Gaussian 09 GINC-KIMIK2023 CBGUSER 000040574 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:22,17,21,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,1,2/E:(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,20.1/rA:47OOO1NCCCCCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16081.inp" -scrdir="/scratch/" chk=000040574.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040574 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 5 17 14 21 14 10 11 14 6 7 13 8 10 23 9 11 24 12 25 26 12 27 28 29 30 31 32 33 34 15 16 18 35 19 36 37 38 39 20 40 20 41 42 22 43 44 45 46 47 1.4376 1.4205 1.37 1.4321 1.2299 1.4687 1.464 1.4025 1.5572 1.5568 1.5351 1.5483 1.5432 1.0958 1.5474 1.539 1.0978 1.5257 1.0966 1.097 1.526 1.0969 1.0976 1.0965 1.0886 1.0966 1.096 1.0966 1.0954 1.3931 1.393 1.3948 1.0864 1.3949 1.08 1.0961 1.0924 1.0916 1.3947 1.086 1.3949 1.0862 1.086 1.5139 1.0956 1.0956 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 5 14 10 10 11 1 1 1 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 12 12 25 7 7 7 12 12 27 4 4 4 6 6 29 4 4 4 7 7 31 8 8 8 9 9 33 5 5 15 2 2 3 13 13 18 13 13 19 1 1 1 37 37 38 15 15 20 16 16 20 18 18 19 2 2 2 22 22 43 21 21 21 45 45 46 1 2 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 21 11 14 14 6 7 13 7 13 13 8 10 23 10 23 23 9 11 24 11 24 24 12 25 26 25 26 26 12 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 9 33 34 33 34 34 15 16 16 3 4 4 18 35 35 19 36 36 37 38 39 38 39 39 20 40 40 20 41 41 19 42 42 22 43 44 43 44 44 45 46 47 46 47 47 111.4611 116.1384 117.6557 122.4645 119.0357 108.5311 108.0528 104.2894 104.9892 116.4434 114.2373 110.8733 111.337 111.894 110.7639 105.7987 105.9397 111.2109 110.555 109.8076 111.4755 105.8349 107.7849 113.9977 109.5425 109.8523 108.4816 109.0553 105.5613 114.3189 109.889 108.7456 109.2517 108.4794 105.7989 113.8865 109.2061 105.0925 108.0929 115.7145 104.3172 113.7427 106.4749 109.704 110.2966 109.9397 106.3774 112.7987 109.4604 109.7696 109.4452 109.7568 105.3394 119.8609 119.8816 120.2575 123.0483 112.6836 124.2678 119.8728 121.198 118.9284 119.8653 124.285 115.4395 106.0864 114.7816 113.4022 105.3539 105.3434 110.9468 120.0022 120.006 119.9916 120.0021 120.0689 119.9081 120.0 119.9992 119.9995 109.0089 109.44 109.4481 109.7363 109.7347 109.4581 110.9644 110.5872 110.5944 108.8564 108.8577 106.8671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 17 17 17 5 5 5 21 21 14 14 14 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 1 1 6 6 7 7 5 5 5 10 10 10 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 11 11 11 24 24 24 5 5 5 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 16 16 5 5 15 15 13 13 35 35 13 13 36 36 15 15 40 40 16 16 41 41 2 2 2 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 5 5 5 17 17 17 14 14 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 6 7 13 37 38 39 3 4 22 43 44 6 29 30 6 29 30 7 31 32 7 31 32 2 3 2 3 8 10 23 8 10 23 8 10 23 9 11 24 9 11 24 9 11 24 15 16 15 16 15 16 12 25 26 12 25 26 12 25 26 4 29 30 4 29 30 4 29 30 12 27 28 12 27 28 12 27 28 4 31 32 4 31 32 4 31 32 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 18 35 18 35 19 36 19 36 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 45 46 47 45 46 47 45 46 47 64.7557 178.094 -59.9969 178.9705 63.0796 -65.8866 -0.0004 -179.8462 179.9984 -59.9784 59.9722 40.0743 161.0009 -87.5813 -150.557 -29.6304 81.7874 -41.6008 80.085 -165.1918 148.6544 -89.6598 25.0634 10.6214 -169.2222 179.8494 0.0059 52.4636 176.2637 -65.3941 -62.8835 60.9166 179.2588 169.686 -66.5139 51.8283 -53.4226 -177.8205 63.3776 62.2558 -62.142 179.056 -168.981 66.6211 -52.1809 -57.7312 122.2458 -177.2668 2.7102 60.0027 -120.0203 55.9277 -65.8229 178.658 -68.1999 170.0495 54.5304 177.4375 55.6869 -59.8322 -50.7283 -172.2744 71.2326 73.1339 -48.4122 -164.9052 -172.5922 65.8616 -50.6313 -54.6282 -177.8764 66.7495 69.2481 -54.0002 -169.3743 -173.8308 62.921 -52.4531 53.5611 -65.9773 177.0239 -70.6853 169.7763 52.7775 173.5843 54.0459 -62.9529 -44.1885 -166.2967 78.5441 78.1462 -43.962 -159.1212 -167.3531 70.5386 -44.6206 43.5555 165.6724 -79.1842 167.1471 -70.7361 44.4074 -77.9688 44.1481 159.2915 179.9903 0.3148 0.0134 -179.6621 -179.9845 -7.6798 -0.0076 172.2971 -0.0119 -179.8429 179.671 -0.1601 0.0003 178.3401 -172.9622 5.3776 0.0047 -179.5854 179.8357 0.2456 0.0011 179.5912 -178.3414 1.2487 179.997 -59.0965 59.084 60.157 -178.9365 -60.756 -60.154 60.7525 178.933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14951 LenP2D= 47541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.17D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00344 0.00568 0.00582 0.00609 0.00990 0.01114 0.01222 0.01363 0.01443 0.01608 0.01638 0.02024 0.02119 0.02134 0.02158 0.02159 0.02160 0.02167 0.02180 0.02206 0.02230 0.02684 0.02816 0.03556 0.03829 0.04260 0.04331 0.04510 0.04606 0.04729 0.04964 0.05322 0.05389 0.05435 0.05479 0.05506 0.05661 0.05670 0.05731 0.05818 0.06516 0.06682 0.07050 0.07222 0.07650 0.08273 0.08463 0.08548 0.09349 0.09406 0.09542 0.09803 0.09824 0.09942 0.10657 0.10852 0.11131 0.11502 0.12389 0.13575 0.15438 0.15673 0.15906 0.15998 0.16000 0.16000 0.16001 0.16004 0.16013 0.16024 0.16068 0.16518 0.16809 0.18883 0.20455 0.21754 0.21995 0.22017 0.23362 0.24492 0.24751 0.25057 0.25093 0.25802 0.25960 0.26913 0.27214 0.27534 0.27953 0.28423 0.29083 0.29374 0.29967 0.30985 0.32190 0.33703 0.33906 0.33988 0.34017 0.34042 0.34056 0.34068 0.34084 0.34093 0.34108 0.34128 0.34174 0.34225 0.34232 0.34239 0.34301 0.34343 0.34470 0.34656 0.34919 0.35139 0.35256 0.35274 0.35301 0.35636 0.35704 0.36507 0.38784 0.41579 0.42252 0.42898 0.44994 0.46103 0.46425 0.46785 0.47105 0.48327 0.50548 0.88860 RFO step: Lambda=-2.83039197D-07. 1 2 0.00115507 0.00000092 0.00000060 0.00000038 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 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.83396 2.76656 2.67217 2.81332 2.38791 2.79370 2.79521 2.60315 2.95499 2.94924 2.91853 2.93773 2.94376 2.09612 2.93754 2.92730 2.09064 2.92847 2.09050 2.09418 2.92951 2.09368 2.08694 2.07993 2.09472 2.09764 2.08313 2.09290 2.08575 2.68593 2.68067 2.66548 2.06897 2.67182 2.06851 2.08228 2.09303 2.09731 2.67364 2.07106 2.66787 2.07107 2.07049 2.88392 2.08873 2.08818 2.08905 2.08580 2.08591 2.02111 1.99896 2.04901 2.15737 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1.89920 1.92109 1.86846 1.98936 1.89834 1.87681 1.91651 1.90425 1.87490 1.96282 1.88882 1.90109 1.91210 1.92041 1.87634 1.95196 1.91057 1.87587 1.91284 1.93051 1.88041 1.95196 1.90560 1.91912 1.90554 1.92151 1.85759 2.07699 2.14878 2.05314 2.14313 1.94718 2.19283 2.11803 2.08467 2.08017 2.11733 2.09848 2.06729 1.83657 1.95330 1.95810 1.90949 1.90197 1.90264 2.09862 2.08991 2.09463 2.09907 2.08855 2.09556 2.07981 2.10138 2.10196 1.86080 1.89777 1.89645 1.96114 1.96188 1.88409 1.91549 1.93545 1.93789 1.89092 1.89037 1.89249 1.16109 3.13926 -1.05029 3.11776 1.04554 -1.09969 -0.00442 3.12711 3.10142 -1.06352 0.98303 0.78268 2.89731 -1.35094 -2.47002 -0.35540 1.67954 -0.82927 1.29414 -2.95135 2.41780 -1.74197 0.29573 0.05349 -3.09851 3.08260 -0.06940 0.83521 3.01458 -1.22833 -1.11753 1.06184 3.10211 2.96773 -1.13608 0.90419 -0.94762 3.13713 1.10900 1.09546 -1.10297 -3.13110 -2.96864 1.11612 -0.91201 -1.14236 1.89762 2.97196 -0.27124 0.84097 -2.40224 1.00694 -1.10362 -3.13032 -1.15627 3.01636 0.98965 3.09760 0.98705 -1.03966 -0.90127 -3.00252 1.22139 1.25251 -0.84874 -2.90802 -2.98503 1.19690 -0.86238 -0.96003 -3.10467 1.15322 1.19872 -0.94592 -2.97122 -3.03045 1.10810 -0.91720 0.98895 -1.13316 3.07922 -1.18059 2.98048 0.90968 3.04032 0.91821 -1.15259 -0.81409 -2.92492 1.32632 1.29175 -0.81908 -2.85102 -2.94897 1.22339 -0.80856 0.78958 2.90044 -1.34948 2.92427 -1.24805 0.78522 -1.30833 0.80253 2.83580 3.07336 -0.04100 0.02781 -3.08654 -3.06685 0.06060 -0.02557 3.10188 -0.00981 3.13903 3.10461 -0.02973 0.00534 -3.13909 -3.12236 0.01640 -0.01123 3.13997 3.12309 -0.00889 0.01343 -3.13777 -3.12531 0.00666 -3.13660 -1.04805 1.05719 1.06917 -3.12547 -1.02023 -1.06037 1.02817 3.13341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000023 0.005143 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.893039e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 5 17 14 21 14 10 11 14 6 7 13 8 10 23 9 11 24 12 25 26 12 27 28 29 30 31 32 33 34 15 16 18 35 19 36 37 38 39 20 40 20 41 42 22 43 44 45 46 47 1.4997 1.464 1.4141 1.4887 1.2636 1.4784 1.4792 1.3775 1.5637 1.5607 1.5444 1.5546 1.5578 1.1092 1.5545 1.5491 1.1063 1.5497 1.1062 1.1082 1.5502 1.1079 1.1044 1.1007 1.1085 1.11 1.1023 1.1075 1.1037 1.4213 1.4185 1.4105 1.0948 1.4139 1.0946 1.1019 1.1076 1.1099 1.4148 1.096 1.4118 1.096 1.0957 1.5261 1.1053 1.105 1.1055 1.1038 1.1038 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 5 14 10 10 11 1 1 1 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 12 12 25 7 7 7 12 12 27 4 4 4 6 6 29 4 4 4 7 7 31 8 8 8 9 9 33 5 5 15 2 2 3 13 13 18 13 13 19 1 1 1 37 37 38 15 15 20 16 16 20 18 18 19 2 2 2 22 22 43 21 21 21 45 45 46 1 2 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 21 11 14 14 6 7 13 7 13 13 8 10 23 10 23 23 9 11 24 11 24 24 12 25 26 25 26 26 12 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 9 33 34 33 34 34 15 16 16 3 4 4 18 35 35 19 36 36 37 38 39 38 39 39 20 40 40 20 41 41 19 42 42 22 43 44 43 44 44 45 46 47 46 47 47 115.8009 114.5322 117.3998 123.6083 118.69 111.1454 103.6093 107.2072 105.9114 115.1923 113.2169 109.8643 110.8372 110.0687 112.4355 107.5303 105.9724 110.6842 109.5631 108.7675 113.5356 107.4504 106.6424 113.4296 108.3397 108.9148 108.8191 110.0821 107.0452 113.974 108.7538 107.5327 109.8277 109.1083 107.4234 112.4584 108.2108 108.9321 109.5771 110.0143 107.5082 111.8364 109.4759 107.4831 109.6112 110.5973 107.7285 111.8249 109.1775 109.9627 109.1865 110.0999 106.4346 119.0325 123.0914 117.6268 122.7946 111.5635 125.6391 121.3597 119.4641 119.1583 121.3201 120.2301 118.4451 105.2332 111.9187 112.2013 109.4005 108.9687 109.0048 120.2439 119.7364 120.0184 120.2667 119.6654 120.0677 119.1603 120.4021 120.4352 106.6187 108.7368 108.6569 112.365 112.4041 107.9501 109.7472 110.8935 111.0318 108.343 108.3141 108.4288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 17 17 17 5 5 5 21 21 14 14 14 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 1 1 6 6 7 7 5 5 5 10 10 10 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 11 11 11 24 24 24 5 5 5 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 16 16 5 5 15 15 13 13 35 35 13 13 36 36 15 15 40 40 16 16 41 41 2 2 2 43 43 43 44 44 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 5 5 5 17 17 17 14 14 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 6 7 13 37 38 39 3 4 22 43 44 6 29 30 6 29 30 7 31 32 7 31 32 2 3 2 3 8 10 23 8 10 23 8 10 23 9 11 24 9 11 24 9 11 24 15 16 15 16 15 16 12 25 26 12 25 26 12 25 26 4 29 30 4 29 30 4 29 30 12 27 28 12 27 28 12 27 28 4 31 32 4 31 32 4 31 32 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 18 35 18 35 19 36 19 36 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 45 46 47 45 46 47 45 46 66.5043 179.8371 -60.1906 178.6219 59.8932 -63.0186 -0.2342 179.1905 177.7638 -60.8669 56.3921 44.849 166.0262 -77.3801 -141.5569 -20.3798 96.214 -47.4906 74.1933 -169.0618 138.59 -99.7261 17.0188 3.0856 -177.5094 176.602 -3.993 47.8526 172.7211 -70.374 -64.0234 60.8451 177.75 170.0248 -65.1067 51.7983 -54.2902 179.755 63.5387 62.7721 -63.1827 -179.399 -170.0782 63.967 -52.2493 -65.5069 108.6158 170.2288 -15.6485 48.1258 -137.7515 57.703 -63.2297 -179.3354 -66.2397 172.8275 56.7218 177.4883 56.5555 -59.5502 -51.6579 -172.05 69.957 71.7432 -48.6489 -166.6419 -171.0539 68.554 -49.439 -55.035 -177.924 66.0429 68.6644 -54.2246 -170.2577 -173.6662 63.4448 -52.5883 56.6354 -64.9705 176.3936 -67.6729 170.7212 52.0853 174.1898 52.5839 -66.052 -46.6693 -167.6068 75.9683 73.9931 -46.9444 -163.3693 -168.9856 70.0769 -46.3479 45.2712 166.2035 -77.2881 167.5724 -71.4953 45.013 -74.9258 46.0065 162.5148 176.0514 -2.3966 1.608 -176.84 -175.6854 3.5163 -1.4852 177.7165 -0.5642 179.8664 177.8884 -1.681 0.3196 -179.8256 -178.896 0.9588 -0.6486 179.9085 178.9196 -0.5233 0.7691 -179.7882 -179.0851 0.3576 -179.6901 -60.0246 60.5929 61.278 -179.0565 -58.439 -60.7336 58.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,17,21,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,1,2/E:(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,20.1/rA:47OOO1NCCCCCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.319398 0.000000 6.410554 2.286323 0.000000 4.278663 2.307824 2.328537 0.000000 1.437597 5.070650 5.134976 2.959051 0.000000 2.431997 4.119526 4.829410 2.524742 1.557222 0.000000 2.424306 4.770142 4.228145 2.515206 1.556758 2.470308 0.000000 2.851531 4.408419 5.162450 3.160766 2.557401 1.548300 2.945983 0.000000 2.857220 5.022879 4.570285 3.139387 2.561460 2.944591 1.547406 2.541801 0.000000 3.803740 2.729203 3.654733 1.468722 2.560335 1.543236 2.929762 2.544204 3.577014 0.000000 3.787601 3.667369 2.817951 1.464043 2.544474 2.926219 1.538984 3.597033 2.550811 2.509322 0.000000 3.376803 4.363409 4.547557 3.031380 3.034112 2.578104 2.582209 1.525742 1.525951 3.147609 3.174408 0.000000 2.347879 5.704103 5.693630 3.650080 1.535081 2.628769 2.596542 3.961390 3.943262 3.199018 3.142152 4.533396 0.000000 5.655933 1.370024 1.229860 1.402522 4.359511 3.794988 3.752438 4.188983 4.132962 2.517070 2.470566 3.857825 4.984344 0.000000 2.877149 6.852482 6.480758 4.688202 2.535137 3.912569 3.159767 5.082488 4.517739 4.499768 3.819528 5.437515 1.393145 5.969824 0.000000 3.445567 5.504927 5.858360 3.848434 2.535306 2.929141 3.662789 4.454106 4.982539 3.091757 3.774108 5.273100 1.393033 5.034166 2.416026 0.000000 1.420514 6.982859 7.417096 5.149065 2.361958 2.876853 3.715134 3.412371 4.174708 4.308947 4.903224 4.373661 2.729784 6.525670 3.314414 3.408859 0.000000 4.174955 7.693095 7.315868 5.670368 3.819722 5.040514 4.464340 6.338013 5.882084 5.441891 4.868293 6.774827 2.412877 6.853361 1.394793 2.789797 4.325303 0.000000 4.585204 6.521777 6.770828 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0.28006 0.51889 0.27741 0.51651 0.25425 0.51493 0.23513 0.52527 0.23229 0.51976 0.23773 0.51312 0.23144 0.52009 0.27489 0.52049 0.24263 0.51881 0.22247 0.52604 0.22942 0.51792 0.24780 0.51681 0.25110 0.52207 0.27116 0.52070 0.24645 0.52152 0.24686 0.52058 0.24614 0.51836 0.26102 0.51833 0.26027 0.51202 0.27326 0.51304 0.26127 0.51301 0.26094 -1.2877 -0.3392 -3.1706 3.4389 -123.4343 -129.0410 -131.6504 3.1483 -9.3915 3.4512 4.6076 -0.9991 -3.6085 3.1483 -9.3915 3.4512 14.5770 -28.8199 1.0208 -9.7803 -32.3929 -18.0834 -38.9986 8.7487 -8.4781 14.7525 -5631.9301 -2166.7908 -1108.4780 -13.1179 -165.6991 83.6490 14.9440 -19.0791 15.0330 -1294.8708 -1265.9160 -543.0179 -1.4401 29.8488 23.6093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,17,21,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,1,2/E:(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,20.1/rA:47OOO1NCCCCCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.324741 0.000000 6.353033 2.351999 0.000000 4.308460 2.308452 2.350071 0.000000 1.499668 5.042634 5.111847 2.949722 0.000000 2.527073 4.073801 4.802001 2.524225 1.563715 0.000000 2.405436 4.741052 4.149252 2.508394 1.560668 2.493789 0.000000 2.877815 4.334884 5.045298 3.174424 2.552245 1.554581 2.969417 0.000000 2.798105 4.952750 4.372510 3.134937 2.562403 2.969643 1.554478 2.567290 0.000000 3.896806 2.717685 3.700579 1.478363 2.569984 1.557769 2.953597 2.586851 3.614095 0.000000 3.798128 3.690277 2.837990 1.479162 2.540529 2.949876 1.549059 3.651800 2.595975 2.527080 0.000000 3.375372 4.237776 4.307189 3.015450 3.041618 2.595005 2.603443 1.549680 1.550230 3.176788 3.227388 0.000000 2.450424 5.692801 5.742710 3.622363 1.544419 2.624193 2.592543 3.959099 3.947986 3.172016 3.090785 4.542648 0.000000 5.615045 1.414053 1.263626 1.377525 4.309909 3.744114 3.676195 4.096654 3.999108 2.517453 2.458020 3.685134 4.967897 0.000000 3.048160 6.720959 6.343129 4.526571 2.556569 3.927000 3.056354 5.108178 4.467375 4.412148 3.586130 5.423359 1.421335 5.797940 0.000000 3.490458 5.818662 6.304849 4.124690 2.605723 3.013858 3.821312 4.514925 5.112433 3.296518 4.003241 5.401818 1.418547 5.379358 2.429478 0.000000 1.464001 7.164526 7.537100 5.332279 2.510673 3.102690 3.782481 3.511415 4.169906 4.565877 5.033278 4.435245 2.950932 6.659906 3.626441 3.498851 0.000000 4.321495 7.665288 7.320143 5.596962 3.867524 5.091098 4.422546 6.390197 5.868219 5.419184 4.721175 6.797038 2.469082 6.799076 1.410509 2.813870 4.603008 0.000000 4.646516 6.888825 7.290618 5.279714 3.902592 4.425447 4.986446 5.927839 6.377440 4.557357 5.049599 6.782852 2.469097 6.448367 2.813244 1.413869 4.503299 2.437491 0.000000 4.994939 7.743268 7.752812 5.923505 4.404510 5.300731 5.236610 6.744735 6.703097 5.485199 5.355449 7.392079 2.862846 7.090395 2.449819 2.450361 4.987714 1.414831 1.411775 0.000000 7.745973 1.488745 2.732270 3.659122 6.488487 5.536354 6.038010 5.635644 6.108141 4.206167 4.898212 5.357459 7.139041 2.442142 8.101071 7.257390 8.623641 9.010780 8.261722 9.086370 0.000000 8.541327 2.417630 4.228296 4.720621 7.322224 6.143886 7.128932 6.208940 7.179583 4.850427 6.101569 6.211790 7.938637 3.723527 9.038157 7.835729 9.227305 9.895105 8.810238 9.794242 1.526105 0.000000 2.870496 4.687782 5.734155 3.431654 2.205890 1.109220 3.477134 2.164692 3.987826 2.146617 3.937937 3.524201 2.829604 4.594087 4.221558 2.758707 2.891568 5.206369 4.108469 5.169775 6.141569 6.525820 0.000000 2.647941 5.694145 4.788471 3.426669 2.184173 3.465454 1.106317 3.966531 2.161429 3.953788 2.145962 3.524617 2.769320 4.517593 2.678565 4.147128 4.033573 3.998869 5.105995 5.053642 6.936617 8.103019 4.340029 0.000000 2.520447 5.437739 6.078714 4.176120 2.792621 2.173188 3.422125 1.106246 2.915655 3.523053 4.429161 2.175157 4.173677 5.172554 5.235811 4.764529 2.884719 6.509033 6.137291 6.902604 6.732194 7.256899 2.449548 4.241853 0.000000 3.911512 4.082958 5.241218 3.542461 3.510564 2.182138 3.953806 1.108190 3.518173 2.794177 4.365692 2.192931 4.783822 4.207985 6.034062 5.096790 4.327126 7.250572 6.491569 7.454599 5.274278 5.608293 2.479325 4.999873 1.780610 0.000000 3.814787 5.113129 4.067603 3.459054 3.514975 3.937783 2.179750 3.513565 1.107926 4.292209 2.787939 2.189946 4.757959 4.021236 5.093824 5.963375 5.225996 6.452192 7.163783 7.379632 6.076934 7.288856 5.003015 2.500608 3.936730 4.336767 0.000000 2.436725 5.994776 5.470128 4.147450 2.817443 3.447626 2.161095 2.926977 1.104362 4.419341 3.514622 2.178004 4.175716 5.088439 4.554035 5.404738 3.746887 5.952537 6.630522 6.870382 7.173097 8.188239 4.303366 2.407492 2.848327 3.944229 1.783214 0.000000 4.693628 2.238476 3.874317 2.100956 3.518170 2.187943 3.883851 2.742428 4.238319 1.100653 3.427481 3.413226 4.202008 2.615674 5.489282 4.156722 5.234635 6.467789 5.382536 6.428438 3.648700 4.027830 2.526832 4.938953 3.734856 2.495018 4.869707 5.056549 0.000000 4.294478 3.212134 4.197646 2.116044 2.897277 2.199395 3.493408 3.530562 4.465144 1.108477 2.926802 4.226753 2.922774 3.072215 4.142002 2.655954 4.790862 4.907889 3.738448 4.747622 4.637806 5.186079 2.409521 4.326922 4.335848 3.738607 5.139998 5.211805 1.781640 0.000000 4.139764 4.204350 3.382930 2.124835 2.815838 3.433904 2.187689 4.454610 3.539690 2.910055 1.110023 4.254789 2.762856 3.047235 3.038200 3.552752 5.246242 3.947325 4.360106 4.529747 5.395158 6.556480 4.240289 2.425033 5.167560 5.164794 3.760638 4.320295 3.900557 2.884045 0.000000 4.594987 3.892005 2.358913 2.093512 3.507866 3.910728 2.194585 4.332500 2.798182 3.426587 1.102344 3.534157 4.108944 2.498985 4.392413 5.076242 5.931548 5.488572 6.054801 6.235823 4.846071 6.210599 4.951981 2.525784 5.121850 5.006039 2.535156 3.759388 4.167759 3.896357 1.786762 0.000000 3.959656 5.042431 5.104692 4.079599 3.959245 3.528834 3.532490 2.180755 2.181354 4.215802 4.265051 1.107516 5.496509 4.593228 6.323357 6.374243 4.911902 7.717344 7.762166 8.358513 6.007486 6.786427 4.322941 4.314072 2.418587 2.588050 2.594708 2.417785 4.311092 5.280303 5.310626 4.437526 0.000000 4.274035 3.338134 3.413855 2.544634 3.619614 2.977997 3.000565 2.188066 2.190309 2.993372 3.073323 1.103729 4.986716 2.839736 5.895499 5.740822 5.347550 7.218486 7.095683 7.748276 4.331192 5.254772 3.941534 3.971065 3.077021 2.447690 2.438805 3.078223 3.045635 4.079122 4.145227 3.208094 1.771015 0.000000 2.957119 7.002888 6.324167 4.713571 2.738740 4.267137 2.780491 5.195034 4.042156 4.846430 3.534161 5.238046 2.179394 5.935990 1.094849 3.425329 3.810710 2.166349 3.907477 3.435266 8.336001 9.390476 4.747934 2.052826 5.267820 6.215796 4.536241 4.007317 5.929320 4.786459 3.155909 4.140583 6.046960 5.767606 0.000000 3.748062 5.369034 6.254736 4.003696 2.835147 2.640531 4.148580 4.114530 5.245144 2.856345 4.262972 5.212127 2.184943 5.184729 3.430825 1.094606 3.612264 3.907991 2.161368 3.430077 6.805843 7.204786 2.094855 4.711691 4.416480 4.487729 6.154885 5.600088 3.497627 2.204960 4.001269 5.360715 6.156941 5.492591 4.343898 0.000000 2.050656 8.085335 8.350547 6.237258 3.407850 4.057293 4.449724 4.170419 4.597784 5.564791 5.839391 4.937749 3.903622 7.539203 4.331185 4.535954 1.101896 5.262925 5.433396 5.764373 9.518478 10.143720 3.902584 4.552844 3.342163 4.988078 5.595295 3.928747 6.201696 5.862325 6.106807 6.642747 5.212034 5.948963 4.317834 4.698660 0.000000 2.140241 7.517565 7.889271 5.636600 2.808691 3.546201 4.183449 4.315389 4.894035 4.821310 5.275799 5.271244 2.623527 7.002781 3.150911 2.927421 1.107586 3.853863 3.672332 4.090606 9.002288 9.593763 3.194336 4.307680 3.849084 5.093171 5.912482 4.567015 5.571268 4.792450 5.255871 6.238207 5.869763 6.090440 3.558133 3.217675 1.803250 0.000000 2.145457 6.845724 7.548491 5.293982 2.837553 2.825368 4.199318 3.094936 4.441439 4.305813 5.303512 4.313021 3.425266 6.554120 4.393413 3.668916 1.109851 5.349090 4.770677 5.519903 8.286400 8.727676 2.334001 4.692504 2.418949 3.682779 5.544810 4.147779 4.770875 4.579367 5.603584 6.241433 4.744597 5.172888 4.703644 3.441822 1.800272 1.805304 0.000000 5.038530 8.530322 7.954820 6.417348 4.729224 6.058877 5.071071 7.279756 6.469712 6.391373 5.385086 7.550919 3.456184 7.567165 2.173520 3.909747 5.370817 1.095959 3.433319 2.180443 9.830336 10.792488 6.239770 4.443256 7.361652 8.193228 6.941535 6.481911 7.461518 5.918152 4.585700 6.007582 8.431210 7.986008 2.487715 5.003824 5.883365 4.636223 6.220095 0.000000 5.529586 7.251467 7.903509 5.916282 4.779084 5.040192 5.928978 6.543995 7.276494 5.049949 5.890007 7.526343 3.455353 6.995883 3.909129 2.175777 5.218233 3.434156 1.095962 2.178223 8.574662 8.958672 4.549349 6.139381 6.767607 6.965324 8.088523 7.563174 5.720634 4.121048 5.207442 6.907128 8.502546 7.785220 5.003257 2.477750 6.153864 4.366526 5.315813 4.344395 0.000000 6.046011 8.648261 8.646852 6.913783 5.499964 6.368002 6.298433 7.825796 7.777635 6.486118 6.348976 8.484577 3.958489 8.022467 3.444110 3.445294 5.952664 2.184304 2.181901 1.095655 9.946334 10.620579 6.183444 6.058486 7.972911 8.509941 8.423613 7.933162 7.395883 5.675684 5.454874 7.183671 9.453905 8.821168 4.340063 4.333594 6.670244 4.987145 6.481504 2.517607 2.515904 0.000000 7.889276 2.120194 2.699900 3.973690 6.744431 5.845525 6.113385 5.684583 5.930876 4.691824 5.079453 5.150328 7.571295 2.710858 8.485226 7.861299 8.860473 9.499061 8.948093 9.713048 1.105309 2.198724 6.558977 6.990442 6.752465 5.339764 5.754326 6.980279 4.172271 5.307040 5.736974 4.848709 5.645987 4.059687 8.588611 7.453323 9.673394 9.347638 8.550561 10.276908 9.351193 10.620037 0.000000 8.228617 2.118949 2.634468 3.958992 6.886767 6.109181 6.345251 6.392994 6.589820 4.679356 5.024020 6.057369 7.363875 2.676155 8.198057 7.470961 9.160287 8.999654 8.344205 9.068272 1.105015 2.198984 6.740973 7.135032 7.499128 6.154153 6.471579 7.684639 4.304912 4.932405 5.349162 4.870457 6.782291 5.044435 8.438007 7.126447 10.084848 9.447597 8.915072 9.755000 8.651337 9.859858 1.787624 0.000000 9.590296 3.390227 4.857949 5.693165 8.374877 7.223835 8.093344 7.224933 8.084746 5.930110 7.015877 7.123517 8.995962 4.578652 10.056737 8.907502 10.309660 10.900508 9.850220 10.807827 2.165896 1.105478 7.626258 9.039777 8.268686 6.606457 8.097649 9.106165 5.126867 6.257038 7.467689 7.011245 7.627014 6.119103 10.379825 8.292498 11.212089 10.689787 9.812481 11.770937 9.982573 11.610630 2.547251 2.544202 0.000000 8.596955 2.670194 4.639799 4.826533 7.313526 6.130597 7.291201 6.431963 7.546707 4.757085 6.224279 6.642475 7.738956 3.995121 8.857987 7.452519 9.175283 9.591031 8.309354 9.343660 2.179160 1.103759 6.375685 8.252161 7.464372 5.848009 7.759892 8.543559 3.952267 4.864147 6.517747 6.470567 7.323034 5.771229 9.328236 6.783006 10.151558 9.426794 8.658516 10.514225 8.343290 10.103089 3.113363 2.549422 1.791189 0.000000 8.279814 2.677026 4.680293 4.845023 7.186993 5.875573 7.096544 5.734881 6.983864 4.777259 6.275053 5.832258 7.944424 4.023425 9.131911 7.852186 8.883558 10.068854 8.924051 9.978788 2.180945 1.103816 6.191134 8.133504 6.720258 4.990262 7.176794 7.921241 3.815633 5.251958 6.845962 6.458970 6.289329 4.938173 9.471667 7.134313 9.750182 9.334599 8.290389 11.007655 9.075556 10.854388 2.548080 3.114764 1.790909 1.790809 0.000000 0.4546116 0.1839498 0.1615664 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= 260 261 261 263 263 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14902 LenP2D= 47310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.82D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 264 264 264 264 264 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.587788148915 -979.613320774010 -0.025532625096 -979.902266999260 -0.288946225250 -979.844240365974 0.058026633286 -980.017576155749 -0.173335789776 -980.030754703327 -0.013178547577 -980.031284708121 -0.000530004795 -980.031396417249 -0.000111709127 -980.031402946741 -0.000006529492 -980.031733397730 -0.000330450989 -980.031733806157 -0.000000408427 -980.031734159220 -0.000000353063 -980.031734546898 -0.000000387678 -980.031734608183 -0.000000061285 -980.031734610599 -0.000000002415 -980.031734611041 -0.000000000442 -980.031734611091 -0.000000000050 -980.031734611131 -0.000000000040 -980.031734611 18 9.764138799647e+02 -6.207023479178e+03 2.289560475468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06617314e-01 -1.33445262e-01 -1.24740301e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005961171 0.025049065 0.014375730 -0.013875821 0.005377517 -0.030870645 0.016662203 -0.005712111 0.045592245 0.025234858 0.008262452 -0.001647715 0.011965249 -0.009379532 0.000919448 0.010323034 -0.009640311 0.003074095 0.002438201 0.005779512 -0.001076903 -0.003837700 0.001542798 -0.001636604 -0.006657242 0.004499724 -0.000315638 0.013552863 0.000734802 -0.002004811 -0.004392882 -0.009182179 0.003492239 0.009149365 0.000389653 0.001775075 0.036393657 0.007854438 0.000744570 -0.044036520 0.014286628 -0.016886463 -0.005198110 0.001958848 0.011227302 -0.010044414 -0.011697040 -0.011166494 -0.024563663 0.023304304 -0.015085753 -0.007626912 0.001272169 0.006736159 -0.002946997 -0.008051336 -0.005193961 -0.006691495 -0.013329273 -0.000028609 0.023474253 -0.007638985 0.002692772 -0.006601258 0.002502445 -0.007519226 -0.004857290 -0.004884815 -0.004842942 -0.005189127 -0.004685955 0.003627332 -0.007074662 0.002477489 -0.001562676 0.004338470 -0.003099050 -0.005731061 0.002885562 -0.001799376 0.006917527 -0.006295134 0.001976454 -0.000544555 0.005670449 0.002844663 -0.000374051 -0.011864751 -0.007391411 -0.006743136 -0.008899169 -0.006076859 0.005478781 0.004626626 0.001385522 0.001651279 0.000664837 0.007298911 -0.000684868 0.005087580 -0.004203878 0.000866623 0.000991444 0.006417910 0.002053917 0.008629696 0.004938784 -0.001543812 -0.003093179 0.006240771 0.001447865 -0.000356090 -0.011052538 0.000168211 0.006997873 -0.003944891 -0.008213646 -0.005198063 -0.000198560 0.004268266 0.001099132 -0.005185137 -0.004161615 -0.004052493 -0.005735727 0.000412633 0.002501230 0.002202807 0.007488714 0.000444852 -0.003949133 0.007223633 0.005972003 -0.002004947 0.001844705 -0.001746551 -0.005587936 -0.003444676 0.001957257 0.005833315 -0.002799263 0.045592245 0.010220382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -980.057827783014 -980.057887048415 -0.000059265401 -980.057885701276 0.000001347139 -980.058084160351 -0.000198459075 -980.058085671542 -0.000001511191 -980.058084939968 0.000000731574 -980.058085960867 -0.000001020899 -980.058085985012 -0.000000024145 -980.058085986716 -0.000000001704 -980.058085986948 -0.000000000232 -980.058085986978 -0.000000000030 -980.058085987001 -0.000000000023 -980.058085987 12 9.751154562133e+02 -6.163614252576e+03 2.268760500329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.785846 -18.758956 -18.727469 -14.024003 -10.025182 -9.961575 -9.945874 -9.930950 -9.928996 -9.922936 -9.918245 -9.912406 -9.912032 -9.911310 -9.910901 -9.909946 -9.908118 -9.903428 -9.889766 -9.887935 -9.881036 -9.880506 -0.989814 -0.925319 -0.907354 -0.857659 -0.783327 -0.752175 -0.709406 -0.697346 -0.692368 -0.679105 -0.661355 -0.633590 -0.621243 -0.591927 -0.566681 -0.559232 -0.550750 -0.529060 -0.522970 -0.501584 -0.481205 -0.469883 -0.456857 -0.436339 -0.425907 -0.420771 -0.418843 -0.415335 -0.407232 -0.392488 -0.390681 -0.382802 -0.378897 -0.374916 -0.373126 -0.365909 -0.359306 -0.355250 -0.349245 -0.346250 -0.342873 -0.331542 -0.325177 -0.319308 -0.312029 -0.310633 -0.308826 -0.301937 -0.294219 -0.289930 -0.279575 -0.266082 -0.262189 -0.244654 -0.235469 -0.232188 -0.230228 -0.210881 -0.202641 -0.190429 -0.049788 -0.043665 0.005596 0.055299 0.059815 0.067883 0.082738 0.087545 0.091633 0.094045 0.100194 0.108156 0.109637 0.115106 0.118961 0.122941 0.127207 0.129615 0.132737 0.133838 0.142683 0.147069 0.156465 0.158253 0.162821 0.169366 0.169540 0.172073 0.174975 0.178039 0.182482 0.187362 0.193559 0.194432 0.197297 0.197895 0.205285 0.207683 0.213251 0.216677 0.219113 0.228671 0.232061 0.236290 0.243809 0.247349 0.261866 0.265036 0.268025 0.274568 0.275089 0.277613 0.286126 0.287466 0.290715 0.296038 0.300260 0.313870 0.317209 0.318814 0.321289 0.329804 0.339787 0.347321 0.349091 0.358513 0.361712 0.372125 0.372713 0.379554 0.390472 0.399194 0.405945 0.408400 0.417923 0.423166 0.434889 0.438397 0.441245 0.451228 0.459572 0.465169 0.472597 0.478772 0.486495 0.494015 0.495899 0.500543 0.509869 0.516892 0.528664 0.547687 0.549392 0.571255 0.580856 0.584231 0.602913 0.611132 0.618773 0.623486 0.639102 0.663111 0.671867 0.696029 0.715692 0.724211 0.740169 0.764057 0.789292 0.801360 0.818940 0.828481 0.848921 0.867674 0.876154 0.888607 0.891458 0.904107 0.913607 0.924911 0.937847 0.944958 0.960402 0.962219 0.967988 0.980690 0.994400 1.017152 1.027461 1.035141 1.044788 1.058888 1.062365 1.072771 1.075995 1.084115 1.087165 1.093302 1.099273 1.124950 1.128674 1.134702 1.147826 1.161545 1.183962 1.195333 1.207114 1.211450 1.238263 1.248331 1.251315 1.280535 1.291398 1.322130 1.330549 1.363552 1.389087 1.412814 1.424193 1.478110 1.522352 1.575676 1.620977 1.697855 1.761720 1.823835 22.335279 22.407657 22.497757 22.513424 22.540041 22.556985 22.569494 22.582600 22.616848 22.624724 22.647108 22.668566 22.682404 22.694691 22.701789 22.732227 22.739430 22.782574 31.534436 41.535414 41.574423 41.600710 29.116203 29.117225 29.117696 22.045891 15.958366 15.959298 15.959952 15.958242 15.957278 15.957336 15.953988 15.955176 15.955941 15.955622 15.954094 15.957063 15.954077 15.956718 15.956632 15.957414 15.958045 15.957441 2.398151 2.417888 2.731890 1.969480 1.517911 1.508707 1.416441 1.498058 1.536805 1.607029 1.564374 1.601152 1.497526 1.690721 1.521435 1.395076 1.516182 1.482430 1.406478 1.460912 1.269755 1.408097 1.298423 1.187870 1.421067 1.084336 1.366135 1.137425 1.365562 1.219692 1.326359 1.273235 1.487928 1.396846 1.268969 1.235919 1.241146 1.271545 1.296297 1.508339 1.273998 1.378485 1.144924 1.273103 1.411246 1.202975 1.398983 1.390823 1.274982 2.029437 1.471911 1.447714 1.383499 1.794952 2.227075 1.165472 1.316530 2.432137 2.181357 1.934838 1.484999 1.389220 2.314762 2.050653 1.963743 1.234868 1.408737 1.447914 1.287002 1.311066 1.278468 1.265761 1.234728 1.349933 1.242257 1.286321 1.219058 1.368440 1.230909 1.431776 1.378472 1.474242 1.222807 1.213369 1.587308 1.294166 1.166161 1.452447 1.276574 1.358687 1.464584 1.497786 1.350728 1.295811 1.247583 1.333540 1.493772 1.370111 1.237397 1.507816 1.266181 1.452585 1.530237 1.728541 1.726306 1.399785 1.359649 1.567215 1.308764 1.525582 1.456109 1.510534 1.330084 1.429277 1.558070 1.363397 1.717706 1.441781 1.696948 1.801451 1.640480 1.764343 1.668177 1.686972 1.982211 1.928420 1.868228 2.114948 2.041185 1.808991 1.770275 2.102088 1.846388 2.238770 1.781387 2.238192 2.319425 2.282666 2.452329 2.174764 2.303055 2.086784 1.868201 2.055356 2.203911 2.076378 2.253092 1.898477 2.070496 2.215579 2.773567 2.262903 1.927898 1.983810 2.060009 2.240302 2.317415 2.232922 1.888138 2.841631 2.142469 2.066813 2.098781 2.371812 2.540979 2.326572 2.501911 2.581194 2.458422 2.631813 2.586364 2.253741 2.577739 2.929507 2.804970 2.707668 2.664164 2.967602 2.849654 2.996603 2.643975 2.891630 2.792868 2.963827 2.942977 2.977205 2.833210 2.788889 2.845976 2.902141 2.907307 2.951450 2.708460 2.560746 2.806211 3.035507 2.680599 2.830952 2.815782 2.764946 2.714628 2.845295 2.674009 2.722250 2.749335 2.789848 2.782592 2.740081 2.810918 2.773527 2.767534 2.847171 2.784653 3.032776 3.091500 3.273523 2.842556 3.050450 3.078396 3.338543 2.959396 3.217560 3.723700 5.129048 5.362174 5.481996 57.408192 57.393645 57.408911 57.412504 57.396538 57.405347 57.408958 57.408824 57.403812 57.384309 57.402935 57.386442 57.399580 57.401335 57.375451 57.394958 57.398627 57.381307 80.072547 105.847860 105.841804 105.840838 9.751154562133D+02 PT6887.600S Sun May 7 03:15:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.266608 -0.278752 -0.278097 -0.167377 0.300812 -0.236743 -0.202760 -0.446616 -0.447165 -0.462131 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13241 0.85930 0.94149 0.94721 1.15412 1.13067 1.11568 0.33531 0.37104 0.31138 1.13238 0.85933 0.94616 0.90299 1.00322 1.27558 1.14174 0.22023 0.47123 0.36624 1.13251 0.85921 0.96972 0.86022 1.23949 1.09103 1.05568 0.41113 0.41815 0.26820 1.15913 0.83113 0.81515 0.69124 0.95185 1.19122 0.95260 0.06081 0.42744 0.06974 1.17450 0.81368 0.72990 0.61445 0.82120 0.76824 0.90667 0.00166 -0.07863 -0.02666 1.17430 0.81400 0.71378 0.65080 0.85827 0.86723 0.89584 0.06376 0.03661 0.13639 1.17431 0.81397 0.71748 0.63880 0.88406 0.86230 0.87448 0.07790 0.02670 0.11816 1.17429 0.81415 0.72004 0.66409 0.90463 0.86610 0.88533 0.13798 0.11501 0.14996 1.17428 0.81419 0.72077 0.65725 0.89784 0.87174 0.89036 0.12938 0.14098 0.13710 1.17429 0.81414 0.72578 0.68802 0.92798 0.92364 0.79102 0.13001 0.17443 0.09374 1.17429 0.81416 0.72726 0.66869 0.86322 0.92173 0.85770 0.10706 0.17267 0.12739 1.17428 0.81423 0.72129 0.63360 0.89463 0.91590 0.84825 0.19493 0.17222 0.05920 1.17439 0.81381 0.74888 0.46113 0.84084 0.86129 0.88268 0.03135 -0.07535 -0.16059 1.17448 0.81430 0.79578 0.13742 0.85287 0.79621 0.83090 0.04912 0.16995 0.07052 1.17437 0.81398 0.75141 0.55806 0.84063 0.88359 0.89113 0.11541 0.15051 0.19336 1.17437 0.81398 0.75012 0.55804 0.85249 0.87138 0.89550 0.18738 0.09839 0.21106 1.17434 0.81430 0.74485 0.68692 0.87530 0.96877 0.79246 0.15804 0.21962 0.10510 1.17441 0.81411 0.75335 0.54343 0.84884 0.86639 0.89096 0.17480 0.05822 0.12938 1.17440 0.81409 0.75282 0.54147 0.83765 0.87583 0.89345 0.09838 0.16126 0.10972 1.17442 0.81415 0.75527 0.54355 0.84648 0.87983 0.87573 0.17248 0.14857 0.03149 1.17444 0.81423 0.75031 0.59235 0.67615 0.96582 0.93097 0.03024 0.19118 0.07939 1.17422 0.81436 0.72610 0.68094 0.91263 0.92927 0.87630 0.19597 0.22703 0.14118 0.51802 0.27503 0.51782 0.26076 0.51389 0.27406 0.51456 0.29217 0.51421 0.28949 0.51219 0.25906 0.51064 0.23849 0.51599 0.24634 0.51332 0.24614 0.50904 0.23758 0.51546 0.28665 0.51737 0.24780 0.51660 0.24728 0.51976 0.24451 0.51359 0.25652 0.51156 0.25877 0.51446 0.28514 0.51603 0.25689 0.51629 0.25680 0.51567 0.25397 0.51380 0.26343 0.51326 0.26063 0.50766 0.28215 0.50899 0.26392 0.50925 0.26544 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 44 45 46 47 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.298588 -0.319083 -0.305351 -0.150313 0.274981 -0.210976 -0.188161 -0.431580 -0.433892 -0.443047 -0.434176 -0.428518 0.421573 0.308460 -0.372466 -0.412713 -0.539688 -0.253895 -0.259077 -0.241964 -0.205069 -0.678007 0.206949 0.221420 0.212049 0.193272 0.196300 0.228754 0.250866 0.237665 0.240537 0.253377 0.197892 0.234834 0.236123 0.235733 0.229884 0.229672 0.200394 0.227081 0.226909 0.230359 0.222776 0.226114 0.210193 0.227090 0.225306 0.00000 -6.62211336e-01 -2.34543315e-01 -1.25485163e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6832 -0.5961 -3.1895 3.6553 -123.4062 -129.4690 -131.0246 3.1317 -9.1039 1.5295 4.5604 -1.5024 -3.0580 3.1317 -9.1039 1.5295 21.4098 -22.5925 1.4720 -17.5202 -36.6797 -21.4912 -45.7789 2.0567 -6.5943 10.6378 -5846.7159 -2126.8070 -1162.5925 -59.5821 -194.9049 12.1848 18.5158 -76.1269 24.2997 -1293.2522 -1306.9609 -536.4757 -16.0114 30.8882 6.4304 0 -980.058086 3.507E-9 4.148E-5 3.3905459,-1.1170111,-2.2735347,2.3283172,-6.7685432,1.1371618 C01 [X(C18H25N1O3)] -0.6622113 -0.2345433 -1.2548516 @ 0.000079638 -0.000012818 0.000053316 -0.000018435 0.000013651 -0.000054370 -0.000016523 0.000008677 -0.000005236 0.000045106 -0.000042760 0.000060326 -0.000096289 -0.000079442 0.000032757 -0.000014085 0.000116759 -0.000053516 0.000015973 0.000013570 0.000071271 0.000007862 -0.000051517 -0.000088908 -0.000045276 -0.000051877 0.000038172 -0.000021027 -0.000078633 0.000006464 -0.000022218 0.000038662 0.000039606 0.000008800 0.000043842 -0.000004392 0.000040449 0.000020106 -0.000169414 -0.000032384 -0.000003637 0.000032627 -0.000071566 -0.000045017 0.000113648 0.000086905 0.000047481 0.000042933 -0.000095137 -0.000078408 -0.000156540 0.000032734 0.000067974 0.000005768 -0.000004039 -0.000047282 0.000021691 0.000019048 -0.000026431 -0.000065081 0.000063650 0.000000894 0.000026656 -0.000012725 0.000012891 0.000020423 0.000016031 0.000001465 0.000012695 -0.000018209 -0.000017237 -0.000011714 0.000006243 -0.000015392 0.000022881 -0.000021816 0.000017207 0.000056083 0.000003738 0.000019094 -0.000033459 0.000003549 -0.000003115 0.000004300 -0.000031230 0.000023713 -0.000026802 0.000042485 0.000018440 0.000002781 -0.000011726 0.000006294 -0.000030936 -0.000013367 -0.000013913 -0.000035482 -0.000004444 -0.000011915 0.000025602 -0.000022812 0.000016612 0.000003512 0.000039220 0.000026779 -0.000023092 -0.000005411 -0.000018557 0.000004426 0.000003822 -0.000005816 0.000017031 0.000031752 0.000035341 0.000026861 0.000007678 0.000005839 0.000051119 0.000014548 -0.000034016 -0.000014966 -0.000004492 0.000014319 -0.000004768 0.000011732 -0.000008737 -0.000004980 -0.000012501 0.000000109 -0.000011182 -0.000005415 0.000025724 -0.000007727 -0.000008020 0.000022701 -0.000007662 0.000018870 0.000025565 0.000010092 0.000009314 0.000002811 0.000007192 278.1974999999998 AuxInfo=1/0/N:22,17,21,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,1,2/E:(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,20.1/rA:47OOO1NCCCCCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000040574 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,17,21,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,1,2/E:(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,20.1/rA:47OOO1NCCCCCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16915.inp" -scrdir="/scratch/" chk=000040574-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 000040574 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000292 0.000057 0.059382 0.014256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.606061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1939.6802181629 270 628 270 82 82 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 47 47 47 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 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,17,21,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,1,2/E:(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,20.1/rA:47OOO1NCCCCCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.324741 0.000000 6.353033 2.351999 0.000000 4.308460 2.308452 2.350071 0.000000 1.499668 5.042634 5.111847 2.949721 0.000000 2.527073 4.073801 4.802001 2.524224 1.563715 0.000000 2.405436 4.741051 4.149251 2.508394 1.560668 2.493789 0.000000 2.877815 4.334884 5.045298 3.174423 2.552244 1.554581 2.969417 0.000000 2.798105 4.952750 4.372510 3.134937 2.562403 2.969643 1.554477 2.567290 0.000000 3.896805 2.717685 3.700580 1.478363 2.569983 1.557768 2.953596 2.586850 3.614095 0.000000 3.798128 3.690277 2.837990 1.479162 2.540530 2.949877 1.549059 3.651800 2.595975 2.527081 0.000000 3.375372 4.237776 4.307189 3.015450 3.041618 2.595005 2.603444 1.549680 1.550231 3.176788 3.227388 0.000000 2.450424 5.692801 5.742710 3.622363 1.544420 2.624194 2.592543 3.959099 3.947987 3.172016 3.090785 4.542649 0.000000 5.615046 1.414053 1.263626 1.377526 4.309909 3.744114 3.676195 4.096654 3.999108 2.517453 2.458020 3.685134 4.967897 0.000000 3.048160 6.720959 6.343129 4.526570 2.556570 3.927001 3.056355 5.108178 4.467375 4.412148 3.586130 5.423359 1.421335 5.797940 0.000000 3.490458 5.818662 6.304849 4.124689 2.605723 3.013858 3.821311 4.514924 5.112433 3.296517 4.003242 5.401818 1.418547 5.379358 2.429478 0.000000 1.464001 7.164525 7.537100 5.332278 2.510673 3.102690 3.782480 3.511414 4.169906 4.565876 5.033278 4.435245 2.950931 6.659906 3.626441 3.498850 0.000000 4.321495 7.665288 7.320142 5.596962 3.867524 5.091098 4.422546 6.390196 5.868219 5.419183 4.721175 6.797038 2.469081 6.799076 1.410509 2.813870 4.603008 0.000000 4.646516 6.888825 7.290617 5.279714 3.902592 4.425448 4.986446 5.927838 6.377440 4.557357 5.049599 6.782852 2.469097 6.448367 2.813244 1.413869 4.503299 2.437491 0.000000 4.994939 7.743268 7.752811 5.923504 4.404510 5.300731 5.236610 6.744735 6.703096 5.485199 5.355449 7.392079 2.862846 7.090395 2.449818 2.450361 4.987714 1.414831 1.411774 0.000000 7.745973 1.488745 2.732270 3.659122 6.488487 5.536354 6.038010 5.635644 6.108142 4.206167 4.898213 5.357459 7.139042 2.442141 8.101072 7.257390 8.623641 9.010779 8.261723 9.086370 0.000000 8.541328 2.417631 4.228296 4.720622 7.322224 6.143887 7.128933 6.208941 7.179584 4.850428 6.101570 6.211791 7.938638 3.723527 9.038158 7.835729 9.227305 9.895105 8.810238 9.794242 1.526105 0.000000 2.870496 4.687782 5.734155 3.431654 2.205889 1.109220 3.477133 2.164692 3.987826 2.146616 3.937937 3.524201 2.829604 4.594086 4.221558 2.758707 2.891568 5.206369 4.108469 5.169775 6.141569 6.525820 0.000000 2.647941 5.694145 4.788471 3.426669 2.184173 3.465454 1.106317 3.966531 2.161429 3.953787 2.145961 3.524617 2.769320 4.517593 2.678565 4.147128 4.033573 3.998869 5.105995 5.053641 6.936617 8.103019 4.340029 0.000000 2.520446 5.437740 6.078714 4.176120 2.792620 2.173188 3.422125 1.106246 2.915655 3.523053 4.429161 2.175157 4.173677 5.172554 5.235811 4.764528 2.884719 6.509033 6.137291 6.902603 6.732195 7.256900 2.449548 4.241853 0.000000 3.911512 4.082958 5.241218 3.542461 3.510563 2.182138 3.953806 1.108191 3.518174 2.794176 4.365693 2.192931 4.783822 4.207985 6.034062 5.096789 4.327125 7.250571 6.491569 7.454598 5.274278 5.608294 2.479324 4.999873 1.780610 0.000000 3.814787 5.113129 4.067603 3.459054 3.514976 3.937784 2.179750 3.513565 1.107926 4.292209 2.787939 2.189947 4.757960 4.021236 5.093825 5.963375 5.225996 6.452192 7.163783 7.379632 6.076934 7.288857 5.003015 2.500608 3.936731 4.336768 0.000000 2.436726 5.994776 5.470128 4.147450 2.817444 3.447627 2.161095 2.926977 1.104362 4.419341 3.514622 2.178005 4.175716 5.088440 4.554036 5.404739 3.746888 5.952538 6.630523 6.870383 7.173098 8.188240 4.303366 2.407492 2.848328 3.944229 1.783214 0.000000 4.693628 2.238476 3.874317 2.100955 3.518170 2.187943 3.883851 2.742428 4.238319 1.100652 3.427481 3.413226 4.202008 2.615673 5.489282 4.156721 5.234635 6.467788 5.382535 6.428437 3.648700 4.027831 2.526832 4.938953 3.734856 2.495018 4.869708 5.056550 0.000000 4.294478 3.212134 4.197646 2.116044 2.897277 2.199395 3.493408 3.530562 4.465144 1.108477 2.926802 4.226753 2.922774 3.072215 4.142001 2.655953 4.790861 4.907888 3.738448 4.747621 4.637806 5.186079 2.409520 4.326922 4.335847 3.738607 5.139998 5.211805 1.781639 0.000000 4.139765 4.204350 3.382930 2.124835 2.815838 3.433904 2.187689 4.454610 3.539690 2.910055 1.110023 4.254790 2.762857 3.047235 3.038200 3.552753 5.246242 3.947325 4.360106 4.529747 5.395158 6.556481 4.240289 2.425033 5.167560 5.164794 3.760638 4.320296 3.900557 2.884045 0.000000 4.594987 3.892005 2.358913 2.093512 3.507866 3.910728 2.194585 4.332500 2.798182 3.426587 1.102344 3.534158 4.108944 2.498986 4.392413 5.076241 5.931548 5.488572 6.054801 6.235823 4.846071 6.210599 4.951981 2.525784 5.121850 5.006039 2.535156 3.759389 4.167758 3.896357 1.786762 0.000000 3.959656 5.042432 5.104692 4.079599 3.959245 3.528834 3.532490 2.180755 2.181354 4.215802 4.265051 1.107516 5.496510 4.593228 6.323357 6.374242 4.911901 7.717344 7.762166 8.358513 6.007487 6.786428 4.322941 4.314072 2.418587 2.588051 2.594708 2.417785 4.311093 5.280303 5.310627 4.437526 0.000000 4.274035 3.338134 3.413856 2.544635 3.619614 2.977997 3.000565 2.188066 2.190309 2.993372 3.073323 1.103728 4.986717 2.839737 5.895499 5.740822 5.347550 7.218486 7.095684 7.748276 4.331192 5.254773 3.941534 3.971065 3.077021 2.447691 2.438806 3.078224 3.045635 4.079122 4.145227 3.208095 1.771015 0.000000 2.957120 7.002889 6.324167 4.713571 2.738741 4.267138 2.780491 5.195034 4.042156 4.846430 3.534161 5.238046 2.179394 5.935991 1.094850 3.425330 3.810710 2.166350 3.907477 3.435267 8.336002 9.390477 4.747935 2.052826 5.267820 6.215797 4.536241 4.007317 5.929320 4.786459 3.155910 4.140583 6.046960 5.767606 0.000000 3.748063 5.369034 6.254735 4.003696 2.835147 2.640532 4.148580 4.114530 5.245144 2.856344 4.262972 5.212128 2.184943 5.184729 3.430825 1.094605 3.612264 3.907991 2.161368 3.430077 6.805843 7.204786 2.094855 4.711690 4.416480 4.487729 6.154886 5.600089 3.497627 2.204959 4.001269 5.360715 6.156942 5.492592 4.343899 0.000000 2.050656 8.085335 8.350548 6.237258 3.407850 4.057294 4.449724 4.170420 4.597784 5.564791 5.839391 4.937749 3.903622 7.539203 4.331186 4.535954 1.101897 5.262925 5.433396 5.764373 9.518479 10.143721 3.902584 4.552844 3.342163 4.988078 5.595296 3.928748 6.201697 5.862325 6.106807 6.642748 5.212034 5.948964 4.317834 4.698660 0.000000 2.140241 7.517565 7.889271 5.636599 2.808691 3.546201 4.183449 4.315389 4.894035 4.821309 5.275799 5.271245 2.623527 7.002781 3.150911 2.927420 1.107586 3.853862 3.672332 4.090605 9.002288 9.593763 3.194336 4.307679 3.849084 5.093171 5.912482 4.567016 5.571268 4.792449 5.255871 6.238207 5.869763 6.090440 3.558134 3.217675 1.803250 0.000000 2.145456 6.845724 7.548490 5.293981 2.837553 2.825368 4.199318 3.094936 4.441439 4.305812 5.303512 4.313021 3.425266 6.554119 4.393413 3.668915 1.109850 5.349089 4.770676 5.519903 8.286400 8.727676 2.334002 4.692504 2.418949 3.682779 5.544810 4.147779 4.770876 4.579367 5.603584 6.241433 4.744597 5.172888 4.703644 3.441822 1.800272 1.805303 0.000000 5.038531 8.530323 7.954820 6.417348 4.729225 6.058878 5.071072 7.279756 6.469712 6.391373 5.385086 7.550920 3.456184 7.567166 2.173520 3.909748 5.370818 1.095960 3.433319 2.180443 9.830336 10.792488 6.239770 4.443256 7.361652 8.193228 6.941535 6.481912 7.461518 5.918152 4.585700 6.007582 8.431211 7.986008 2.487716 5.003824 5.883365 4.636224 6.220095 0.000000 5.529586 7.251466 7.903508 5.916282 4.779083 5.040191 5.928977 6.543994 7.276494 5.049949 5.890006 7.526342 3.455352 6.995882 3.909128 2.175777 5.218233 3.434155 1.095961 2.178222 8.574662 8.958672 4.549349 6.139380 6.767606 6.965323 8.088522 7.563174 5.720633 4.121048 5.207442 6.907127 8.502545 7.785220 5.003257 2.477749 6.153864 4.366525 5.315812 4.344396 0.000000 6.046011 8.648260 8.646851 6.913782 5.499963 6.368001 6.298432 7.825795 7.777634 6.486117 6.348976 8.484577 3.958489 8.022467 3.444110 3.445294 5.952664 2.184303 2.181900 1.095655 9.946334 10.620579 6.183444 6.058486 7.972911 8.509940 8.423612 7.933163 7.395882 5.675683 5.454874 7.183671 9.453905 8.821168 4.340064 4.333593 6.670243 4.987144 6.481503 2.517607 2.515904 0.000000 7.889277 2.120193 2.699900 3.973690 6.744431 5.845525 6.113385 5.684584 5.930877 4.691825 5.079454 5.150329 7.571296 2.710858 8.485227 7.861299 8.860473 9.499061 8.948094 9.713048 1.105309 2.198724 6.558978 6.990443 6.752466 5.339765 5.754327 6.980279 4.172271 5.307040 5.736974 4.848710 5.645988 4.059688 8.588612 7.453323 9.673395 9.347638 8.550562 10.276909 9.351192 10.620037 0.000000 8.228616 2.118948 2.634468 3.958992 6.886766 6.109181 6.345251 6.392994 6.589820 4.679356 5.024020 6.057368 7.363875 2.676155 8.198057 7.470961 9.160287 8.999654 8.344204 9.068272 1.105014 2.198984 6.740973 7.135032 7.499128 6.154153 6.471579 7.684639 4.304912 4.932405 5.349162 4.870457 6.782291 5.044435 8.438007 7.126446 10.084848 9.447597 8.915071 9.755000 8.651336 9.859857 1.787624 0.000000 9.590297 3.390228 4.857949 5.693165 8.374877 7.223835 8.093344 7.224933 8.084747 5.930111 7.015878 7.123517 8.995963 4.578652 10.056738 8.907502 10.309660 10.900508 9.850220 10.807827 2.165896 1.105477 7.626258 9.039777 8.268686 6.606457 8.097650 9.106165 5.126867 6.257039 7.467689 7.011246 7.627014 6.119103 10.379826 8.292498 11.212090 10.689787 9.812481 11.770938 9.982573 11.610630 2.547251 2.544202 0.000000 8.596955 2.670194 4.639798 4.826533 7.313525 6.130597 7.291200 6.431962 7.546707 4.757085 6.224279 6.642474 7.738956 3.995120 8.857987 7.452518 9.175282 9.591030 8.309353 9.343659 2.179160 1.103759 6.375685 8.252161 7.464372 5.848009 7.759893 8.543560 3.952267 4.864147 6.517747 6.470567 7.323034 5.771229 9.328236 6.783005 10.151558 9.426794 8.658516 10.514225 8.343289 10.103089 3.113363 2.549422 1.791189 0.000000 8.279815 2.677026 4.680294 4.845023 7.186993 5.875573 7.096544 5.734882 6.983865 4.777260 6.275053 5.832258 7.944425 4.023425 9.131911 7.852186 8.883558 10.068854 8.924052 9.978788 2.180945 1.103816 6.191135 8.133504 6.720258 4.990263 7.176795 7.921242 3.815634 5.251959 6.845962 6.458971 6.289331 4.938174 9.471668 7.134313 9.750183 9.334599 8.290389 11.007655 9.075556 10.854388 2.548080 3.114764 1.790909 1.790809 0.000000 C18H25NO3 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 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,17,21,20,18,19,12,15,16,8,9,10,11,13,6,7,14,5,4,3,1,2/E:(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,20.1/rA:47OOO1NCCCCCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s4s6;s4s7;s8s9;s5;s2s3s4;s13;s13;s1;s15;s16;s18s19;s2;s21;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4546116 0.1839498 0.1615664 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= 16653 NPrTT= 83973 LenC2= 14902 LenP2D= 47310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.82D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.637759175824 -979.616270243830 0.021488931994 -979.902514913964 -0.286244670134 -979.833944376401 0.068570537563 -980.029067988454 -0.195123612053 -980.057020721964 -0.027952733510 -980.057691605914 -0.000670883951 -980.057898132397 -0.000206526483 -980.057915479838 -0.000017347441 -980.058089858378 -0.000174378540 -980.058089157598 0.000000700780 -980.058091104599 -0.000001947001 -980.058091618020 -0.000000513420 -980.058091658528 -0.000000040508 -980.058091660924 -0.000000002397 -980.058091661774 -0.000000000849 -980.058091661885 -0.000000000111 -980.058091661878 0.000000000008 -980.058091662 18 9.751154210566e+02 -6.163614215629e+03 2.268760484748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214247. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.56D+02 6.49D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 8.84D+01 2.61D+00. 141 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.61D-01 5.08D-02. 141 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 6.81D-05 5.30D-04. 79 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 9.70D-09 1.13D-05. 6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.06D-12 6.69D-08. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 6.44D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 651 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.699 18.637 192.815 -8.049 5.966 181.058 349.984 36.366 326.504 -17.939 27.059 357.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5960.800S Sun May 7 03:40:21 2017 -18.78585 -18.75895 -18.72747 -14.02401 -10.02518 -9.96157 -9.94587 -9.93095 -9.92899 -9.92294 -9.91825 -9.91241 -9.91203 -9.91131 -9.91090 -9.90995 -9.90812 -9.90343 -9.88976 -9.88794 -9.88104 -9.88051 -0.98982 -0.92531 -0.90736 -0.85766 -0.78333 -0.75218 -0.70941 -0.69735 -0.69237 -0.67910 -0.66135 -0.63359 -0.62124 -0.59193 -0.56668 -0.55923 -0.55075 -0.52906 -0.52297 -0.50159 -0.48121 -0.46988 -0.45686 -0.43634 -0.42591 -0.42077 -0.41884 -0.41533 -0.40723 -0.39249 -0.39068 -0.38280 -0.37890 -0.37492 -0.37313 -0.36591 -0.35931 -0.35525 -0.34925 -0.34625 -0.34287 -0.33154 -0.32518 -0.31931 -0.31203 -0.31063 -0.30883 -0.30194 -0.29422 -0.28993 -0.27957 -0.26608 -0.26219 -0.24465 -0.23547 -0.23219 -0.23023 -0.21088 -0.20264 -0.19043 -0.04979 -0.04367 0.00559 0.05530 0.05982 0.06788 0.08274 0.08754 0.09163 0.09404 0.10019 0.10815 0.10964 0.11511 0.11896 0.12294 0.12721 0.12962 0.13274 0.13384 0.14268 0.14707 0.15647 0.15825 0.16282 0.16937 0.16954 0.17207 0.17498 0.17804 0.18248 0.18736 0.19356 0.19443 0.19730 0.19790 0.20529 0.20768 0.21325 0.21668 0.21911 0.22867 0.23206 0.23629 0.24381 0.24735 0.26187 0.26503 0.26803 0.27457 0.27509 0.27761 0.28613 0.28747 0.29071 0.29605 0.30026 0.31387 0.31721 0.31882 0.32129 0.32980 0.33979 0.34732 0.34909 0.35851 0.36171 0.37212 0.37271 0.37955 0.39047 0.39919 0.40594 0.40840 0.41792 0.42316 0.43489 0.43840 0.44124 0.45123 0.45957 0.46517 0.47259 0.47877 0.48650 0.49401 0.49590 0.50055 0.50987 0.51689 0.52867 0.54769 0.54940 0.57126 0.58085 0.58424 0.60291 0.61113 0.61878 0.62349 0.63910 0.66311 0.67186 0.69603 0.71570 0.72421 0.74017 0.76406 0.78929 0.80136 0.81895 0.82847 0.84892 0.86767 0.87615 0.88861 0.89146 0.90411 0.91361 0.92491 0.93785 0.94497 0.96041 0.96222 0.96799 0.98069 0.99439 1.01715 1.02746 1.03514 1.04479 1.05888 1.06237 1.07277 1.07600 1.08411 1.08717 1.09330 1.09928 1.12495 1.12868 1.13470 1.14783 1.16155 1.18396 1.19533 1.20711 1.21145 1.23826 1.24833 1.25132 1.28054 1.29140 1.32213 1.33054 1.36355 1.38909 1.41281 1.42419 1.47811 1.52235 1.57567 1.62098 1.69785 1.76171 1.82383 22.33528 22.40765 22.49776 22.51343 22.54005 22.55699 22.56949 22.58260 22.61685 22.62473 22.64711 22.66856 22.68240 22.69469 22.70179 22.73223 22.73943 22.78257 31.53443 41.53541 41.57442 41.60072 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 44 45 46 47 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.298609 -0.319071 -0.305334 -0.150360 0.275007 -0.211052 -0.188207 -0.431587 -0.433874 -0.442923 -0.434096 -0.428519 0.421645 0.308410 -0.372498 -0.412769 -0.539701 -0.253902 -0.259067 -0.241967 -0.205065 -0.677992 0.206977 0.221424 0.212049 0.193275 0.196304 0.228750 0.250846 0.237636 0.240528 0.253365 0.197889 0.234840 0.236119 0.235758 0.229880 0.229674 0.200391 0.227088 0.226907 0.230365 0.222775 0.226115 0.210188 0.227087 0.225299 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 22 O O O N C C C C C C C C C C C C C C C C C C -0.298609 -0.319071 -0.305334 -0.150360 0.275007 -0.004075 0.033217 -0.026264 -0.008820 0.045559 0.059797 0.004209 0.421645 0.308410 -0.136379 -0.177011 0.120244 -0.026814 -0.032159 -0.011602 0.243826 -0.015417 0.00000 -6.71315163e-01 -2.20677440e-01 -1.25248501e+00 2.35698886e+02 1.86367255e+01 1.92815001e+02 -8.04865713e+00 5.96641472e+00 1.81057941e+02 -7.9505 -0.0005 0.0006 0.0007 7.0212 15.6112 25.3035 45.1990 50.1039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6543 44.9417 50.0300 73.0817 77.6349 95.3714 102.1826 116.8665 131.1083 156.0064 166.4698 189.0586 220.3833 235.8070 251.5002 263.9637 282.0981 291.8266 297.0285 315.4673 328.3115 351.6142 379.1852 404.0236 407.0479 430.3234 471.1547 481.2174 512.2740 556.6085 573.1361 614.5188 626.5185 650.6139 664.8998 693.7874 706.0573 758.1405 767.2838 784.3684 801.1477 813.2675 821.4477 841.6266 853.2261 864.5406 892.0878 902.7912 925.9419 954.6784 964.9259 973.2318 979.3619 989.5589 991.8056 997.0925 1000.9957 1013.9122 1030.5601 1031.6531 1055.4410 1076.5741 1089.9673 1103.9687 1109.6500 1117.0219 1120.6108 1121.4082 1139.4997 1156.5974 1163.2804 1173.3458 1192.4150 1200.7631 1207.7825 1220.8578 1232.3997 1246.4023 1261.3975 1262.5106 1288.7561 1293.4233 1312.2923 1324.8247 1335.8947 1340.5167 1350.2360 1357.7764 1362.4911 1367.9527 1376.2211 1380.0775 1397.3479 1409.8685 1433.1041 1433.6735 1456.7831 1461.9698 1463.0364 1465.1973 1477.3031 1477.7599 1479.3283 1483.0700 1483.7742 1486.4987 1491.7336 1587.4366 1609.3213 1635.4116 2944.7872 2961.7829 2970.7688 2978.6954 2985.0601 2990.7674 2992.5919 3002.4485 3007.3752 3018.3566 3026.7046 3033.2719 3050.3853 3064.0644 3071.3081 3077.3538 3089.3617 3091.0709 3097.2110 3102.9093 3123.1754 3130.7536 3145.6900 3152.1129 3165.4308 4.3552 3.6834 2.8161 3.3775 3.5321 4.8757 2.3778 3.0153 2.6639 2.5603 3.0028 1.9768 2.9812 3.2571 1.2181 4.0841 3.4128 3.3352 3.6006 4.2905 2.5145 3.8504 2.4082 2.9244 2.4489 3.1046 3.3506 3.7128 3.2748 3.9414 3.4369 6.2711 3.8749 4.9263 5.3799 10.6915 1.5955 5.1402 2.1743 2.2405 1.0951 2.7022 2.7356 2.8356 1.2691 1.5620 2.7682 3.1365 1.6083 2.3116 2.0452 1.8243 1.7766 2.1706 5.1028 1.3898 3.6407 5.0497 2.6405 2.1478 3.7731 1.8248 1.5122 1.8625 2.0712 1.4623 1.8272 1.4687 1.4597 1.4017 1.5235 1.0649 1.6159 1.7041 1.6457 1.7573 2.5819 1.1348 1.3441 1.4058 1.7841 1.7496 1.3800 1.3618 1.5254 1.3672 1.3762 1.3303 1.4170 1.3627 3.6800 1.6301 1.3247 2.3129 2.0395 1.1786 1.0815 1.0533 1.0412 1.0805 1.0524 1.0732 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