Gaussian 09 GINC-KIMIK2030 CBGUSER 000205857 EM64L-G09RevD.01 15-Nov-2017 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 236.18399999999986 0 1 AuxInfo=1/0/N:12,8,9,19,17,18,11,14,15,6,16,5,7,13,10,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.2,14.3,17.1/rA:43ONN1CCCCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s4;s4;s1s7;s6;s7;s10;s13;s13;s3s11;s14;s15;s17s18;s5;s5;s6;s6;s7;s2;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16749.inp" -scrdir="/scratch/" chk=000205857.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 000205857 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 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 10 38 5 7 25 16 5 6 8 9 20 21 11 22 23 10 12 24 26 27 28 29 30 31 13 32 16 33 34 35 36 37 14 15 17 39 18 40 19 41 19 42 43 1.4451 0.9776 1.4941 1.5029 1.0299 1.1556 1.5571 1.5517 1.5384 1.5406 1.1144 1.1108 1.5353 1.1093 1.109 1.5608 1.5279 1.1267 1.096 1.0936 1.0975 1.0941 1.0959 1.0959 1.5113 1.1177 1.4539 1.1163 1.1153 1.0988 1.0989 1.0937 1.4035 1.4003 1.3964 1.0913 1.3982 1.0903 1.3996 1.0886 1.3979 1.0885 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 7 5 5 5 6 6 8 2 2 2 4 4 20 4 4 4 11 11 22 2 2 2 10 10 12 4 4 4 26 26 27 4 4 4 29 29 30 1 1 1 7 7 13 6 6 6 16 16 33 7 7 7 35 35 36 10 10 14 13 13 17 13 13 18 14 14 19 15 15 19 17 17 18 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 38 7 25 25 6 8 9 8 9 9 4 20 21 20 21 21 11 22 23 22 23 23 10 12 24 12 24 24 26 27 28 27 28 28 29 30 31 30 31 31 7 13 32 13 32 32 16 33 34 33 34 34 35 36 37 36 37 37 14 15 15 17 39 39 18 40 40 19 41 41 19 42 42 18 43 43 110.5135 113.2397 109.1455 108.8677 111.93 109.786 107.7939 108.2029 110.0028 109.0945 112.2964 106.9393 112.7788 108.5554 109.6543 106.3215 113.9908 108.8323 109.4897 109.4256 109.6583 105.0586 106.0406 111.7199 111.998 112.2746 106.4035 108.3143 111.2547 112.0922 111.5073 107.506 106.1896 108.0104 112.3652 111.2056 111.452 107.3698 107.3332 106.8321 102.3372 111.9473 106.664 114.7854 111.1337 109.5284 111.0285 110.2224 110.6491 109.5608 109.5819 105.6559 110.3511 111.53 112.1469 107.2321 107.4451 107.917 118.7209 121.4002 119.8789 119.9273 119.7067 120.355 119.9704 119.8001 120.2241 120.1651 119.8834 119.9514 120.1512 119.8245 120.0238 119.8953 120.0169 120.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 3 3 16 16 11 11 38 38 -1 -2 180.0394 estimate D2E/DX2|estimate D2E/DX2 180.0436 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 38 38 38 7 7 7 25 25 25 5 5 5 25 25 25 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 4 22 22 22 23 23 23 2 2 2 12 12 12 24 24 24 2 2 2 10 10 10 24 24 24 1 1 7 7 32 32 10 10 15 15 10 10 14 14 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 13 32 4 20 21 4 20 21 10 12 24 10 12 24 2 20 21 2 20 21 2 20 21 11 22 23 11 22 23 11 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 33 34 16 33 34 16 33 34 1 13 32 1 13 32 1 13 32 35 36 37 35 36 37 35 36 37 14 15 14 15 14 15 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 43 -179.7131 -56.2917 63.4973 -164.3449 76.6801 -39.8405 -42.9034 -161.8784 81.601 -176.2832 -53.6627 68.0547 62.1193 -175.2603 -53.5428 59.806 177.8282 -66.4081 -60.3737 57.6485 173.4122 -179.0969 -61.0746 54.6891 56.9316 179.3707 -66.3056 178.0314 -59.5295 54.7941 -62.8792 59.5598 173.8835 -60.1837 179.404 58.1649 177.3969 56.9846 -64.2546 57.7345 -62.6778 176.0831 -59.2501 -179.6417 61.2688 63.043 -57.3486 -176.4381 -178.4146 61.1938 -57.8957 178.4887 56.8963 -59.6008 56.3755 -65.2169 178.286 -58.3657 -179.958 63.5448 -143.7581 94.7485 -30.2271 93.9738 -27.5195 -152.4951 -24.3568 -145.8502 89.1742 -167.2462 -48.168 73.0054 -48.2607 70.8175 -168.0091 68.9352 -171.9867 -50.8132 167.0862 -12.8886 -76.8228 103.2025 48.99 -130.9847 -178.9237 2.2789 1.0514 -177.7459 178.7719 -2.0731 -1.2026 177.9524 -0.1683 179.9358 178.6211 -1.2747 0.4714 -179.7555 -178.68 1.0931 -0.5642 179.7102 179.3316 -0.394 0.4129 -179.8618 -179.3598 0.3656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 11657 LenP2D= 36969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.66D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00231 0.00257 0.00275 0.00329 0.00336 0.00384 0.00412 0.00497 0.00626 0.00984 0.01511 0.01957 0.02030 0.02086 0.02105 0.02111 0.02111 0.02114 0.02118 0.02130 0.03404 0.03853 0.04118 0.04597 0.04703 0.04854 0.04964 0.05020 0.05162 0.05227 0.05312 0.05421 0.05464 0.05496 0.05515 0.05559 0.05628 0.05748 0.05762 0.05953 0.06418 0.08204 0.08558 0.08655 0.09449 0.11798 0.12310 0.13016 0.14568 0.14840 0.15304 0.15685 0.15838 0.15939 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16026 0.16045 0.16078 0.16088 0.16318 0.16556 0.17368 0.17824 0.18051 0.20214 0.21988 0.21990 0.22037 0.22867 0.23493 0.23729 0.24306 0.24899 0.26868 0.27135 0.28320 0.28638 0.28838 0.29508 0.30784 0.30887 0.31531 0.31595 0.31853 0.32042 0.32186 0.32414 0.32671 0.32722 0.32785 0.33080 0.33815 0.33832 0.34028 0.34129 0.34146 0.34192 0.34405 0.34451 0.34490 0.34687 0.34813 0.34979 0.34986 0.35051 0.37449 0.39875 0.41726 0.41753 0.42842 0.45260 0.45629 0.45855 0.46689 0.51828 1.21043 RFO step: Lambda=-1.47254492D-08. 1 2 0.00089768 0.00000032 0.00000018 0.00000000 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 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 2.78557 1.87277 2.79360 2.81300 1.94880 2.25577 2.94970 2.95090 2.93214 2.93108 2.08751 2.11909 2.94266 2.09163 2.09298 2.94980 2.90694 2.11406 2.09031 2.09082 2.08595 2.09117 2.09014 2.09001 2.88535 2.10864 2.78309 2.08977 2.09215 2.08488 2.08575 2.08653 2.67876 2.68031 2.66920 2.07130 2.67060 2.07030 2.67321 2.07095 2.67176 2.07126 2.07083 1.89429 2.03331 1.93147 1.91292 1.95324 1.90682 1.88628 1.87932 1.92837 1.90957 1.97195 1.88967 1.96546 1.87030 1.90848 1.85145 2.00474 1.89412 1.91210 1.89290 1.90440 1.84913 1.88200 1.95975 1.94940 1.96323 1.82363 1.88200 1.93003 1.93955 1.92670 1.88257 1.87947 1.90390 1.96188 1.93458 1.92779 1.88622 1.87160 1.87859 1.82520 1.95480 1.90501 2.01624 1.86875 1.88975 1.95728 1.92578 1.93422 1.89101 1.89019 1.86219 1.90469 1.93478 1.94524 1.90348 1.87474 1.89956 2.09881 2.10964 2.07474 2.10580 2.08662 2.09075 2.10400 2.08087 2.09830 2.09711 2.09179 2.09428 2.09828 2.09075 2.09415 2.08642 2.09800 2.09876 3.13785 3.12487 -3.06285 -0.86690 1.22556 3.03600 0.96736 -1.07412 -1.04693 -3.11557 1.12614 3.09141 -1.01934 1.09734 0.88191 3.05434 -1.11217 0.96541 3.04528 -1.23843 -1.11424 0.96563 2.96511 3.09260 -1.11071 0.88877 1.00450 3.12595 -1.14579 3.10030 -1.06143 0.95002 -1.09836 1.02310 3.03454 -1.12012 3.07284 0.95796 3.03816 0.94792 -1.16695 0.94170 -1.14853 3.01978 -1.02004 -3.13305 1.06956 1.12240 -0.99062 -3.07119 -3.09463 1.07554 -1.00504 -3.09680 1.07658 -0.98213 1.06426 -1.04554 -3.10425 -0.94241 -3.05221 1.17227 -2.81442 1.31189 -0.79423 1.29843 -0.85845 -2.96457 -0.73825 -2.89513 1.28193 -2.96993 -0.87316 1.24559 -0.84314 1.25363 -2.91081 1.15837 -3.02805 -0.90930 2.67351 -0.46462 -1.52254 1.62252 0.57215 -2.56598 3.13814 0.00319 -0.00684 3.14138 3.14090 -0.00754 0.00272 3.13747 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-0.00006 0.00003 0.00003 -0.00009 0.00000 0.00000 -0.00011 -0.00002 -0.00002 -0.00006 -0.00008 -0.00002 -0.00001 -0.00003 0.00003 -0.00004 -0.00006 0.00000 -0.00022 -0.00021 -0.00026 -0.00022 -0.00022 -0.00026 -0.00018 -0.00017 -0.00022 -0.00009 -0.00009 -0.00008 -0.00014 -0.00014 -0.00013 -0.00015 -0.00015 -0.00014 -0.00075 -0.00076 -0.00079 -0.00072 -0.00073 -0.00076 -0.00075 -0.00077 -0.00080 0.00038 0.00040 0.00038 0.00040 0.00042 0.00040 0.00045 0.00048 0.00046 -0.00019 -0.00016 -0.00020 -0.00019 -0.00016 -0.00020 -0.00023 -0.00020 -0.00024 -0.00098 -0.00107 -0.00097 -0.00106 -0.00099 -0.00108 -0.00007 -0.00019 0.00003 -0.00010 0.00007 0.00009 -0.00002 0.00000 -0.00003 -0.00002 0.00010 0.00011 0.00002 -0.00004 0.00000 -0.00006 0.00003 0.00008 0.00002 0.00007 -0.00002 -0.00007 0.00004 -0.00001 2.78557 1.87276 2.79359 2.81294 1.94881 2.25579 2.94964 2.95091 2.93218 2.93109 2.08752 2.11910 2.94266 2.09161 2.09300 2.94978 2.90696 2.11406 2.09032 2.09081 2.08596 2.09118 2.09015 2.09003 2.88531 2.10865 2.78309 2.08976 2.09215 2.08489 2.08577 2.08655 2.67874 2.68035 2.66921 2.07132 2.67061 2.07032 2.67322 2.07095 2.67177 2.07127 2.07083 1.89420 2.03329 1.93154 1.91302 1.95321 1.90687 1.88629 1.87933 1.92834 1.90956 1.97195 1.88971 1.96542 1.87036 1.90845 1.85144 2.00474 1.89410 1.91212 1.89290 1.90436 1.84918 1.88202 1.95973 1.94947 1.96322 1.82361 1.88196 1.93001 1.93956 1.92669 1.88257 1.87946 1.90394 1.96192 1.93453 1.92778 1.88622 1.87160 1.87861 1.82521 1.95475 1.90504 2.01629 1.86869 1.88978 1.95729 1.92579 1.93420 1.89101 1.89017 1.86222 1.90466 1.93474 1.94522 1.90354 1.87477 1.89956 2.09884 2.10962 2.07473 2.10581 2.08666 2.09069 2.10401 2.08087 2.09828 2.09711 2.09180 2.09427 2.09827 2.09075 2.09416 2.08642 2.09798 2.09877 3.13779 3.12458 -3.06243 -0.86644 1.22603 3.03653 0.96779 -1.07367 -1.04621 -3.11496 1.12677 3.09123 -1.01954 1.09713 0.88155 3.05397 -1.11255 0.96535 3.04532 -1.23840 -1.11433 0.96564 2.96511 3.09249 -1.11073 0.88874 1.00443 3.12587 -1.14581 3.10029 -1.06146 0.95004 -1.09839 1.02304 3.03455 -1.12034 3.07262 0.95770 3.03793 0.94771 -1.16721 0.94152 -1.14871 3.01956 -1.02013 -3.13314 1.06948 1.12225 -0.99075 -3.07132 -3.09479 1.07539 -1.00518 -3.09755 1.07582 -0.98292 1.06355 -1.04627 -3.10500 -0.94316 -3.05298 1.17147 -2.81404 1.31229 -0.79385 1.29882 -0.85803 -2.96417 -0.73780 -2.89465 1.28239 -2.97011 -0.87332 1.24539 -0.84332 1.25347 -2.91100 1.15814 -3.02825 -0.90954 2.67253 -0.46569 -1.52351 1.62145 0.57116 -2.56707 3.13808 0.00299 -0.00681 3.14128 3.14098 -0.00744 0.00270 3.13747 0.00652 -3.14064 -3.14159 -0.00557 0.00171 -3.14078 -3.13299 0.00771 -0.00202 3.13521 -3.13803 -0.00080 -0.00207 -3.13929 3.14042 0.00320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.004099 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.193003e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 10 38 5 7 25 16 5 6 8 9 20 21 11 22 23 10 12 24 26 27 28 29 30 31 13 32 16 33 34 35 36 37 14 15 17 39 18 40 19 41 19 42 43 1.4741 0.991 1.4783 1.4886 1.0313 1.1937 1.5609 1.5615 1.5516 1.5511 1.1047 1.1214 1.5572 1.1068 1.1076 1.561 1.5383 1.1187 1.1061 1.1064 1.1038 1.1066 1.1061 1.106 1.5269 1.1158 1.4727 1.1059 1.1071 1.1033 1.1037 1.1041 1.4175 1.4184 1.4125 1.0961 1.4132 1.0956 1.4146 1.0959 1.4138 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 7 5 5 5 6 6 8 2 2 2 4 4 20 4 4 4 11 11 22 2 2 2 10 10 12 4 4 4 26 26 27 4 4 4 29 29 30 1 1 1 7 7 13 6 6 6 16 16 33 7 7 7 35 35 36 10 10 14 13 13 17 13 13 18 14 14 19 15 15 19 17 17 18 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 38 7 25 25 6 8 9 8 9 9 4 20 21 20 21 21 11 22 23 22 23 23 10 12 24 12 24 24 26 27 28 27 28 28 29 30 31 30 31 31 7 13 32 13 32 32 16 33 34 33 34 34 35 36 37 36 37 37 14 15 15 17 39 39 18 40 40 19 41 41 19 42 42 18 43 43 108.5349 116.5003 110.6649 109.6024 111.9121 109.2526 108.0756 107.6772 110.4877 109.4102 112.9846 108.2699 112.6128 107.1604 109.3481 106.0803 114.8634 108.5252 109.5551 108.4551 109.1141 105.9473 107.8309 112.2855 111.6924 112.4849 104.4862 107.8304 110.5826 111.1281 110.3915 107.8632 107.6859 109.0857 112.4077 110.8433 110.4541 108.0723 107.235 107.6351 104.5762 112.0017 109.1493 115.5218 107.0713 108.2749 112.1441 110.3392 110.8228 108.3468 108.2999 106.6955 109.1305 110.8545 111.454 109.0615 107.4146 108.837 120.2527 120.8733 118.8738 120.6534 119.5545 119.791 120.5504 119.225 120.2234 120.1555 119.8505 119.9933 120.2227 119.7914 119.9859 119.543 120.2065 120.25 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 3 16 11 38 -1 179.7855 -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 38 38 38 7 7 7 25 25 25 5 5 5 25 25 25 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 4 22 22 22 23 23 23 2 2 2 12 12 12 24 24 24 2 2 2 10 10 10 24 24 24 1 1 7 7 32 32 10 10 15 15 10 10 14 14 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 13 32 4 20 21 4 20 21 10 12 24 10 12 24 2 20 21 2 20 21 2 20 21 11 22 23 11 22 23 11 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 33 34 16 33 34 16 33 34 1 13 32 1 13 32 1 13 32 35 36 37 35 36 37 35 36 37 14 15 14 15 14 15 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 -175.4887 -49.6699 70.2193 173.9499 55.4254 -61.5423 -59.9847 -178.5092 64.523 177.1247 -58.4039 62.8727 50.5297 175.0011 -63.7224 55.3139 174.4819 -70.9566 -63.8414 55.3266 169.8882 177.193 -63.639 50.9226 57.5534 179.1039 -65.6487 177.6341 -60.8155 54.4319 -62.9313 58.6192 173.8666 -64.1779 176.0606 54.8872 174.0735 54.312 -66.8613 53.9553 -65.8062 173.0205 -58.444 -179.5108 61.2812 64.3086 -56.7581 -175.9662 -177.3095 61.6238 -57.5843 -177.4335 61.6834 -56.2717 60.9779 -59.9052 -177.8603 -53.996 -174.879 67.1658 -161.2541 75.1658 -45.5059 74.3943 -49.1858 -169.8575 -42.2988 -165.8788 73.4494 -170.1643 -50.0285 71.367 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 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2.458899 1.412480 2.822723 7.921622 0.000000 4.264211 5.340737 10.088643 7.341356 6.528361 7.857263 4.739710 6.753523 8.666330 3.862129 8.739212 4.460588 2.458993 2.821303 1.413223 9.421153 2.443839 0.000000 5.114958 5.466508 9.776806 7.171915 6.643368 7.560573 5.237870 6.378680 8.555764 4.372688 8.599514 5.153237 2.845841 2.450242 2.451046 9.179956 1.414603 1.413834 0.000000 5.111807 2.104657 6.674224 2.161997 1.104663 3.515087 2.735556 2.693193 2.741168 4.168447 4.148057 2.643614 4.699923 4.982102 5.481774 5.529236 5.943139 6.371396 6.578793 0.000000 5.049293 2.172027 5.400104 2.203125 1.121376 2.923038 2.855853 3.505744 2.674441 4.242398 2.870621 3.473858 5.226269 5.553590 6.229808 4.246712 6.752412 7.321561 7.554221 1.778761 0.000000 7.513575 4.036850 3.619489 2.182162 3.530791 1.106842 5.500969 2.731134 2.767102 6.219485 2.177421 6.358918 6.644414 6.071239 7.922933 2.763766 6.926715 8.599170 8.161254 4.326014 3.892261 0.000000 5.921747 2.733037 3.554262 2.196110 2.874733 1.107558 4.142530 2.693748 3.513135 4.598453 2.186553 5.216556 5.035807 4.490207 6.380784 2.720886 5.491386 7.123419 6.746780 3.823980 3.387302 1.767886 0.000000 2.411341 2.167584 6.553324 4.317951 2.852897 4.754276 1.118711 5.092102 5.272176 2.135833 4.707536 2.161417 3.494245 4.403466 4.299760 5.646783 5.714241 5.636001 6.238088 3.161801 2.732316 5.852257 4.575001 0.000000 3.810237 1.031263 4.721245 2.760419 2.079646 2.664614 2.075905 3.416019 4.150034 2.581551 3.051735 3.401647 3.412817 3.446671 4.724799 3.840983 4.757154 5.752955 5.771361 2.974024 2.512320 3.707475 2.169957 2.486747 0.000000 6.829786 3.475278 7.033744 2.199512 2.818232 3.490192 4.570091 1.106143 2.731553 5.570086 4.801778 4.467342 5.512873 5.169308 6.299899 5.996209 5.677677 6.727571 6.447013 2.514512 3.781360 3.720395 3.747915 5.322633 4.094307 0.000000 7.576890 4.027994 5.990567 2.206646 3.513963 2.714017 5.412238 1.106412 2.836960 6.187750 4.209570 5.739919 6.147353 5.476067 7.163734 5.105700 5.966374 7.549048 7.011424 3.736042 4.372687 2.465191 2.951121 6.114617 4.229044 1.788441 0.000000 5.932303 2.659759 6.069207 2.195345 2.737723 2.807909 3.921855 1.103837 3.496603 4.516195 4.250018 4.285588 4.354905 3.730126 5.373150 5.171793 4.324044 5.804780 5.351689 2.970069 3.807967 3.174553 2.532254 4.792327 2.984406 1.784344 1.800358 0.000000 7.469409 4.151903 5.379138 2.222365 2.774423 2.869911 5.195070 3.517398 1.106597 6.522629 2.858407 5.609362 7.294820 7.298161 8.334267 4.227795 8.319881 9.245746 9.243048 3.120524 2.456816 3.196191 3.897193 5.188456 4.340534 3.758696 3.863837 4.375178 0.000000 8.341483 4.712627 5.641822 2.202268 3.498228 2.785025 6.000626 2.797343 1.106056 7.175627 3.464121 6.348538 7.633149 7.327881 8.685433 4.606241 8.125615 9.372235 9.120780 3.754161 3.712238 2.535387 3.775087 6.283795 4.889146 3.080037 2.651580 3.835239 1.790894 0.000000 7.561507 4.164990 6.713725 2.197258 2.768284 3.522562 5.165112 2.758226 1.105987 6.537006 4.165194 5.148774 7.004030 6.967534 7.859554 5.560763 7.777418 8.589832 8.555415 2.528685 3.000911 3.764425 4.360430 5.445461 4.685474 2.492907 3.179670 3.744977 1.781295 1.785430 0.000000 2.120626 2.554049 6.056055 4.907978 3.968800 4.795525 2.168957 5.273423 6.299735 1.115843 5.019232 3.503944 2.155209 2.674592 3.398916 5.460329 4.059439 4.569125 4.837054 4.554649 4.295032 5.776022 4.066628 2.520840 2.209052 5.809931 6.111302 4.539252 6.456407 7.077840 6.705083 0.000000 7.377162 4.322605 3.195827 2.905007 3.506895 2.201098 5.453567 4.311991 2.824388 6.424420 1.105857 6.402781 7.348972 7.220066 8.607990 2.101713 8.365898 9.592203 9.488837 4.388547 3.072614 2.517683 3.105058 5.310088 3.958729 5.032383 4.491117 4.848171 2.264729 3.045962 3.854462 5.979906 0.000000 5.701758 3.086513 3.194681 2.871950 2.760934 2.208219 4.013478 4.271547 3.498695 4.837386 1.107118 5.195176 5.915826 5.956617 7.187251 2.102052 7.233389 8.278488 8.303429 3.809790 2.276508 3.104797 2.584063 3.773233 2.544959 5.019660 4.777770 4.448760 3.096569 4.102174 4.368919 4.335202 1.775412 0.000000 2.665700 3.447597 8.809319 5.523046 4.091881 6.404360 2.167008 5.720152 6.420348 2.720481 6.794472 1.103273 3.143759 4.349302 3.075849 7.861329 5.237231 4.240881 5.197611 3.711134 4.394133 7.400646 6.168665 2.521731 4.213578 5.530361 6.816063 5.300997 6.615318 7.434749 6.195251 3.776342 7.341508 6.023364 0.000000 3.673595 2.713727 8.306177 4.390167 3.259864 5.425948 2.189387 4.212868 5.370269 2.933921 6.185588 1.103733 2.845026 3.550142 3.058578 7.316424 4.279293 3.884227 4.427211 2.736077 3.974128 6.286597 5.187966 3.090427 3.654003 3.929509 5.277438 3.761155 5.835174 6.269247 5.097998 3.847371 6.738058 5.666209 1.797446 0.000000 3.912456 2.886514 8.150083 4.288150 2.862423 5.417292 2.197256 4.655811 4.898878 3.531163 5.807939 1.104146 4.122475 4.981882 4.439633 7.074458 5.932328 5.487633 6.156747 2.219185 3.097407 6.360565 5.469525 2.462804 3.822195 4.347953 5.754221 4.562724 5.064589 5.948331 4.557486 4.345386 6.150666 5.132273 1.779188 1.795643 0.000000 0.991027 4.440009 8.327259 6.970161 5.742007 7.119803 3.279671 7.254342 8.243250 2.020823 7.262657 3.899929 2.596157 3.796605 2.793597 7.758216 4.806682 4.058901 4.917344 5.995796 5.956249 8.136838 6.467438 3.369259 4.457810 7.538852 8.199230 6.501090 8.347355 9.141885 8.436427 2.442984 8.128993 6.425038 3.439270 4.370718 4.827777 0.000000 4.112602 3.018143 6.339235 4.630878 4.320779 4.511951 3.460979 4.279866 6.174721 2.751819 5.403310 4.320973 2.177981 1.096086 3.436007 5.795833 2.175985 3.917385 3.441582 4.795617 5.129570 5.171521 3.546548 4.347897 2.818502 4.879099 4.876341 3.242737 6.712065 6.687847 6.560423 2.476722 6.398890 5.191870 4.857328 3.992682 5.203397 4.234932 0.000000 2.527562 4.678253 9.665245 7.021485 5.835010 7.596600 3.556069 6.872217 8.238392 2.759614 8.152244 3.223089 2.174702 3.433134 1.095557 8.925051 3.918259 2.180862 3.444470 5.675552 6.354868 8.527442 7.002934 4.151623 5.142741 6.839762 7.850012 6.086471 8.586387 9.124630 8.151245 3.730532 8.937711 7.457458 2.596233 3.181456 4.234035 2.482999 4.339015 0.000000 5.874851 5.153225 8.431135 6.359125 6.267371 6.425162 5.489035 5.448059 7.809307 4.729223 7.589929 5.824537 3.448878 2.176470 3.918611 7.964105 1.095897 3.438315 2.179916 6.453192 7.244741 6.818035 5.505268 6.512528 5.196806 5.799154 5.811229 4.362026 8.566267 8.162917 8.016383 4.759291 8.522104 7.537669 6.220266 5.107183 6.744427 5.771661 2.502533 5.014144 0.000000 4.899164 6.280032 11.157610 8.274648 7.403074 8.877325 5.556414 7.665086 9.536596 4.737601 9.749590 5.071314 3.449081 3.917358 2.176639 10.472452 3.438546 1.096065 2.179284 7.141821 8.168104 9.625609 8.180160 6.389697 6.753895 7.534757 8.473149 6.759279 10.113500 10.266605 9.374702 5.520423 10.572502 9.254166 4.678524 4.509551 6.036647 4.639884 5.013442 2.509285 4.346288 0.000000 6.178202 6.468783 10.650504 8.005755 7.582385 8.405794 6.300850 7.071396 9.357317 5.468517 9.524790 6.128532 3.941672 3.443837 3.444824 10.082593 2.182153 2.181927 1.095835 7.468801 8.535814 8.921165 7.590005 7.315975 6.780430 7.086054 7.607876 6.058183 10.108751 9.855674 9.318924 5.910412 10.404150 9.292331 6.159934 5.326086 7.092101 5.933590 4.346976 4.351234 2.513774 2.513690 0.000000 0.5291504 0.1752720 0.1724889 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= 231 231 231 231 231 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 11785 LenP2D= 37368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.04D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.285270510600 -807.383993855885 -0.098723345285 -807.614730925496 -0.230737069611 -807.001136912179 0.613594013316 -807.609505124393 -0.608368212213 -807.686088874061 -0.076583749668 -807.686311448639 -0.000222574578 -807.686398020953 -0.000086572314 -807.686410568725 -0.000012547772 -807.686461189736 -0.000050621010 -807.686461558647 -0.000000368911 -807.686461611055 -0.000000052408 -807.686462021582 -0.000000410527 -807.686462075130 -0.000000053548 -807.686462076892 -0.000000001762 -807.686462077007 -0.000000000116 -807.686462077041 -0.000000000033 -807.686462077 17 8.040945713584e+02 -4.707985027857e+03 1.681231453348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.61434812e-01 1.28293361e+00 -3.88083608e-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 43 8 7 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 0.000456291 -0.005758496 0.020802547 -0.003044057 0.008236609 0.011190927 -0.044277093 -0.073494013 -0.000833794 0.002943999 0.003854045 0.001319477 0.007630226 0.001791089 -0.010264333 0.002510240 0.000740954 -0.008983587 -0.006530141 -0.003046653 -0.012103773 0.005303386 -0.001433056 -0.002311792 -0.001348975 0.000828184 -0.001375544 -0.006524090 -0.004432724 0.005895402 0.003177664 0.009200148 0.010450375 0.003496698 0.002879649 0.000152610 -0.010489718 -0.003439641 -0.002249208 -0.005553346 0.000017830 -0.005358596 0.000872741 -0.003393137 0.007698417 0.037831710 0.064068080 0.005094523 -0.000897762 0.004384125 -0.009027827 0.008503703 0.000062890 0.004482859 0.009080345 0.003724747 -0.004631066 -0.004869412 -0.002951462 0.001076895 -0.001734838 -0.001485948 0.004426454 0.000631842 0.000853256 0.001442246 -0.001232106 -0.000821842 0.000754945 0.002631832 0.001004572 -0.006126758 0.001018417 -0.003419067 -0.000590575 0.002365162 0.006419128 0.000676309 -0.007605719 -0.000207570 -0.003791218 0.002644963 -0.004211045 -0.000238296 -0.001576634 0.000267257 0.007693624 -0.005484018 -0.000778861 -0.004511929 0.004491454 0.004780981 -0.000368779 -0.002527572 0.008685955 -0.002459730 0.001826434 -0.006160670 -0.002448035 -0.004305666 -0.001645813 -0.003301976 0.001435425 -0.001871558 0.002677945 0.000863770 0.000674242 -0.003657816 -0.005237236 0.003251622 0.003833619 0.007815027 -0.008620416 -0.002636888 -0.003124965 -0.000877058 -0.000718942 -0.000250430 -0.001350339 0.003165711 -0.000099596 0.001958557 -0.004756252 0.004580991 -0.000045254 0.002345959 0.004601052 0.001760706 -0.002434131 0.073494013 0.011109392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.699269738561 -807.699286352595 -0.000016614034 -807.699286317746 0.000000034849 -807.699286457491 -0.000000139745 -807.699286480086 -0.000000022595 -807.699286488685 -0.000000008599 -807.699286489205 -0.000000000520 -807.699286489200 0.000000000005 -807.699286489246 -0.000000000046 -807.699286489 9 8.033673975130e+02 -4.707580843136e+03 1.681464913453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766301 -14.013722 -13.988329 -9.960856 -9.949857 -9.949123 -9.934325 -9.925813 -9.924610 -9.917308 -9.916027 -9.908807 -9.908704 -9.908268 -9.907454 -9.906378 -9.893673 -9.881577 -9.878983 -0.935661 -0.837169 -0.833201 -0.778560 -0.761238 -0.715536 -0.701115 -0.676154 -0.670602 -0.625035 -0.622586 -0.602637 -0.598236 -0.547578 -0.544493 -0.508972 -0.493687 -0.477535 -0.467992 -0.451567 -0.447982 -0.429454 -0.421744 -0.412286 -0.405748 -0.399799 -0.395130 -0.385817 -0.383370 -0.374466 -0.369501 -0.350715 -0.343432 -0.334457 -0.330418 -0.328122 -0.325361 -0.319215 -0.315627 -0.307906 -0.306547 -0.300819 -0.298585 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1.858933 1.939056 2.060315 2.020985 1.926043 1.917872 1.968207 2.266242 2.077555 2.129784 2.706142 2.348512 2.105041 1.919720 1.965477 2.203840 1.881326 1.854279 2.845906 2.371100 2.592651 3.219498 2.675506 2.802986 2.577419 3.439845 3.179116 3.105259 2.959352 2.963393 2.980749 3.045098 3.070061 3.002326 2.964813 2.840876 3.021307 3.017101 2.940021 2.647415 2.846851 2.927316 2.681882 2.817513 2.808541 2.689038 2.670183 2.656887 2.656758 2.724935 2.617149 2.706628 2.634485 2.758630 2.715055 2.778393 3.003258 2.865286 3.018869 3.655167 2.735581 2.821229 3.019972 2.924857 2.966602 2.955564 3.763588 4.889777 57.408676 57.416490 57.413279 57.409459 57.406276 57.406844 57.405226 57.400041 57.401132 57.389533 57.391630 57.380901 57.388750 57.394640 57.382234 57.382665 80.061131 80.071346 105.847425 8.033673975130D+02 PT4971.900S 2017-11-15T13:40:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N 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 -0.453965 -0.337007 0.011883 0.323237 -0.400192 -0.453010 -0.050632 -0.735770 -0.758585 -0.260406 -0.465960 -0.751602 0.411696 -0.397991 -0.434512 -0.178224 -0.233142 -0.230950 -0.244587 0.218539 0.184259 0.236512 0.212362 0.229131 0.242710 0.216127 0.210606 0.233951 0.210791 0.222919 0.224385 0.195357 0.256195 0.264662 0.252656 0.240825 0.224651 0.344049 0.264867 0.264713 0.229073 0.229439 0.230940 0.00000 -9.94912 -9.93432 -9.92581 -9.92461 -9.91731 -9.91603 -9.90881 -9.90870 -9.90827 -9.90745 -9.90638 -9.89367 -9.88158 -9.87898 -0.93566 -0.83717 -0.83320 -0.77856 -0.76124 -0.71554 -0.70112 -0.67615 -0.67060 -0.62504 -0.62259 -0.60264 -0.59824 -0.54758 -0.54449 -0.50897 -0.49369 -0.47753 -0.46799 -0.45157 -0.44798 -0.42945 -0.42174 -0.41229 -0.40575 -0.39980 -0.39513 -0.38582 -0.38337 -0.37447 -0.36950 -0.35071 -0.34343 -0.33446 -0.33042 -0.32812 -0.32536 -0.31921 -0.31563 -0.30791 -0.30655 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-0.19561 -0.13636 -0.10142 0.01711 0.07935 0.05479 0.00232 -0.07194 -0.01149 -0.01204 -0.03342 -0.00385 0.02707 0.00911 0.05983 0.01374 -0.01476 -0.03828 0.00029 -0.01003 0.00103 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13235 0.85945 0.94389 0.92624 1.15276 1.19464 1.08948 0.35816 0.40116 0.39177 1.15936 0.83094 0.82927 0.80093 0.97321 0.95030 1.11761 0.18461 0.12170 0.36059 1.16044 0.82963 0.95292 0.74844 0.85259 1.01103 0.84675 0.21766 0.17499 0.22374 1.17440 0.81399 0.72491 0.48935 0.85610 0.84355 0.85599 -0.04934 -0.01501 -0.04031 1.17434 0.81417 0.72713 0.67103 0.85440 0.87763 0.89456 0.10107 0.15932 0.15045 1.17433 0.81416 0.72349 0.66277 0.89801 0.87811 0.87031 0.19753 0.10809 0.12811 1.17440 0.81409 0.73400 0.55558 0.82899 0.88438 0.85950 0.05501 0.04273 0.06660 1.17426 0.81423 0.72324 0.71633 0.91215 0.91478 0.87719 0.19755 0.23169 0.16813 1.17426 0.81425 0.72273 0.72098 0.89241 0.89628 0.91534 0.18760 0.19755 0.22801 1.17445 0.81390 0.73636 0.65494 0.86788 0.90877 0.76502 0.08332 0.18391 0.08984 1.17422 0.81420 0.72529 0.65655 0.92797 0.84948 0.91689 0.16701 0.09809 0.13977 1.17422 0.81430 0.72439 0.70090 0.91178 0.87399 0.93344 0.20489 0.15364 0.25203 1.17440 0.81394 0.75576 0.39686 0.88896 0.78462 0.91057 -0.13891 0.13529 -0.15641 1.17440 0.81404 0.75341 0.54795 0.91511 0.78106 0.91348 0.19440 0.24857 0.05200 1.17438 0.81404 0.75050 0.54782 0.89662 0.77214 0.94474 0.06931 0.22256 0.21338 1.17467 0.81374 0.78741 0.33676 0.79485 0.90917 0.79251 0.20843 0.13884 0.20477 1.17442 0.81415 0.75549 0.52276 0.89469 0.77219 0.93671 0.00020 0.21647 0.14600 1.17442 0.81414 0.75486 0.52524 0.91569 0.77442 0.91358 0.16111 0.24189 -0.04313 1.17442 0.81417 0.75537 0.53570 0.90320 0.77318 0.92519 0.07528 0.22180 0.06276 0.51737 0.26000 0.51386 0.30333 0.51274 0.25573 0.51360 0.26432 0.51240 0.26911 0.50991 0.25322 0.51077 0.28223 0.51108 0.28578 0.50774 0.24115 0.51268 0.27831 0.51012 0.27093 0.51016 0.27176 0.51677 0.29527 0.50591 0.23198 0.50695 0.22964 0.50817 0.24704 0.50749 0.25689 0.51312 0.27030 0.48725 0.16657 0.51555 0.25905 0.51399 0.22281 0.51611 0.25771 0.51614 0.25827 0.51589 0.25546 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N 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 -0.449899 -0.328507 -0.018179 0.346358 -0.424083 -0.454903 -0.015290 -0.729551 -0.749398 -0.278391 -0.469486 -0.743559 0.434924 -0.394405 -0.405495 -0.161151 -0.233073 -0.232214 -0.241072 0.222631 0.182813 0.231536 0.222084 0.218490 0.236862 0.207003 0.203142 0.251107 0.209013 0.218950 0.218078 0.187957 0.262109 0.263409 0.244791 0.235616 0.216582 0.346180 0.225399 0.263198 0.226187 0.225590 0.228645 0.00000 6.87143454e-01 1.23753773e+00 1.06284509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7465 3.1455 0.2701 3.6080 -121.3058 -127.2404 -116.8719 -20.2657 -6.5192 -2.2890 0.5002 -5.4344 4.9342 -20.2657 -6.5192 -2.2890 162.0615 17.5887 -55.1129 75.6383 97.9884 18.4164 13.6332 -3.9920 13.3118 9.5914 -6822.1785 -1620.2952 -1397.5120 -394.1008 -121.3171 -199.7909 -43.6009 -77.5975 30.9403 -1731.8985 -1266.7978 -487.2273 -126.1159 -10.9899 6.5472 0 -807.6992865 3.097E-9 9.802E-6 0.3719022,-4.0403318,3.6684296,-15.0670521,-4.8468745,-1.7018009 C01 [X(C16H24N2O1)] 0.6871435 1.2375377 0.1062845 @ 0.000007200 0.000013017 0.000001563 0.000011404 -0.000010449 0.000019687 -0.000002081 -0.000021354 0.000000504 0.000004288 0.000003433 0.000010763 -0.000012610 0.000007833 -0.000017787 -0.000002844 0.000001023 0.000002759 -0.000026992 -0.000009911 -0.000005383 -0.000009795 -0.000009191 -0.000024171 -0.000001392 -0.000004632 -0.000004699 0.000008962 0.000009240 0.000013242 -0.000000221 0.000004373 -0.000004183 0.000018819 0.000019891 -0.000002777 -0.000009943 -0.000014886 -0.000002911 0.000006239 0.000002988 0.000032757 0.000003980 0.000012297 -0.000000045 -0.000006560 0.000019136 0.000040594 -0.000010151 -0.000013899 -0.000005495 0.000004564 -0.000005480 -0.000004611 0.000007342 -0.000009156 0.000002323 0.000005564 0.000007122 0.000000065 0.000004325 0.000004857 -0.000004247 -0.000000413 -0.000007972 0.000009525 0.000006161 -0.000007005 0.000010691 0.000012263 0.000013839 0.000002731 0.000000426 0.000001533 -0.000004981 -0.000000205 0.000002456 -0.000007474 0.000000933 -0.000009254 -0.000005783 0.000004662 -0.000010845 -0.000002122 -0.000003581 0.000004844 -0.000001459 0.000000671 -0.000008110 -0.000011427 0.000005813 0.000004633 -0.000008325 -0.000009020 0.000006383 0.000000655 0.000000861 0.000001507 0.000004237 0.000005176 0.000001336 0.000003787 0.000001568 0.000004566 -0.000002410 -0.000003169 0.000001966 -0.000016620 -0.000005984 0.000014052 -0.000008999 -0.000010658 0.000013719 0.000001722 -0.000004547 -0.000014095 -0.000004844 0.000003449 0.000005109 0.000003071 -0.000000694 -0.000014345 0.000000198 -0.000000027 -0.000000255 -0.000002392 -0.000003778 -0.000010315 -0.000007732 236.18399999999986 AuxInfo=1/0/N:12,8,9,19,17,18,11,14,15,6,16,5,7,13,10,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.2,14.3,17.1/rA:43ONN1CCCCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s4;s4;s1s7;s6;s7;s10;s13;s13;s3s11;s14;s15;s17s18;s5;s5;s6;s6;s7;s2;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000205857 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:12,8,9,19,17,18,11,14,15,6,16,5,7,13,10,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.2,14.3,17.1/rA:43ONN1CCCCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s4;s4;s1s7;s6;s7;s10;s13;s13;s3s11;s14;s15;s17s18;s5;s5;s6;s6;s7;s2;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17562.inp" -scrdir="/scratch/" chk=000205857-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 000205857 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 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000345 0.000093 0.078389 0.026365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.606845e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1415.0492586091 238 552 238 71 71 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:12,8,9,19,17,18,11,14,15,6,16,5,7,13,10,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.2,14.3,17.1/rA:43ONN1CCCCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s4;s4;s1s7;s6;s7;s10;s13;s13;s3s11;s14;s15;s17s18;s5;s5;s6;s6;s7;s2;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.684212 0.000000 7.882157 5.597539 0.000000 6.203816 2.534555 5.040028 0.000000 4.889361 1.478312 5.592050 1.560917 0.000000 6.462361 3.018337 3.551193 1.561549 2.587302 0.000000 2.401587 1.488573 6.655444 3.901363 2.522908 4.450836 0.000000 6.586870 3.043287 6.011602 1.551622 2.537949 2.513451 4.368148 0.000000 7.401753 3.859584 5.631786 1.551059 2.518853 2.557282 5.041251 2.532375 0.000000 1.474058 2.464852 6.939874 4.986921 3.844765 5.215173 1.560968 5.238947 6.314064 0.000000 6.576247 3.592627 2.666371 2.628318 3.119467 1.557188 4.768068 3.946881 3.138772 5.559636 0.000000 3.052229 2.513744 8.008838 4.438421 3.043759 5.389689 1.538288 4.638798 5.350946 2.576740 5.877250 0.000000 2.488075 3.171833 7.774689 5.462444 4.550516 5.776269 2.611842 5.269135 6.870368 1.526863 6.453144 3.039510 0.000000 3.762531 3.382319 7.369973 5.237305 4.719023 5.370258 3.436024 4.781844 6.736283 2.553749 6.268408 3.988620 1.417541 0.000000 2.872943 4.320027 9.182339 6.568768 5.564686 7.063977 3.494611 6.258618 7.884808 2.562343 7.766023 3.358484 1.418357 2.441905 0.000000 7.207141 4.621599 1.193704 3.923827 4.459845 2.514502 5.736756 5.023855 4.492866 6.222625 1.472748 7.011722 7.095186 6.776706 8.478926 0.000000 4.908754 4.612475 8.470487 6.174530 5.820810 6.374230 4.694995 5.408663 7.631906 3.856371 7.437210 4.950323 2.458899 1.412480 2.822723 7.921622 0.000000 4.264211 5.340737 10.088643 7.341356 6.528361 7.857263 4.739710 6.753523 8.666330 3.862129 8.739212 4.460588 2.458993 2.821304 1.413222 9.421153 2.443840 0.000000 5.114958 5.466507 9.776806 7.171915 6.643368 7.560573 5.237870 6.378680 8.555763 4.372688 8.599514 5.153237 2.845841 2.450242 2.451046 9.179955 1.414603 1.413835 0.000000 5.111807 2.104656 6.674223 2.161996 1.104662 3.515087 2.735556 2.693192 2.741168 4.168446 4.148056 2.643615 4.699923 4.982101 5.481774 5.529235 5.943138 6.371395 6.578793 0.000000 5.049293 2.172027 5.400104 2.203126 1.121376 2.923038 2.855853 3.505744 2.674441 4.242398 2.870621 3.473858 5.226269 5.553589 6.229808 4.246712 6.752411 7.321561 7.554220 1.778760 0.000000 7.513574 4.036850 3.619489 2.182161 3.530791 1.106841 5.500969 2.731134 2.767102 6.219484 2.177421 6.358918 6.644414 6.071239 7.922933 2.763766 6.926714 8.599170 8.161254 4.326013 3.892261 0.000000 5.921747 2.733038 3.554262 2.196109 2.874733 1.107558 4.142530 2.693747 3.513134 4.598453 2.186553 5.216556 5.035807 4.490206 6.380783 2.720886 5.491385 7.123418 6.746780 3.823979 3.387302 1.767886 0.000000 2.411342 2.167583 6.553323 4.317951 2.852897 4.754276 1.118710 5.092101 5.272175 2.135833 4.707535 2.161417 3.494245 4.403466 4.299760 5.646782 5.714240 5.636001 6.238088 3.161800 2.732315 5.852256 4.575000 0.000000 3.810237 1.031263 4.721245 2.760419 2.079646 2.664614 2.075905 3.416018 4.150034 2.581551 3.051735 3.401647 3.412817 3.446670 4.724799 3.840983 4.757154 5.752954 5.771361 2.974024 2.512320 3.707475 2.169957 2.486746 0.000000 6.829786 3.475278 7.033744 2.199511 2.818232 3.490192 4.570091 1.106142 2.731553 5.570086 4.801778 4.467342 5.512873 5.169307 6.299898 5.996208 5.677677 6.727571 6.447012 2.514512 3.781360 3.720394 3.747914 5.322632 4.094307 0.000000 7.576890 4.027994 5.990566 2.206645 3.513963 2.714017 5.412238 1.106413 2.836960 6.187750 4.209570 5.739920 6.147354 5.476066 7.163734 5.105700 5.966374 7.549049 7.011425 3.736042 4.372687 2.465191 2.951120 6.114616 4.229044 1.788441 0.000000 5.932303 2.659758 6.069206 2.195344 2.737722 2.807909 3.921855 1.103837 3.496602 4.516194 4.250017 4.285588 4.354906 3.730126 5.373150 5.171793 4.324044 5.804780 5.351689 2.970068 3.807966 3.174552 2.532253 4.792326 2.984406 1.784343 1.800358 0.000000 7.469409 4.151903 5.379138 2.222365 2.774423 2.869911 5.195070 3.517397 1.106597 6.522628 2.858406 5.609363 7.294820 7.298160 8.334267 4.227794 8.319881 9.245746 9.243048 3.120524 2.456816 3.196191 3.897192 5.188455 4.340534 3.758696 3.863837 4.375178 0.000000 8.341483 4.712626 5.641822 2.202267 3.498228 2.785025 6.000626 2.797343 1.106056 7.175626 3.464121 6.348538 7.633149 7.327880 8.685433 4.606242 8.125614 9.372234 9.120779 3.754161 3.712238 2.535387 3.775086 6.283794 4.889145 3.080037 2.651580 3.835238 1.790894 0.000000 7.561507 4.164990 6.713725 2.197258 2.768284 3.522562 5.165112 2.758226 1.105987 6.537006 4.165193 5.148774 7.004030 6.967533 7.859553 5.560763 7.777417 8.589832 8.555415 2.528685 3.000911 3.764425 4.360430 5.445460 4.685473 2.492907 3.179670 3.744977 1.781295 1.785430 0.000000 2.120626 2.554050 6.056055 4.907979 3.968801 4.795526 2.168958 5.273424 6.299735 1.115844 5.019232 3.503945 2.155209 2.674592 3.398916 5.460328 4.059438 4.569125 4.837054 4.554649 4.295032 5.776021 4.066628 2.520841 2.209052 5.809931 6.111302 4.539252 6.456408 7.077840 6.705083 0.000000 7.377162 4.322605 3.195827 2.905007 3.506894 2.201098 5.453567 4.311990 2.824388 6.424419 1.105857 6.402781 7.348972 7.220065 8.607990 2.101713 8.365897 9.592203 9.488836 4.388546 3.072614 2.517683 3.105058 5.310087 3.958729 5.032383 4.491117 4.848170 2.264728 3.045962 3.854462 5.979906 0.000000 5.701758 3.086513 3.194681 2.871950 2.760934 2.208219 4.013478 4.271547 3.498695 4.837386 1.107118 5.195176 5.915826 5.956616 7.187251 2.102051 7.233388 8.278488 8.303429 3.809790 2.276508 3.104796 2.584063 3.773233 2.544959 5.019660 4.777770 4.448759 3.096569 4.102174 4.368919 4.335202 1.775412 0.000000 2.665700 3.447597 8.809319 5.523047 4.091881 6.404360 2.167008 5.720152 6.420348 2.720481 6.794472 1.103273 3.143758 4.349302 3.075849 7.861328 5.237231 4.240881 5.197610 3.711134 4.394133 7.400645 6.168665 2.521731 4.213578 5.530361 6.816063 5.300997 6.615318 7.434748 6.195251 3.776342 7.341508 6.023364 0.000000 3.673596 2.713726 8.306177 4.390168 3.259864 5.425949 2.189387 4.212868 5.370269 2.933921 6.185588 1.103733 2.845026 3.550141 3.058578 7.316423 4.279293 3.884227 4.427211 2.736077 3.974128 6.286596 5.187966 3.090427 3.654003 3.929509 5.277439 3.761155 5.835175 6.269247 5.097998 3.847371 6.738058 5.666209 1.797446 0.000000 3.912456 2.886513 8.150083 4.288151 2.862423 5.417293 2.197255 4.655811 4.898878 3.531163 5.807939 1.104146 4.122475 4.981881 4.439633 7.074457 5.932328 5.487632 6.156747 2.219185 3.097407 6.360565 5.469525 2.462804 3.822195 4.347953 5.754221 4.562723 5.064590 5.948330 4.557486 4.345387 6.150666 5.132273 1.779188 1.795642 0.000000 0.991027 4.440008 8.327259 6.970161 5.742007 7.119804 3.279671 7.254342 8.243250 2.020824 7.262657 3.899929 2.596156 3.796605 2.793598 7.758215 4.806682 4.058900 4.917344 5.995795 5.956249 8.136838 6.467439 3.369259 4.457810 7.538852 8.199230 6.501090 8.347355 9.141885 8.436427 2.442984 8.128993 6.425038 3.439269 4.370718 4.827777 0.000000 4.112602 3.018143 6.339234 4.630878 4.320779 4.511951 3.460979 4.279866 6.174721 2.751819 5.403310 4.320973 2.177981 1.096086 3.436007 5.795832 2.175985 3.917385 3.441582 4.795616 5.129570 5.171520 3.546548 4.347897 2.818502 4.879099 4.876342 3.242738 6.712065 6.687847 6.560423 2.476722 6.398890 5.191870 4.857328 3.992682 5.203397 4.234932 0.000000 2.527562 4.678252 9.665244 7.021485 5.835010 7.596600 3.556069 6.872217 8.238391 2.759614 8.152243 3.223088 2.174701 3.433133 1.095557 8.925050 3.918259 2.180861 3.444470 5.675552 6.354868 8.527441 7.002933 4.151623 5.142740 6.839762 7.850013 6.086470 8.586387 9.124630 8.151244 3.730531 8.937711 7.457458 2.596233 3.181456 4.234035 2.482998 4.339015 0.000000 5.874852 5.153224 8.431134 6.359125 6.267371 6.425162 5.489035 5.448059 7.809306 4.729222 7.589929 5.824537 3.448878 2.176470 3.918611 7.964105 1.095897 3.438315 2.179917 6.453192 7.244741 6.818035 5.505268 6.512527 5.196805 5.799154 5.811229 4.362026 8.566267 8.162917 8.016383 4.759290 8.522104 7.537668 6.220266 5.107183 6.744427 5.771661 2.502533 5.014144 0.000000 4.899165 6.280032 11.157610 8.274649 7.403074 8.877325 5.556415 7.665087 9.536596 4.737601 9.749590 5.071314 3.449081 3.917358 2.176640 10.472452 3.438546 1.096065 2.179284 7.141821 8.168103 9.625608 8.180160 6.389697 6.753895 7.534757 8.473150 6.759279 10.113501 10.266605 9.374702 5.520423 10.572502 9.254166 4.678524 4.509551 6.036646 4.639884 5.013442 2.509285 4.346289 0.000000 6.178203 6.468784 10.650504 8.005755 7.582386 8.405794 6.300851 7.071397 9.357317 5.468517 9.524790 6.128533 3.941673 3.443838 3.444825 10.082594 2.182154 2.181928 1.095835 7.468801 8.535814 8.921165 7.590005 7.315975 6.780430 7.086054 7.607877 6.058183 10.108751 9.855674 9.318924 5.910412 10.404150 9.292331 6.159935 5.326087 7.092101 5.933590 4.346977 4.351234 2.513774 2.513690 0.000000 C16H24N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:12,8,9,19,17,18,11,14,15,6,16,5,7,13,10,4,3,2,1/E:(2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.2,14.3,17.1/rA:43ONN1CCCCCCCCCC3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s4;s4;s1s7;s6;s7;s10;s13;s13;s3s11;s14;s15;s17s18;s5;s5;s6;s6;s7;s2;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s1;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5291504 0.1752720 0.1724889 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 11785 LenP2D= 37368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.04D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.312791983554 -807.393824471617 -0.081032488063 -807.601585374371 -0.207760902754 -806.710099409308 0.891485965063 -807.580825676876 -0.870726267569 -807.698661046766 -0.117835369890 -807.698856446252 -0.000195399486 -807.699067734961 -0.000211288709 -807.699097970230 -0.000030235268 -807.699237894776 -0.000139924547 -807.699237378819 0.000000515957 -807.699238407972 -0.000001029152 -807.699238578831 -0.000000170859 -807.699238724067 -0.000000145236 -807.699238727208 -0.000000003141 -807.699238727376 -0.000000000168 -807.699238727437 -0.000000000061 -807.699238727 17 8.033673790402e+02 -4.707580880819e+03 1.681465004443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297830. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.51D+02 5.32D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 6.75D+01 2.53D+00. 129 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.68D-01 7.95D-02. 129 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 6.87D-05 8.45D-04. 61 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.42D-08 1.57D-05. 4 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.35D-12 7.86D-08. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 4.81D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 584 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.654 -17.330 160.683 -3.237 -6.196 177.073 326.214 -44.864 271.970 -22.818 -15.409 334.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3917.700S 2017-11-15T13:56:56.000+01:00 -18.76630 -14.01372 -13.98833 -9.96086 -9.94986 -9.94912 -9.93434 -9.92582 -9.92460 -9.91731 -9.91603 -9.90880 -9.90870 -9.90826 -9.90744 -9.90637 -9.89368 -9.88157 -9.87899 -0.93566 -0.83717 -0.83320 -0.77855 -0.76124 -0.71553 -0.70111 -0.67615 -0.67060 -0.62504 -0.62259 -0.60264 -0.59823 -0.54757 -0.54449 -0.50897 -0.49369 -0.47754 -0.46800 -0.45156 -0.44798 -0.42946 -0.42174 -0.41228 -0.40574 -0.39980 -0.39513 -0.38581 -0.38337 -0.37446 -0.36950 -0.35072 -0.34343 -0.33446 -0.33042 -0.32812 -0.32536 -0.31921 -0.31563 -0.30791 -0.30655 -0.30082 -0.29858 -0.29211 -0.28800 -0.28703 -0.27863 -0.27573 -0.23602 -0.22807 -0.21744 -0.17762 -0.04285 -0.03995 -0.01309 -0.01030 0.03623 0.04443 0.06738 0.07382 0.08676 0.09290 0.09334 0.09750 0.11038 0.11239 0.11607 0.12207 0.12432 0.12548 0.12627 0.13360 0.13694 0.14320 0.14596 0.15263 0.15744 0.16129 0.16402 0.16625 0.17208 0.17651 0.18598 0.18715 0.20113 0.20407 0.20583 0.20986 0.21955 0.22064 0.22711 0.23473 0.24352 0.24472 0.25096 0.25396 0.26823 0.27188 0.27620 0.28033 0.28335 0.29800 0.30253 0.30618 0.31675 0.32852 0.33676 0.34082 0.34629 0.35209 0.35406 0.35796 0.36469 0.36898 0.37107 0.37445 0.38116 0.38784 0.39325 0.39873 0.40450 0.41018 0.41581 0.41841 0.42809 0.43731 0.44242 0.45304 0.46017 0.47032 0.48026 0.48694 0.49251 0.50233 0.52341 0.53131 0.54342 0.54416 0.56995 0.58015 0.59786 0.60645 0.61306 0.63067 0.63801 0.64638 0.65998 0.67395 0.68789 0.70644 0.71883 0.74291 0.77453 0.79178 0.79859 0.82004 0.83007 0.86560 0.89866 0.90281 0.91021 0.92287 0.93716 0.94671 0.95915 0.96528 0.98754 0.99351 1.00685 1.01683 1.03804 1.04374 1.04581 1.05699 1.07949 1.08311 1.09197 1.11049 1.12139 1.12338 1.15174 1.15421 1.15988 1.18056 1.20201 1.20746 1.22626 1.26719 1.27082 1.28888 1.30042 1.30775 1.32446 1.34017 1.36478 1.40789 1.44072 1.50367 1.61177 1.73123 22.31450 22.43805 22.50407 22.53106 22.55454 22.57718 22.62358 22.63176 22.63390 22.65008 22.65499 22.66334 22.66607 22.68353 22.68680 22.77907 31.48409 31.53789 41.52616 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N 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 -0.449940 -0.328567 -0.018153 0.345833 -0.423543 -0.454657 -0.015491 -0.729555 -0.749324 -0.278336 -0.469552 -0.743524 0.435154 -0.394591 -0.405546 -0.161204 -0.232994 -0.232156 -0.241125 0.222572 0.182741 0.231533 0.222077 0.218540 0.236909 0.206973 0.203128 0.251115 0.209050 0.218964 0.218039 0.187950 0.262146 0.263378 0.244779 0.235621 0.216583 0.346184 0.225471 0.263158 0.226148 0.225549 0.228664 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 O N N C C C C C C C C C C C C C C C C -0.103755 -0.091658 -0.018153 0.345833 -0.018230 -0.001047 0.203049 -0.068339 -0.103271 -0.090386 0.055973 -0.046541 0.435154 -0.169121 -0.142388 -0.161204 -0.006847 -0.006607 -0.012461 0.00000 6.47728286e-01 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