 0.81831 0.83580 0.87125 0.87879 0.88600 0.90290 0.90685 0.91646 0.93633 0.94539 0.95163 0.97519 0.97849 0.99578 1.00900 1.02338 1.04111 1.06464 1.07250 1.10087 1.11600 1.11842 1.12692 1.14323 1.15064 1.15403 1.16750 1.17263 1.19057 1.20933 1.23873 1.26730 1.28589 1.31336 1.34742 1.35206 1.36174 1.39739 1.41414 1.45794 1.45916 1.51827 1.52512 1.66146 1.69737 22.34757 22.40714 22.44825 22.47669 22.54839 22.57155 22.59208 22.62857 22.63659 22.64688 22.65905 22.67512 22.68095 22.70349 22.78270 31.45834 31.46011 31.56170 31.56758 41.53058 41.54305 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 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 -0.219336 -0.220180 -0.068852 -0.083152 -0.358633 -0.593762 -0.144792 -0.103502 0.150468 -0.426069 -0.530836 -0.448606 -0.536668 0.067112 0.121683 -0.522357 -0.520179 -0.732649 0.155275 0.166177 -0.102326 0.238007 0.235992 0.205295 0.208811 0.215842 0.229005 0.207658 0.212067 0.248515 0.218591 0.250501 0.252931 0.292977 0.245291 0.212277 0.219179 0.248552 0.347695 0.334329 0.327672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C C C C C C C C C -0.219336 -0.220180 -0.068852 -0.083152 -0.010938 0.068240 0.093214 0.132490 0.150468 -0.011963 -0.085989 -0.028882 -0.069563 0.067112 0.121683 -0.018925 0.018089 -0.052642 0.155275 0.166177 -0.102326 0.00000 1.53121393e+00 -6.37218032e-01 6.55046889e-01 2.22839194e+02 1.25987567e-01 2.22541576e+02 1.45371185e+01 4.22060946e+00 1.29021562e+02 -0.0009 -0.0004 0.0007 5.2570 8.2159 11.7212 24.9285 29.8913 41.3969 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 24.4948 29.7131 41.3427 62.7208 84.2557 90.2513 117.1063 143.7855 148.7888 211.3386 225.5306 234.6030 259.4375 267.6347 295.1936 314.7462 334.2563 345.6496 356.2034 383.0443 428.1056 447.5254 470.2479 485.6008 486.9914 497.5820 514.8508 530.2612 534.5337 540.9357 582.8218 607.4967 624.2541 646.9592 694.1374 719.1317 737.3818 795.5219 802.0978 816.2774 828.1838 855.8114 858.7890 869.4502 877.8109 899.7840 912.4243 938.4276 941.8495 972.9093 984.8489 998.9785 1037.8254 1038.7728 1067.7827 1080.0742 1089.4703 1101.7665 1123.1702 1151.4451 1159.6005 1161.8721 1186.8275 1203.4726 1218.9061 1252.8593 1257.1849 1274.3996 1281.0219 1294.5660 1299.6808 1303.1297 1317.5669 1327.4532 1330.7751 1341.4048 1346.5921 1350.1687 1352.5105 1368.9395 1370.5206 1375.5234 1388.3594 1432.6097 1446.9615 1451.5800 1464.4074 1469.6077 1471.5617 1474.5084 1476.6995 1486.5496 1518.2067 1551.8692 1607.2392 1639.5718 1643.6857 2948.1666 2974.4166 2978.8370 2982.9184 2985.6073 2987.6361 3001.1178 3004.4791 3010.1550 3013.3367 3038.5283 3048.1146 3068.4295 3073.1948 3075.5852 3080.1179 3091.8850 3481.6255 3557.9572 3717.1124 6.0786 4.7387 5.7340 4.1167 5.7204 3.6739 3.4339 3.5390 7.0094 1.1492 2.9231 2.9576 2.7236 3.2053 3.0878 2.9093 3.0908 3.8832 2.3293 3.1575 3.6298 4.1974 1.2293 3.5706 2.7005 4.2767 4.7410 2.7714 1.3225 2.2708 3.3399 3.2935 3.5918 5.0884 5.0492 5.4290 4.4761 1.6608 3.1870 2.6009 3.0854 1.8919 1.9471 2.8837 2.5273 2.4295 2.2348 2.7213 2.8673 1.7353 1.6650 2.6890 2.1671 1.8182 2.2449 2.2102 1.7826 1.8115 1.3114 1.4024 1.4631 1.5468 1.8041 1.9623 1.5747 1.6639 1.2598 2.3905 2.4884 1.7089 1.4170 2.0660 2.2130 1.4733 1.5993 1.4492 1.5155 1.5460 1.5468 1.8881 1.8162 4.2502 1.9123 1.0912 1.1016 1.1698 1.1882 1.4209 1.4812 1.0747 1.0987 1.1151 6.0311 4.5915 1.6052 10.5708 5.6249 1.0651 1.0616 1.0388 1.0679 1.0634 1.0670 1.0824 1.0705 1.0787 1.0841 1.0982 1.1034 1.1021 1.0998 1.0946 1.0940 1.0996 1.0759 1.0441 1.1059 0.0021 0.0025 0.0058 0.0095 0.0239 0.0176 0.0277 0.0431 0.0914 0.0302 0.0876 0.0959 0.1080 0.1353 0.1585 0.1698 0.2035 0.2733 0.1741 0.2730 0.3920 0.4953 0.1602 0.4961 0.3773 0.6239 0.7404 0.4591 0.2226 0.3915 0.6684 0.7161 0.8247 1.2548 1.4334 1.6542 1.4340 0.6192 1.2080 1.0210 1.2468 0.8164 0.8461 1.2843 1.1474 1.1589 1.0962 1.4120 1.4986 0.9678 0.9515 1.5811 1.3752 1.1560 1.5080 1.5191 1.2466 1.2956 0.9747 1.0955 1.1591 1.2303 1.4973 1.6745 1.3785 1.5388 1.1731 2.2875 2.4059 1.6874 1.4102 2.0671 2.2635 1.5296 1.6687 1.5364 1.6192 1.6605 1.6671 2.0847 2.0099 4.7380 2.1717 1.3195 1.3589 1.4523 1.5012 1.8081 1.8899 1.3767 1.4116 1.4518 8.1905 6.5150 2.4431 16.7425 8.9536 5.4544 5.5336 5.4311 5.5981 5.5848 5.6112 5.7441 5.6936 5.7588 5.7998 5.9736 6.0399 6.1135 6.1200 6.1006 6.1152 6.1932 7.6843 7.7871 9.0024 0.6507 0.6513 0.0322 0.2369 2.7571 0.4540 0.0771 1.4822 9.2217 1.0330 1.6572 6.9621 2.4377 2.4521 1.0979 9.8486 0.4853 13.2360 2.2471 9.0430 3.2940 8.9933 276.3892 7.2283 3.4709 1.2615 10.6690 4.7943 3.0434 7.8174 4.2812 3.6045 2.4973 0.3332 1.4017 3.1622 8.2571 41.9356 51.5734 27.6480 4.2083 11.6711 0.5925 2.8542 6.6677 12.3343 0.4057 8.4945 3.1462 1.1923 2.4866 3.7844 6.7631 11.6859 10.4733 4.2335 8.6247 0.5839 7.7430 98.9384 4.2342 6.7775 7.7073 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