Gaussian 09 GINC-KIMIK2099 CBGUSER 000131456 EM64L-G09RevD.01 16-Jul-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 370.25309999999973 0 1 AuxInfo=1/0/N:18,29,23,22,16,19,17,13,24,25,26,27,14,11,21,28,12,9,10,8,20,15,7,6,5,2,3,1,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1,28.1/rA:50O1OO1ONNNCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s6s8;s5;s8;s7s10;s9;s6;s1s5;s13s14;s10;s7;s12;s2s3s11;s15;s17;s19s22;s21;s21;s24;s25;s4s26s27;s4;s8;s11;s11;s13;s14;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s2;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32268.inp" -scrdir="/scratch/" chk=000131456.chk nprocshared=8 mem=21GB #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 000131456 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 16 16 16 16 14 14 14 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 R51 R52 R53 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 18 18 19 19 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 29 15 20 45 20 28 29 8 10 15 7 9 14 12 18 9 11 30 13 12 17 20 31 32 19 16 33 16 34 21 35 22 36 37 38 39 23 40 24 25 23 41 42 26 43 27 44 28 46 28 47 48 49 50 1.2321 1.3578 0.981 1.2218 1.3609 1.4268 1.4764 1.4489 1.4174 1.387 1.3735 1.3773 1.4142 1.4637 1.4905 1.5279 1.099 1.3813 1.4232 1.4161 1.5038 1.0968 1.0939 1.4192 1.4132 1.0812 1.3764 1.0818 1.482 1.0808 1.3919 1.0885 1.0964 1.0954 1.0969 1.3946 1.0883 1.3911 1.3913 1.3813 1.0855 1.0857 1.3949 1.0854 1.3949 1.0867 1.3948 1.0866 1.395 1.0847 1.0954 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 28 8 8 10 7 7 9 6 6 12 5 5 5 9 9 11 6 6 8 5 5 12 8 8 8 20 20 31 7 7 10 9 9 16 6 6 16 1 1 5 13 13 14 10 10 22 7 7 7 37 37 38 12 12 23 2 2 3 15 15 24 17 17 23 19 19 22 21 21 26 21 21 27 24 24 28 25 25 28 4 4 26 4 4 4 48 48 49 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 45 29 10 15 15 9 14 14 12 18 18 9 11 30 11 30 30 8 13 13 12 17 17 20 31 32 31 32 32 10 19 19 16 33 33 16 34 34 5 21 21 14 35 35 22 36 36 37 38 39 38 39 39 23 40 40 3 11 11 24 25 25 23 41 41 22 42 42 26 43 43 27 44 44 28 46 46 28 47 47 26 27 27 48 49 50 49 50 50 111.8785 117.0809 120.1538 116.8448 123.0014 125.1897 125.9711 108.8368 125.7096 114.6253 119.539 107.3623 115.171 107.1745 114.8801 105.81 105.7745 121.303 107.9405 130.568 124.2987 116.8106 118.765 111.6551 110.2535 111.907 107.7657 108.4554 106.587 124.107 118.6612 117.2144 107.5425 125.5983 126.7881 108.2759 120.8788 130.8181 124.705 115.8859 119.1418 107.2259 127.1061 125.6561 122.2165 120.5794 117.184 111.2511 110.6331 111.9655 109.2723 106.0303 107.5047 122.7408 120.7206 116.5288 123.7681 109.699 126.5328 119.7444 119.7209 120.5347 119.4393 120.1701 120.3885 119.5873 120.0906 120.3208 119.7328 122.3913 117.8092 119.7325 121.2148 119.0514 120.0082 119.6757 120.3133 119.9996 116.1727 123.8277 120.0019 120.0058 119.9922 111.556 107.1707 111.5468 106.9698 112.2746 106.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 29 29 28 28 28 10 10 10 15 15 15 8 8 15 15 8 8 10 10 9 9 14 14 7 7 14 14 7 7 9 9 6 6 18 18 6 6 6 12 12 12 5 5 11 11 30 30 5 5 5 9 9 9 30 30 30 6 6 8 8 5 5 17 17 5 5 12 12 8 8 31 31 32 32 7 7 10 10 9 9 33 33 6 6 34 34 1 1 5 5 10 10 36 36 12 12 40 40 15 15 25 25 15 15 24 24 17 17 41 41 21 21 43 43 21 21 44 44 24 24 46 46 25 25 47 47 2 2 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 20 20 28 28 29 29 29 8 8 8 8 8 8 10 10 10 10 15 15 15 15 7 7 7 7 9 9 9 9 14 14 14 14 12 12 12 12 18 18 18 18 18 18 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 17 17 17 17 20 20 20 20 20 20 19 19 19 19 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 3 11 26 27 48 49 50 9 11 30 9 11 30 12 17 12 17 1 21 1 21 12 18 12 18 8 13 8 13 16 34 16 34 10 19 10 19 37 38 39 37 38 39 6 13 6 13 6 13 20 31 32 20 31 32 20 31 32 16 33 16 33 7 19 7 19 22 36 22 36 2 3 2 3 2 3 23 40 23 40 14 35 14 35 13 35 13 35 24 25 24 25 23 41 23 41 22 42 22 42 26 43 26 43 27 44 27 44 19 42 19 42 28 46 28 46 28 47 28 47 4 27 4 27 4 26 4 26 -0.0972 179.9204 179.9929 -0.0751 -63.165 -179.942 63.2873 -77.9077 51.4372 168.8009 102.0358 -128.6192 -11.2556 33.262 -142.6001 -146.6779 37.46 29.9817 -143.8229 -150.0765 36.1189 -51.365 124.5084 129.2592 -54.8674 9.2992 -175.1909 -171.2345 4.2754 175.3575 -2.9395 -4.1035 177.5994 21.2369 -157.2024 -154.451 27.1097 -134.9616 103.3805 -16.5151 41.1875 -80.4704 159.634 58.1533 -116.22 -71.3568 114.2699 172.3629 -2.0105 54.1605 173.9249 -67.6277 179.7094 -60.5262 57.9212 -63.9899 55.7746 174.222 -2.7966 -179.8985 172.1516 -4.9503 3.7031 -177.8368 179.49 -2.0499 178.25 -0.0738 2.1492 -176.1746 -149.7602 30.258 89.0197 -90.9621 -26.0011 154.0172 179.2938 0.4722 0.7468 -178.0747 0.2995 -178.4909 177.357 -1.4334 2.3097 -178.8775 -179.6217 -0.8089 -144.3482 35.6586 29.9924 -150.0009 -0.7962 179.7287 177.5815 -1.8936 0.5991 -179.8055 179.4668 -0.9379 -179.9865 3.0498 0.0067 -176.957 179.9865 0.4068 -0.0067 -179.5864 -0.5876 179.818 178.8863 -0.7081 -0.0051 -179.3976 177.0963 -2.2962 0.0051 -179.8948 179.5939 -0.306 179.9355 0.0036 -0.6759 179.3921 -179.9355 -0.0036 -0.0437 179.8883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 300 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 50 50 50 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= 23436 NPrTT= 120967 LenC2= 20069 LenP2D= 62224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.86D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00224 0.00332 0.00673 0.00907 0.01052 0.01199 0.01337 0.01481 0.01620 0.01684 0.01770 0.01856 0.01913 0.02002 0.02015 0.02039 0.02075 0.02154 0.02156 0.02158 0.02160 0.02166 0.02171 0.02176 0.02183 0.02195 0.02210 0.02231 0.02232 0.02244 0.02260 0.02279 0.02622 0.02914 0.03147 0.03688 0.04025 0.04587 0.04810 0.04989 0.05370 0.06480 0.07106 0.07639 0.07668 0.09707 0.09996 0.10708 0.13228 0.13416 0.14963 0.15702 0.15897 0.15923 0.15977 0.15997 0.15998 0.15999 0.16000 0.16001 0.16002 0.16008 0.16011 0.16016 0.16033 0.16076 0.16095 0.16155 0.16245 0.20806 0.21843 0.22014 0.22122 0.22226 0.22629 0.22904 0.23095 0.23741 0.24084 0.24276 0.24407 0.24710 0.24893 0.24972 0.25221 0.25863 0.26069 0.27549 0.29839 0.31843 0.32245 0.32348 0.33129 0.33802 0.33892 0.34000 0.34055 0.34133 0.34175 0.34206 0.34259 0.34404 0.34589 0.35026 0.35075 0.35195 0.35229 0.35315 0.35334 0.35437 0.35675 0.35795 0.35860 0.35903 0.36348 0.36814 0.38957 0.40170 0.40494 0.40857 0.41991 0.42247 0.42406 0.42945 0.43643 0.44091 0.45506 0.45598 0.46114 0.46313 0.46570 0.46818 0.47116 0.47906 0.48547 0.49204 0.50416 0.51129 0.51490 0.52992 0.56400 0.89283 0.93816 RFO step: Lambda=-1.70838381D-07. 1 2 3 0.00148450 0.00000259 0.00000000 0.00000173 0.00000089 0.00000089 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 R50 R51 R52 R53 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 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 2.40368 2.65987 1.88187 2.35730 2.64806 2.76978 2.84377 2.71104 2.67428 2.66706 2.65787 2.64779 2.68705 2.78119 2.84652 2.91623 2.08636 2.64525 2.72571 2.67998 2.86622 2.09150 2.08523 2.69309 2.72181 2.05767 2.64677 2.05525 2.83801 2.05737 2.65999 2.06731 2.08668 2.09759 2.08279 2.66149 2.06709 2.68729 2.67550 2.66789 2.06801 2.06987 2.65254 2.06754 2.66456 2.06906 2.68099 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2.09871 2.09420 2.11820 2.07078 2.08082 2.08590 2.11639 2.01202 2.17532 2.09581 1.94251 1.83412 1.94252 1.91510 1.91295 1.91522 -0.00243 -3.13396 3.12922 -0.00352 -1.07034 3.14104 1.06909 -1.45864 0.75102 2.81941 1.68024 -2.39328 -0.32489 0.75518 -2.35506 -2.38344 0.78951 0.26119 -2.82501 -2.88328 0.31370 -1.09727 2.17446 2.17153 -0.83992 0.33126 -3.05223 -2.92096 -0.02127 3.03038 -0.09694 0.00066 -3.12667 0.54552 -2.69789 -2.73443 0.30535 -2.57551 1.59298 -0.50873 0.69535 -1.41935 2.76212 0.93727 -1.89001 -1.25985 2.19606 2.89254 0.06526 1.07252 -3.11906 -1.08559 -3.07540 -0.98380 1.04967 -0.94870 1.14289 -3.10682 0.03296 -3.06335 2.88833 -0.20798 -0.12605 3.11776 2.98400 -0.05537 -3.11785 0.03468 0.05380 -3.07686 -3.07553 0.07691 1.11217 -2.01857 -0.87641 2.27603 -3.02158 0.14388 0.02442 -3.09331 -0.03315 3.12978 3.06207 -0.05819 0.01974 3.14035 -3.13805 -0.01744 -2.41371 0.60789 0.67261 -2.58898 -0.01847 3.13452 3.11192 -0.01828 0.01083 -3.13256 3.12858 -0.01481 3.03745 -0.08235 0.01709 -3.10271 -3.06411 0.06233 -0.03660 3.08984 -0.01436 3.12905 3.11573 -0.02404 0.01196 -3.12743 3.13200 -0.00740 0.02652 -3.12791 -3.09965 0.02910 3.12767 -0.02234 -0.01606 3.11711 3.13565 0.00331 0.00713 -3.12521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000019 0.009489 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.967651e-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 R50 R51 R52 R53 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 18 18 19 19 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 29 15 20 45 20 28 29 8 10 15 7 9 14 12 18 9 11 30 13 12 17 20 31 32 19 16 33 16 34 21 35 22 36 37 38 39 23 40 24 25 23 41 42 26 43 27 44 28 46 28 47 48 49 50 1.272 1.4075 0.9958 1.2474 1.4013 1.4657 1.5049 1.4346 1.4152 1.4113 1.4065 1.4012 1.4219 1.4717 1.5063 1.5432 1.1041 1.3998 1.4424 1.4182 1.5167 1.1068 1.1035 1.4251 1.4403 1.0889 1.4006 1.0876 1.5018 1.0887 1.4076 1.094 1.1042 1.11 1.1022 1.4084 1.0939 1.4221 1.4158 1.4118 1.0943 1.0953 1.4037 1.0941 1.41 1.0949 1.4187 1.094 1.4183 1.094 1.1072 1.0998 1.1073 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 20 28 8 8 10 7 7 9 6 6 12 5 5 5 9 9 11 6 6 8 5 5 12 8 8 8 20 20 31 7 7 10 9 9 16 6 6 16 1 1 5 13 13 14 10 10 22 7 7 7 37 37 38 12 12 23 2 2 3 15 15 24 17 17 23 19 19 22 21 21 26 21 21 27 24 24 28 25 25 28 4 4 26 4 4 4 48 48 49 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 45 29 10 15 15 9 14 14 12 18 18 9 11 30 11 30 30 8 13 13 12 17 17 20 31 32 31 32 32 10 19 19 16 33 33 16 34 34 5 21 21 14 35 35 22 36 36 37 38 39 38 39 39 23 40 40 3 11 11 24 25 25 23 41 41 22 42 42 26 43 43 27 44 44 28 46 46 28 47 47 26 27 27 48 49 50 49 50 50 108.8782 117.6277 119.4572 115.6523 124.8903 124.287 125.236 110.1477 122.3824 115.3705 121.7746 106.5607 113.1982 104.4549 114.4006 108.6205 109.061 119.0837 106.8665 132.1316 122.8899 118.2176 118.869 113.9035 108.1823 112.5913 107.7882 108.2017 105.7582 124.0316 117.6637 118.0571 108.0226 125.01 126.911 107.1279 121.5291 131.3365 120.2231 120.0294 119.6713 107.7982 126.7403 125.4496 122.137 117.6549 120.2053 109.5992 113.4844 108.3078 108.2736 108.6615 108.4127 121.8638 119.1349 118.9875 121.9236 110.0104 128.0629 123.4445 117.5576 118.6512 119.0704 120.0271 120.8993 119.9216 119.4575 120.6208 120.6984 120.1946 119.0954 121.3224 118.4276 120.2443 119.9893 121.3608 118.6498 119.2237 119.5045 121.2676 115.2857 124.6329 120.0794 111.2933 105.0843 111.2941 109.7269 109.6147 109.7341 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 29 29 28 28 28 10 10 10 15 15 15 8 8 15 15 8 8 10 10 9 9 14 14 7 7 14 14 7 7 9 9 6 6 18 18 6 6 6 12 12 12 5 5 11 11 30 30 5 5 5 9 9 9 30 30 30 6 6 8 8 5 5 17 17 5 5 12 12 8 8 31 31 32 32 7 7 10 10 9 9 33 33 6 6 34 34 1 1 5 5 10 10 36 36 12 12 40 40 15 15 25 25 15 15 24 24 17 17 41 41 21 21 43 43 21 21 44 44 24 24 46 46 25 25 47 2 2 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 20 20 28 28 29 29 29 8 8 8 8 8 8 10 10 10 10 15 15 15 15 7 7 7 7 9 9 9 9 14 14 14 14 12 12 12 12 18 18 18 18 18 18 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 17 17 17 17 20 20 20 20 20 20 19 19 19 19 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 3 11 26 27 48 49 50 9 11 30 9 11 30 12 17 12 17 1 21 1 21 12 18 12 18 8 13 8 13 16 34 16 34 10 19 10 19 37 38 39 37 38 39 6 13 6 13 6 13 20 31 32 20 31 32 20 31 32 16 33 16 33 7 19 7 19 22 36 22 36 2 3 2 3 2 3 23 40 23 40 14 35 14 35 13 35 13 35 24 25 24 25 23 41 23 41 22 42 22 42 26 43 26 43 27 44 27 44 19 42 19 42 28 46 28 46 28 47 28 47 4 27 4 27 4 26 4 -0.1239 -179.5365 179.2891 -0.1993 -61.3298 179.9689 61.2586 -83.578 43.0306 161.5458 96.2599 -137.1316 -18.6164 43.2788 -134.9331 -136.543 45.2451 14.9568 -161.8696 -165.2154 17.9582 -62.9217 124.8407 124.3255 -47.9121 18.9825 -174.9056 -167.3187 -1.2067 173.6467 -5.5221 0.021 -179.1478 31.3319 -154.5083 -156.9217 17.2381 -147.6618 91.1664 -29.2649 40.0489 -81.1229 158.4458 53.7165 -108.2403 -72.1687 125.8745 165.7407 3.7839 61.3852 -178.7939 -62.2894 -176.2757 -56.4548 60.0497 -54.4259 65.395 -178.1006 1.8859 -175.5383 165.4558 -11.9684 -7.2693 178.5922 170.9315 -3.207 -178.608 2.0015 3.1066 -176.2839 -176.0791 4.5541 63.8778 -115.489 -50.0593 130.5739 -173.0951 8.2741 1.4215 -177.2093 -1.9065 179.2988 175.4549 -3.3398 1.1456 179.9599 -179.798 -0.9837 -138.2952 34.8412 38.5375 -148.3261 -1.0575 179.5917 178.3178 -1.033 0.622 -179.4765 179.2548 -0.8438 174.047 -4.7003 0.9813 -177.7661 -175.5718 3.559 -2.0965 177.0342 -0.8365 179.2633 178.5086 -1.3917 0.6833 -179.1911 179.4443 -0.4301 1.5161 -179.2175 -177.599 1.6674 179.2056 -1.2809 -0.9166 178.597 179.6588 0.1933 0.4058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 370.25309999999973 AuxInfo=1/0/N:18,29,23,22,16,19,17,13,24,25,26,27,14,11,21,28,12,9,10,8,20,15,7,6,5,2,3,1,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1,28.1/rA:50O1OO1ONNNCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s6s8;s5;s8;s7s10;s9;s6;s1s5;s13s14;s10;s7;s12;s2s3s11;s15;s17;s19s22;s21;s21;s24;s25;s4s26s27;s4;s8;s11;s11;s13;s14;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s2;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.099867 0.000000 3.201673 2.276158 0.000000 6.262198 10.005955 8.878073 0.000000 2.348525 3.981445 3.140696 6.435608 0.000000 4.833435 5.281578 5.276044 7.780979 2.934697 0.000000 5.292375 4.826450 5.283347 7.853135 3.033669 1.387034 0.000000 2.865167 3.628341 2.895500 7.719532 1.476394 2.497133 2.957031 0.000000 3.829399 4.828810 4.362010 7.811282 2.390570 1.373526 2.450761 1.490537 0.000000 3.618340 4.040856 3.905624 6.358257 1.448872 3.051907 2.506465 2.535352 3.140670 0.000000 3.942344 2.341341 2.437617 8.969754 2.536337 3.219289 3.252053 1.527883 2.544091 3.076906 0.000000 4.866021 4.425263 4.852373 7.101091 2.539382 2.492703 1.414183 3.075184 3.161186 1.423153 3.355961 0.000000 4.356774 5.998422 5.302952 8.199280 3.521179 2.227841 3.568172 2.609126 1.381271 4.417093 3.661791 4.435236 0.000000 5.718192 6.609119 6.517543 8.058997 4.102367 1.377278 2.462707 3.650251 2.237196 4.275123 4.465748 3.648303 2.245834 0.000000 1.232085 4.902915 3.459189 5.625285 1.417385 4.033589 4.328175 2.465495 3.306577 2.518977 3.653317 3.777331 4.071566 4.978102 0.000000 5.510354 6.990107 6.553203 8.345813 4.406342 2.231644 3.574374 3.718918 2.254318 4.981664 4.683573 4.665196 1.413249 1.376377 5.031248 0.000000 3.997541 4.354469 4.216455 6.003263 2.440364 4.451447 3.770278 3.714169 4.516157 1.416090 4.078856 2.443416 5.760920 5.632230 2.966899 6.350209 0.000000 6.676408 5.308723 6.236447 9.130436 4.414440 2.399657 1.463743 4.126185 3.535342 3.784911 4.009879 2.486672 4.469193 3.029718 5.757068 4.229929 4.896738 0.000000 6.040864 5.059696 5.839734 7.402611 3.793248 3.720334 2.437049 4.448678 4.553654 2.426264 4.512466 1.419182 5.795795 4.699999 4.908904 5.868484 2.754065 2.877846 0.000000 3.850151 1.357840 1.221827 9.167813 2.983325 4.581234 4.433760 2.508333 3.860779 3.477323 1.503839 4.117247 4.947731 5.875502 3.777723 6.073343 3.998800 5.212949 5.068057 0.000000 2.304085 6.159959 4.841533 4.143260 2.500250 4.668218 4.889295 3.746466 4.240984 3.030753 4.988723 4.201785 4.876288 5.405583 1.482026 5.554328 3.136964 6.343084 5.103714 5.149360 0.000000 5.380243 5.012719 5.337941 6.390313 3.742816 5.226190 4.256174 4.910576 5.568585 2.458554 5.071983 2.844230 6.845970 6.345639 4.335743 7.258999 1.391939 5.096241 2.399019 4.982962 4.297452 0.000000 6.263126 5.338649 6.058964 7.082952 4.270101 4.930196 3.736226 5.208301 5.583491 2.825850 5.255171 2.469809 6.859932 5.951112 5.143619 7.051235 2.394888 4.254594 1.394628 5.452046 5.154329 1.381299 0.000000 3.493962 6.782878 5.804680 3.658445 2.931678 4.239095 4.420509 4.127428 4.189207 3.049413 5.416269 3.832256 4.771868 4.760527 2.485386 5.096522 3.332807 5.819616 4.611726 5.866581 1.391074 4.228731 4.789342 0.000000 2.802592 6.981863 5.457565 3.658558 3.711359 6.056038 6.245325 4.935832 5.559434 4.199192 6.091059 5.449315 6.116289 6.769874 2.485242 6.841219 3.931374 7.689184 6.209815 5.994294 1.391250 4.966086 6.017974 2.416029 0.000000 4.659731 8.064272 7.101440 2.386612 4.304113 5.395135 5.508905 5.519379 5.488792 4.231980 6.792345 4.879748 5.957212 5.725501 3.765898 6.093226 4.245129 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4.048728 2.528211 4.534773 3.026938 5.743114 4.261976 4.943795 0.000000 6.070272 5.497719 5.656521 7.530879 3.797919 3.713776 2.436085 4.477296 4.605211 2.458686 4.443925 1.425124 5.825415 4.674781 4.909773 5.866427 2.798324 2.883302 0.000000 4.143583 1.407540 1.247429 9.266266 3.092652 4.633702 4.428397 2.564920 3.915301 3.472687 1.516738 4.155245 5.069770 5.969309 3.973613 6.195662 3.911372 5.305668 5.085620 0.000000 2.405267 6.511570 4.749155 4.236764 2.522357 4.722430 4.946786 3.847583 4.405169 3.006948 5.022289 4.171371 5.006107 5.482243 1.501809 5.653489 3.101012 6.395171 5.056150 5.230191 0.000000 5.596116 5.398721 4.970280 6.377083 3.758579 5.244372 4.279007 4.912283 5.634073 2.473134 4.931207 2.865009 6.894938 6.376226 4.423003 7.299278 1.407604 5.134661 2.441391 4.895734 4.237673 0.000000 6.397489 5.764179 5.775029 7.115873 4.281246 4.935333 3.742986 5.224236 5.642681 2.848247 5.143500 2.476637 6.900398 5.951158 5.189725 7.069454 2.430148 4.265125 1.408402 5.413146 5.091425 1.411786 0.000000 3.620840 7.230387 5.777576 3.681859 3.090971 4.550952 4.654526 4.445983 4.647921 3.087062 5.602652 3.861764 5.229512 5.117922 2.575208 5.520377 3.233343 6.001208 4.527337 6.041186 1.422051 4.028103 4.604354 0.000000 2.884822 7.295558 5.282410 3.756238 3.725445 6.100171 6.340509 4.961125 5.652659 4.247980 6.074686 5.503543 6.146662 6.832103 2.495468 6.876875 4.021609 7.789763 6.292752 6.019265 1.415814 5.070007 6.118614 2.440793 0.000000 4.775322 8.504681 7.005418 2.382163 4.475312 5.812687 5.857123 5.848343 6.005398 4.334541 6.982868 5.006416 6.490119 6.227394 3.851620 6.644529 4.198898 7.110971 5.405348 7.347411 2.455725 4.693180 5.269300 1.403666 2.817799 0.000000 4.254670 8.559374 6.601082 2.496862 4.944021 7.108236 7.282306 6.259701 6.828910 5.231447 7.373747 6.368179 7.269258 7.718929 3.808883 7.830373 4.830717 8.686492 6.957184 7.330462 2.463391 5.609087 6.633890 2.831346 1.410025 2.457938 0.000000 5.035402 9.100284 7.360563 1.401292 5.243412 6.982577 7.071891 6.630543 6.975621 5.262332 7.764442 6.153930 7.415359 7.454120 4.336022 7.726266 4.900815 8.384893 6.566576 7.912946 2.838823 5.436388 6.251524 2.444137 2.439793 1.418720 1.418328 0.000000 7.103076 11.245237 9.388657 1.465703 7.611180 9.428614 9.505087 8.990391 9.388553 7.623128 10.097588 8.534223 9.750309 9.840558 6.600224 10.051301 7.061127 10.789513 8.804409 10.087924 5.144853 7.411630 8.292001 4.895454 4.298906 3.725986 2.890034 2.452912 0.000000 2.150889 4.088586 2.805356 8.142715 2.076776 3.400382 4.041894 1.104057 2.133062 3.378906 2.171002 4.148155 2.798736 4.400724 2.431517 4.139567 4.355240 5.264798 5.516034 2.769507 3.924996 5.673956 6.158172 4.788313 4.810524 6.152181 6.179975 6.749190 9.003576 0.000000 4.597067 2.663028 3.138644 10.077521 3.476237 3.557282 3.716372 2.161564 2.774457 4.028312 1.106777 4.168495 3.723938 4.677532 4.531700 4.759397 5.036192 4.339238 5.299433 2.133336 5.927296 6.002829 6.114913 6.519694 6.962525 7.917248 8.293965 8.711201 11.052458 2.517826 0.000000 4.752113 2.560833 3.212812 9.223012 2.862450 3.028591 2.537891 2.215271 2.868649 2.770141 1.103456 2.670033 4.194538 4.365538 4.213258 4.931951 3.714406 3.193426 3.619622 2.136278 5.342302 4.450320 4.409690 5.681043 6.500823 7.017849 7.703108 7.924517 10.290153 3.109656 1.762361 0.000000 3.767339 6.421413 5.556747 8.973993 3.982846 3.304254 4.620522 3.050458 2.212247 5.128919 4.186864 5.358165 1.088874 3.348683 4.135649 2.268031 6.394656 5.570046 6.757789 5.300169 5.268132 7.598341 7.749096 5.703369 6.229311 6.936453 7.394608 7.702615 9.939421 2.775821 4.017851 4.820160 0.000000 6.287135 7.552776 7.459879 8.777001 4.858198 2.177120 2.795067 4.648567 3.327845 4.813534 5.354931 3.910236 3.367020 1.087590 5.646988 2.270854 6.104032 2.932586 4.672704 6.788512 6.108297 6.613627 5.988473 5.516075 7.476802 6.480606 8.235106 7.795794 10.137023 5.424154 5.537184 5.014808 4.397570 0.000000 5.828285 8.198762 7.703483 9.365285 5.391669 3.306236 4.627218 4.799520 3.351041 6.040058 5.831434 5.689851 2.266243 2.217163 5.737947 1.088713 7.401471 5.133836 6.835054 7.226597 6.429068 8.304735 8.048335 6.240808 7.580518 7.250905 8.455771 8.306921 10.540380 5.048445 5.719673 5.997713 2.745997 2.751320 0.000000 3.784351 4.790882 3.485348 5.792756 2.621222 5.140113 4.670603 3.907611 4.984506 2.155975 4.218131 3.442955 6.129103 6.341952 2.796836 6.882282 1.093972 5.904584 3.891793 3.889697 2.778765 2.174292 3.426240 3.307840 3.375478 4.197860 4.245321 4.594392 6.614883 4.305003 5.311449 4.251458 6.563497 6.892297 7.879226 0.000000 7.010253 5.180085 6.137327 9.887393 4.781242 3.307124 2.115560 4.566737 4.278968 3.989925 4.068012 2.707570 5.368952 4.087977 6.150345 5.268464 4.877371 1.104223 2.710226 5.117578 6.815657 4.881937 3.939867 6.493203 8.163096 7.591574 9.071014 8.814099 11.184027 5.645356 4.395508 3.042349 6.350324 4.034679 6.177413 5.857023 0.000000 7.249676 6.676627 7.227893 9.444223 5.152987 3.009952 2.167973 5.084088 4.339345 4.438426 5.096371 3.034555 5.119768 3.208193 6.345617 4.564921 5.453959 1.109995 3.066435 6.337847 6.795477 5.472556 4.431465 6.178033 8.199541 7.136845 8.958319 8.484763 10.832996 6.139964 5.420652 4.255747 6.197439 2.730331 5.301459 6.471371 1.794446 0.000000 6.800060 5.737560 6.487200 10.227671 4.873389 2.502465 2.097584 4.288771 3.482669 4.545997 4.085847 3.390722 4.216909 2.860426 6.143175 3.900677 5.756824 1.102164 3.945656 5.462578 6.961532 6.095415 5.314977 6.678647 8.352718 7.851991 9.331929 9.107317 11.541067 5.259320 4.090764 3.365856 5.207314 2.857614 4.694730 6.638144 1.792461 1.794351 0.000000 6.977240 6.151480 6.566472 8.279852 4.694813 3.969187 2.640191 5.188534 5.071260 3.451330 5.084383 2.178403 6.201342 4.711727 5.844961 6.025176 3.891992 2.521965 1.093857 5.868140 6.001792 3.426089 2.161786 5.347899 7.277026 6.152946 7.895187 7.394306 9.608595 6.270008 5.798989 4.152820 7.207705 4.484866 6.923178 4.985588 2.297991 2.401017 3.618492 0.000000 6.214532 5.955139 5.455776 6.355743 4.620534 6.322452 5.372003 5.821957 6.647775 3.457953 5.797603 3.959164 7.897218 7.450258 5.094013 8.345283 2.172693 6.191367 3.438907 5.537579 4.742779 1.094342 2.185752 4.594958 5.316479 5.030082 5.687626 5.549843 7.249819 6.489202 6.878490 5.371964 8.547616 7.681768 9.343221 2.505659 5.869858 6.500896 7.160319 4.335919 0.000000 7.473749 6.556969 6.738959 7.616774 5.376337 5.860895 4.602028 6.295661 6.664087 3.943339 6.130209 3.459749 7.907251 6.789261 6.256935 7.981835 3.429710 4.871443 2.168093 6.355322 6.057968 2.183616 1.095327 5.469471 7.014734 5.951157 7.395399 6.905703 8.779144 7.242905 7.065001 5.323615 8.788809 6.696542 8.929896 4.342619 4.431620 4.877462 5.948233 2.477205 2.531780 0.000000 3.940669 6.981661 5.826799 4.540624 2.861277 3.677281 3.731166 4.081591 4.034056 2.654484 5.193375 3.067125 4.667502 4.191102 2.818252 4.775377 3.149462 5.016597 3.760185 5.860812 2.187298 3.847504 4.104000 1.094094 3.437248 2.158907 3.925258 3.430502 5.850485 4.628037 6.067503 5.127257 5.315033 4.498530 5.529017 3.557434 5.576749 5.125300 5.707375 4.470238 4.611093 4.981384 0.000000 2.611647 7.079735 4.896730 4.664172 3.960241 6.524288 6.828210 4.999295 5.861388 4.694204 6.038205 6.046911 6.322697 7.325664 2.658443 7.234737 4.473042 8.290107 6.926004 5.796562 2.163157 5.623561 6.756676 3.426799 1.094900 3.912023 2.177660 3.436558 4.968278 4.636963 6.859435 6.614136 6.247009 8.076058 7.943615 3.660469 8.621404 8.813117 8.772327 7.945687 5.830913 7.686936 4.335122 0.000000 5.906751 0.995841 2.392217 10.653612 4.926701 6.391374 5.942251 4.522909 5.805300 4.998713 3.265221 5.562843 6.963302 7.741380 5.750086 8.051986 5.047972 6.540296 6.141426 1.969752 6.860898 5.688619 6.211031 7.676020 7.484356 8.889761 8.720883 9.357975 11.379565 4.687781 3.561988 3.493117 7.172519 8.477367 9.081882 4.957133 6.056981 7.575816 6.710796 6.854515 6.080738 6.953832 7.543789 7.173562 0.000000 5.726924 9.191715 7.866540 2.560308 5.187448 6.083902 6.052641 6.516551 6.495304 4.860008 7.615950 5.256794 6.948403 6.343264 4.751845 6.884911 4.768184 7.164989 5.461680 8.094754 3.454954 5.018083 5.352167 2.182984 3.911407 1.093989 3.439210 2.167457 4.022944 6.932355 8.536072 7.526375 7.494409 6.413887 7.423905 4.953813 7.674177 7.021048 7.950933 6.056381 5.360021 5.893408 2.505132 5.005460 9.628511 0.000000 4.918324 9.245256 7.185478 2.791051 5.864598 8.139304 8.329381 7.129920 7.775898 6.204617 8.208687 7.396832 8.175232 8.757407 4.663662 8.797924 5.707349 9.742974 7.967290 8.032091 3.446805 6.453662 7.558998 3.925214 2.168953 3.457181 1.093984 2.195257 2.589811 6.943460 9.112693 8.599532 8.206740 9.300738 9.393966 5.000571 10.100320 10.038807 10.377724 8.926066 6.403817 8.283342 5.019125 2.500453 9.314982 4.350749 0.000000 6.893350 11.433666 9.454981 2.133697 7.721870 9.551129 9.780854 9.010315 9.383749 7.933905 10.204249 8.907446 9.613898 9.908392 6.575775 9.964137 7.497572 11.118887 9.334097 10.207876 5.201113 8.021909 8.933367 5.127350 4.224515 4.092590 2.878239 2.777550 1.107154 8.901262 11.099895 10.502474 9.689894 10.277977 10.388136 6.987092 11.577388 11.209915 11.791100 10.159842 7.941731 9.513331 6.119798 4.756077 11.571732 4.512527 2.385103 0.000000 8.147335 12.217476 10.420459 2.048624 8.555078 10.222631 10.262620 9.949443 10.276952 8.478028 11.054614 9.292311 10.620459 10.562586 7.600731 10.820822 7.900409 11.488653 9.457207 11.083663 6.122586 8.119887 8.912103 5.714845 5.364378 4.430421 3.962041 3.327772 1.099803 10.011157 12.018639 11.190314 10.848740 10.773195 11.265996 7.526451 11.888908 11.445949 12.271440 10.195359 7.914994 9.301531 6.589136 6.064174 12.363177 4.486080 3.683828 1.804817 0.000000 7.104644 10.915578 9.051557 2.133821 7.590772 9.655909 9.635093 8.998192 9.562817 7.556380 9.989298 8.560819 10.043144 10.211156 6.601454 10.459694 6.822668 10.931277 8.782968 9.819960 5.194616 7.129131 8.133214 5.127063 4.225153 4.099378 2.874745 2.777130 1.107302 8.997548 10.977745 10.188130 10.224775 10.555545 11.034801 6.266581 11.228152 11.046920 11.712366 9.649193 6.832009 8.597027 6.126045 4.770317 10.960419 4.529481 2.383214 1.809695 1.805017 0.000000 0.2383682 0.1155259 0.1120137 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= 318 320 320 321 321 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 23436 NPrTT= 120967 LenC2= 19933 LenP2D= 61458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.33D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 317 317 320 320 320 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1313.72821351529 -1313.44672694264 0.281486572647 -1314.07120199496 -0.624475052320 -1314.15648183935 -0.085279844394 -1314.31602518957 -0.159543350213 -1314.32837357204 -0.012348382475 -1314.33054418412 -0.002170612081 -1314.33074336659 -0.000199182469 -1314.33080102048 -0.000057653885 -1314.33080532321 -0.000004302730 -1314.33090972144 -0.000104398234 -1314.33091003365 -0.000000312210 -1314.33091020897 -0.000000175321 -1314.33091045570 -0.000000246730 -1314.33091046825 -0.000000012553 -1314.33091046990 -0.000000001650 -1314.33091046998 -0.000000000079 -1314.33091047001 -0.000000000030 -1314.33091047 18 1.309777401899e+03 -8.732052513026e+03 3.275304911048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673103. IVT= 353970 IEndB= 353970 NGot= 2818572288 MDV= 1290362038 LenX= 1290362038 LenY= 1290251373 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05500374e-01 5.70667106e-02 1.82903472e+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 48 49 50 8 8 8 8 7 7 7 6 6 6 6 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 -0.020272727 0.011878498 -0.050419477 -0.021199207 0.011823296 0.022716879 0.023550326 0.016210102 -0.029037525 0.009133992 -0.023013757 0.023921059 0.002018998 0.004810527 0.010440742 0.014568554 0.006414571 0.000750527 -0.014308338 0.005886764 0.010930420 -0.005128736 -0.006519236 -0.014156178 -0.013820077 0.019993229 -0.014655004 0.006383681 0.008271205 -0.019552089 0.000017352 0.000373847 0.010246988 0.008002958 -0.008808587 -0.001845773 0.005689832 0.001164745 -0.018201699 -0.003702122 -0.017328381 0.028625680 0.014642572 -0.009785484 0.027853307 -0.000590404 -0.018750493 -0.006895067 0.001078921 0.001840395 -0.005710240 -0.003813542 -0.001755083 0.004121481 -0.008549277 -0.006436842 0.005967365 -0.006228041 -0.023919266 0.008599795 -0.023277059 0.009446930 0.010932336 0.012965639 0.011626722 -0.005279588 -0.008705733 -0.004508964 0.012398607 0.010367342 -0.013631737 0.011225520 0.007965844 0.004748130 -0.003269612 -0.005200929 -0.013872736 0.009731399 -0.005755280 0.015599600 -0.016956491 0.000374796 0.009589370 -0.008077352 0.020489839 -0.000404651 0.003307015 0.006616322 0.003484811 -0.002534484 -0.002878250 -0.004632410 -0.004108947 -0.002697835 0.000013699 0.004954341 0.001239015 0.001031117 -0.005192907 -0.000236691 -0.002644215 0.003533677 -0.000380788 -0.005008848 -0.001260778 0.000158206 -0.001581251 -0.006821740 0.000372234 0.006461678 0.003576069 -0.001384051 -0.003300217 0.008885591 0.002206923 -0.002886415 -0.006351817 -0.003683013 -0.005078592 -0.000129563 0.004053582 0.004986109 0.000463180 -0.000927207 0.000374244 0.006524739 -0.006794286 0.000337050 0.000786339 -0.004451234 0.002423628 -0.004203588 0.002311492 0.011653299 -0.003513274 0.003435740 -0.003786872 0.003581890 0.006641200 0.000003975 0.001047309 -0.000514154 0.003189022 -0.008447042 0.001499331 -0.004482247 0.004554755 -0.001285711 0.008499724 -0.003056778 0.050419477 0.010936678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1314.36160686477 -1314.36164537221 -0.000038507439 -1314.36164503966 0.000000332548 -1314.36164562317 -0.000000583508 -1314.36164578880 -0.000000165634 -1314.36164581805 -0.000000029251 -1314.36164581906 -0.000000001010 -1314.36164581932 -0.000000000253 -1314.36164581936 -0.000000000044 -1314.36164582 9 1.308076304338e+03 -8.652362798196e+03 3.236595939858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673103. IVT= 353970 IEndB= 353970 NGot= 2818572288 MDV= 1290362038 LenX= 1290362038 LenY= 1290251373 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-14.069329 -14.035250 -10.039431 -9.993440 -9.966659 -9.964429 -9.954561 -9.952839 -9.952274 -9.947044 -9.929633 -9.926046 -9.923709 -9.912308 -9.910635 -9.910238 -9.908429 -9.908162 -9.906448 -9.905987 -9.904325 -9.902103 -9.892748 -9.890076 -1.016095 -0.970342 -0.963584 -0.940457 -0.936527 -0.861937 -0.845901 -0.776940 -0.773020 -0.735520 -0.708855 -0.695164 -0.690666 -0.682489 -0.678767 -0.668955 -0.640981 -0.627112 -0.611435 -0.583151 -0.565073 -0.553775 -0.551671 -0.538072 -0.527301 -0.520994 -0.504107 -0.485142 -0.478332 -0.468661 -0.458374 -0.448127 -0.442345 -0.427792 -0.425491 -0.422485 -0.414504 -0.414134 -0.409896 -0.406996 -0.400485 -0.398314 -0.391673 -0.386189 -0.376507 -0.372164 -0.368630 -0.367468 -0.355747 -0.355209 -0.350006 -0.345997 -0.341726 -0.338766 -0.335208 -0.331081 -0.326730 -0.323132 -0.318627 -0.314243 -0.308192 -0.279710 -0.277700 -0.275054 -0.268997 -0.250284 -0.233721 -0.227183 -0.221955 -0.205646 -0.203634 -0.189182 -0.187649 -0.171434 -0.061899 -0.051255 -0.041946 -0.039046 -0.031139 -0.015061 0.013221 0.031399 0.039747 0.042616 0.048091 0.068839 0.071280 0.089073 0.092592 0.094511 0.096691 0.101667 0.102825 0.114331 0.118468 0.124604 0.128098 0.130211 0.137183 0.140677 0.142229 0.147113 0.148634 0.154640 0.158286 0.161195 0.162352 0.165547 0.167211 0.168903 0.173785 0.183073 0.187678 0.189609 0.196423 0.201825 0.203695 0.214730 0.218788 0.220283 0.226424 0.229570 0.232028 0.237239 0.246471 0.249847 0.254485 0.265722 0.269801 0.275577 0.281141 0.283408 0.292220 0.293407 0.300477 0.302372 0.306484 0.307766 0.312623 0.321834 0.324720 0.331295 0.334859 0.344181 0.347959 0.353173 0.356842 0.358126 0.362008 0.365310 0.370919 0.374143 0.380293 0.381358 0.383808 0.388930 0.392941 0.398128 0.399593 0.403383 0.407371 0.409951 0.413738 0.420466 0.423604 0.426259 0.430947 0.434566 0.442493 0.447252 0.455671 0.456712 0.463023 0.466498 0.476528 0.483593 0.487212 0.493540 0.503237 0.508999 0.518923 0.524717 0.531811 0.535749 0.540815 0.554060 0.560495 0.580013 0.591273 0.605199 0.612450 0.613091 0.618014 0.625843 0.627672 0.633475 0.643417 0.652021 0.664947 0.672632 0.677973 0.681080 0.695425 0.699801 0.700511 0.721970 0.729417 0.749453 0.761233 0.776151 0.782599 0.790720 0.797667 0.805046 0.817520 0.827155 0.844830 0.853987 0.859915 0.875226 0.880858 0.886877 0.897462 0.907366 0.911191 0.924064 0.928961 0.936979 0.945852 0.961763 0.973824 0.975715 0.991726 1.004551 1.017431 1.027409 1.029399 1.045434 1.049744 1.052824 1.060884 1.071417 1.077631 1.080018 1.087582 1.106906 1.113477 1.132087 1.143512 1.147921 1.165864 1.178014 1.187900 1.198143 1.210361 1.229735 1.241735 1.262397 1.266107 1.319764 1.341273 1.363577 1.394866 1.415975 1.440597 1.488331 1.501257 1.537071 1.552046 1.581324 1.660281 1.727800 1.753317 1.792577 22.281927 22.343455 22.374699 22.445659 22.488771 22.510191 22.520153 22.532342 22.564370 22.576441 22.584616 22.594236 22.601167 22.637981 22.667490 22.671062 22.684581 22.699199 22.732876 22.747813 22.778050 22.790585 31.501750 31.535342 31.596203 41.459525 41.538760 41.556868 41.587046 29.116088 29.116444 29.116835 29.117181 22.045592 22.047744 22.044743 15.957565 15.956411 15.957079 15.955816 15.955774 15.957376 15.958308 15.957360 15.954485 15.956194 15.954386 15.954204 15.955608 15.953328 15.953969 15.954293 15.954464 15.954304 15.955515 15.954300 15.956401 15.955261 2.510417 2.542273 1.920712 2.429286 2.824762 2.050202 1.797004 1.543898 1.566335 1.573782 1.673012 1.653800 1.637290 1.650485 1.622914 1.716879 1.656794 1.695925 1.725689 1.666015 1.625804 1.633483 1.521518 1.636623 1.496470 1.541590 1.491110 1.302376 1.382802 1.396792 1.644549 1.291855 1.677121 1.372130 1.193720 1.337806 1.448915 1.164444 1.920635 1.473957 1.266789 1.236347 1.434231 1.468831 1.281879 1.327368 1.448891 1.630213 1.613076 1.337137 1.436882 1.284853 1.388717 1.744886 1.530904 1.544157 1.652711 1.485876 1.461894 1.581262 1.593615 1.977677 1.999487 1.959718 1.319913 1.555687 2.399728 1.225447 1.369149 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13252 0.85917 0.97089 0.87570 1.31000 1.03272 1.03218 0.44934 0.38369 0.22272 1.13238 0.85935 0.95448 0.89266 1.18053 1.01403 1.24673 0.41968 0.22644 0.49305 1.13255 0.85913 0.97846 0.85807 1.07770 1.27204 1.02302 0.28125 0.40413 0.32884 1.13233 0.85936 0.94580 0.90116 0.95998 1.25525 1.21326 0.15065 0.43633 0.41021 1.15919 0.83093 0.80981 0.77741 0.94597 1.17607 0.95432 0.11936 0.43983 0.05656 1.15921 0.83097 0.82912 0.72427 1.17306 0.96455 0.92527 0.41081 0.09250 0.08392 1.15905 0.83122 0.80105 0.75174 1.04480 1.06963 0.96575 0.18888 0.23722 0.15898 1.17429 0.81399 0.72588 0.64620 0.78580 0.87500 0.95685 0.00262 0.02746 0.22244 1.17433 0.81403 0.75614 0.31041 0.87294 0.92242 0.78850 0.21972 -0.16402 -0.16705 1.17431 0.81398 0.75285 0.36123 0.90583 0.87640 0.80531 0.11986 0.02117 -0.09346 1.17421 0.81408 0.72446 0.66885 0.90990 0.84292 0.94846 0.16541 0.07329 0.21183 1.17436 0.81391 0.75915 0.33937 0.83096 0.81149 0.93350 0.07985 0.05404 -0.11829 1.17432 0.81420 0.74430 0.57115 0.81186 0.88122 0.94254 0.26359 0.03780 0.21822 1.17434 0.81429 0.75768 0.43912 0.86055 0.78220 0.96216 0.26499 0.05522 0.10568 1.17452 0.81391 0.78800 0.27217 0.88555 0.74505 0.85713 0.11882 0.17541 0.04754 1.17435 0.81427 0.74829 0.51394 0.81117 0.93261 0.88138 0.27488 0.15108 -0.00819 1.17438 0.81397 0.75533 0.53624 0.82950 0.84451 0.94042 0.19048 0.13432 0.08216 1.17425 0.81437 0.73408 0.71789 0.83128 0.95606 0.90159 0.14656 0.21735 0.17669 1.17432 0.81406 0.74590 0.55968 0.85915 0.87916 0.89629 0.20512 0.13859 0.10894 1.17470 0.81391 0.81069 0.23746 0.78401 0.89330 0.73655 0.08273 0.11964 0.15942 1.17431 0.81391 0.74926 0.45058 0.89154 0.84420 0.88364 -0.05480 0.06814 -0.09032 1.17437 0.81415 0.75108 0.53776 0.83724 0.87332 0.90779 0.19065 0.18123 -0.01262 1.17440 0.81411 0.75248 0.55485 0.82112 0.84901 0.93784 0.12968 0.10382 0.11804 1.17439 0.81394 0.75451 0.54651 0.93677 0.81381 0.85699 0.09541 0.17683 0.11360 1.17440 0.81396 0.75236 0.58253 0.90905 0.80933 0.88584 0.04580 0.22112 0.18885 1.17434 0.81409 0.74870 0.54486 0.90567 0.83994 0.88528 0.03453 0.21574 0.20333 1.17431 0.81411 0.74445 0.53746 0.93387 0.83834 0.86840 0.11043 0.21219 0.12465 1.17449 0.81401 0.77835 0.32293 0.79230 0.85088 0.87826 -0.07144 0.10343 0.02926 1.17435 0.81432 0.74850 0.68763 0.78197 0.92533 0.92769 0.12055 0.17272 0.18449 0.50081 0.19533 0.50345 0.21911 0.50609 0.21264 0.51259 0.22685 0.51223 0.23814 0.51262 0.24319 0.51319 0.22115 0.50973 0.23863 0.51211 0.26306 0.50916 0.23346 0.51757 0.23955 0.51538 0.25272 0.51588 0.25760 0.51598 0.23073 0.51169 0.22090 0.47328 0.14945 0.51159 0.23729 0.51536 0.24313 0.51151 0.26402 0.51300 0.24155 0.51165 0.26632 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 48 49 50 O O O O N N N C C C C 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 -0.268940 -0.419340 -0.215178 -0.264334 -0.269447 -0.193668 -0.208326 -0.230528 0.472583 0.262514 -0.533421 0.321651 -0.459207 -0.216224 0.121892 -0.293767 -0.301298 -0.670123 -0.381215 0.187576 0.269543 -0.254976 -0.255375 -0.282769 -0.383242 -0.366477 -0.358208 0.327529 -0.537548 0.303861 0.277438 0.281268 0.260559 0.249635 0.244189 0.265659 0.251642 0.224832 0.257382 0.242879 0.231905 0.226522 0.253292 0.267412 0.377264 0.251120 0.241515 0.224465 0.245449 0.222035 0.00000 -2.80224430e-01 1.41676956e-01 1.75115132e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7123 0.3601 4.4510 4.5220 -134.9519 -159.6597 -169.0283 8.3308 -8.7380 -2.4417 19.5947 -5.1130 -14.4817 8.3308 -8.7380 -2.4417 199.5138 37.8125 47.9375 -33.8963 48.6003 -34.9015 -35.9005 -11.3984 5.0725 19.1105 -7147.3730 -2614.8281 -2693.3956 79.4671 -266.1876 -225.8278 -43.9922 -28.0406 43.8665 -1917.4453 -1868.1319 -924.6616 -124.4729 40.2156 24.0346 0 -1314.3616458 8.974E-9 4.043E-5 14.5681871,-3.8014121,-10.766775,6.1937455,-6.4965191,-1.815355 C01 [X(C22H21N3O4)] -0.2802244 0.141677 1.7511513 @ 0.000002670 0.000000865 0.000070128 0.000017937 -0.000013120 -0.000011461 0.000021320 0.000019591 -0.000007747 0.000020756 0.000008625 -0.000011987 -0.000125444 0.000011836 0.000212534 0.000014894 0.000026345 -0.000060042 0.000003469 -0.000081325 0.000046293 -0.000003890 -0.000044525 -0.000027175 0.000014294 -0.000012975 0.000016411 -0.000006168 -0.000028256 -0.000188669 -0.000019312 0.000040422 -0.000011478 0.000085904 0.000098084 0.000058218 -0.000026086 0.000020651 0.000022211 -0.000013029 -0.000022399 -0.000023837 0.000172506 -0.000016514 -0.000138078 0.000002858 0.000014373 0.000018508 0.000011508 0.000005216 0.000062765 -0.000052174 0.000035095 -0.000017920 0.000008840 -0.000004105 -0.000019010 -0.000062751 -0.000039568 0.000026215 -0.000053230 0.000045430 -0.000049685 -0.000023012 -0.000023005 -0.000037562 0.000003493 -0.000005223 0.000035290 0.000040521 -0.000043643 0.000048755 0.000023475 -0.000017141 0.000020745 -0.000057242 -0.000003500 -0.000002805 -0.000029848 0.000018580 -0.000032594 -0.000009234 0.000013387 -0.000029742 0.000003374 -0.000035078 0.000046771 -0.000005873 0.000012448 0.000013529 0.000007496 -0.000001574 0.000006761 0.000013870 -0.000005741 -0.000000910 0.000007051 -0.000010097 0.000006333 -0.000005800 0.000010524 0.000003073 0.000007878 0.000002239 0.000000794 0.000002592 0.000009589 0.000007456 0.000013294 0.000003545 0.000015996 -0.000002220 0.000001368 -0.000003601 0.000009687 -0.000009812 0.000005421 -0.000016099 -0.000020194 -0.000014287 0.000004976 -0.000001626 -0.000007916 0.000002843 0.000005204 -0.000012172 -0.000006509 0.000017916 -0.000008143 -0.000010842 -0.000000323 0.000001102 0.000004588 0.000008844 0.000003804 0.000013080 0.000003741 -0.000009930 -0.000001300 -0.000013660 0.000018319 0.000002832 0.000010196 -0.000011024 -0.000011149 0.000005491 -0.000014157 0.000003204 0.000003799 -0.000015504 370.25309999999973 AuxInfo=1/0/N:18,29,23,22,16,19,17,13,24,25,26,27,14,11,21,28,12,9,10,8,20,15,7,6,5,2,3,1,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1,28.1/rA:50O1OO1ONNNCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s6s8;s5;s8;s7s10;s9;s6;s1s5;s13s14;s10;s7;s12;s2s3s11;s15;s17;s19s22;s21;s21;s24;s25;s4s26s27;s4;s8;s11;s11;s13;s14;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s2;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000131456 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H21N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.25309999999973 0 1 AuxInfo=1/0/N:18,29,23,22,16,19,17,13,24,25,26,27,14,11,21,28,12,9,10,8,20,15,7,6,5,2,3,1,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1,28.1/rA:50O1OO1ONNNCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s6s8;s5;s8;s7s10;s9;s6;s1s5;s13s14;s10;s7;s12;s2s3s11;s15;s17;s19s22;s21;s21;s24;s25;s4s26s27;s4;s8;s11;s11;s13;s14;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s2;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29875.inp" -scrdir="/scratch/" chk=000131456-Freq.chk nprocshared=8 mem=21GB #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 000131456 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 16 16 16 16 14 14 14 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000061 0.114539 0.017089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.413569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2793.3288927698 332 780 332 103 103 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 50 50 50 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 0 0 0 370.25309999999973 AuxInfo=1/0/N:18,29,23,22,16,19,17,13,24,25,26,27,14,11,21,28,12,9,10,8,20,15,7,6,5,2,3,1,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1,28.1/rA:50O1OO1ONNNCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s6s8;s5;s8;s7s10;s9;s6;s1s5;s13s14;s10;s7;s12;s2s3s11;s15;s17;s19s22;s21;s21;s24;s25;s4s26s27;s4;s8;s11;s11;s13;s14;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s2;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549128 0.000000 3.569991 2.322531 0.000000 6.415031 10.417505 8.711575 0.000000 2.330838 4.347307 3.113415 6.602734 0.000000 4.533151 5.496282 5.286794 8.179656 2.889939 0.000000 5.143667 5.062813 5.194704 8.221475 3.021095 1.411345 0.000000 2.737636 3.787683 2.943996 7.999931 1.504860 2.511342 2.965877 0.000000 3.541239 4.959781 4.437214 8.275861 2.413670 1.406483 2.491301 1.506316 0.000000 3.655874 4.420026 3.691765 6.508082 1.434621 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3.594098 3.843297 4.048728 2.528211 4.534773 3.026938 5.743114 4.261977 4.943795 0.000000 6.070272 5.497718 5.656521 7.530879 3.797919 3.713775 2.436085 4.477295 4.605210 2.458686 4.443925 1.425123 5.825415 4.674781 4.909773 5.866427 2.798324 2.883302 0.000000 4.143583 1.407540 1.247429 9.266266 3.092652 4.633702 4.428398 2.564920 3.915301 3.472687 1.516738 4.155245 5.069770 5.969309 3.973613 6.195662 3.911372 5.305668 5.085619 0.000000 2.405267 6.511570 4.749156 4.236764 2.522357 4.722430 4.946787 3.847583 4.405169 3.006948 5.022290 4.171372 5.006107 5.482244 1.501810 5.653489 3.101013 6.395171 5.056150 5.230191 0.000000 5.596116 5.398721 4.970280 6.377084 3.758579 5.244372 4.279008 4.912283 5.634072 2.473134 4.931207 2.865009 6.894938 6.376226 4.423003 7.299278 1.407603 5.134661 2.441391 4.895734 4.237674 0.000000 6.397490 5.764178 5.775029 7.115873 4.281246 4.935333 3.742986 5.224236 5.642680 2.848247 5.143500 2.476636 6.900398 5.951158 5.189725 7.069454 2.430148 4.265125 1.408402 5.413146 5.091425 1.411787 0.000000 3.620841 7.230387 5.777576 3.681860 3.090971 4.550951 4.654526 4.445983 4.647921 3.087061 5.602652 3.861764 5.229511 5.117922 2.575208 5.520377 3.233343 6.001208 4.527337 6.041186 1.422051 4.028103 4.604354 0.000000 2.884822 7.295558 5.282409 3.756238 3.725445 6.100171 6.340509 4.961125 5.652659 4.247979 6.074686 5.503543 6.146662 6.832103 2.495468 6.876875 4.021608 7.789763 6.292752 6.019265 1.415813 5.070006 6.118614 2.440793 0.000000 4.775323 8.504681 7.005418 2.382163 4.475312 5.812686 5.857123 5.848343 6.005398 4.334541 6.982868 5.006417 6.490119 6.227394 3.851620 6.644529 4.198898 7.110971 5.405348 7.347412 2.455725 4.693180 5.269300 1.403667 2.817799 0.000000 4.254670 8.559374 6.601082 2.496863 4.944021 7.108235 7.282306 6.259700 6.828910 5.231446 7.373747 6.368179 7.269258 7.718929 3.808883 7.830372 4.830717 8.686492 6.957184 7.330462 2.463391 5.609087 6.633889 2.831347 1.410025 2.457938 0.000000 5.035402 9.100284 7.360562 1.401292 5.243412 6.982576 7.071890 6.630543 6.975621 5.262331 7.764442 6.153930 7.415358 7.454120 4.336022 7.726265 4.900814 8.384892 6.566576 7.912945 2.838822 5.436388 6.251523 2.444137 2.439793 1.418719 1.418329 0.000000 7.103076 11.245237 9.388657 1.465703 7.611180 9.428613 9.505086 8.990391 9.388553 7.623127 10.097588 8.534223 9.750308 9.840558 6.600224 10.051301 7.061127 10.789512 8.804409 10.087924 5.144852 7.411630 8.292001 4.895454 4.298906 3.725985 2.890034 2.452912 0.000000 2.150889 4.088586 2.805356 8.142715 2.076776 3.400382 4.041894 1.104057 2.133062 3.378906 2.171003 4.148156 2.798736 4.400723 2.431516 4.139566 4.355240 5.264798 5.516033 2.769507 3.924996 5.673956 6.158171 4.788313 4.810524 6.152182 6.179975 6.749190 9.003576 0.000000 4.597067 2.663029 3.138644 10.077521 3.476237 3.557282 3.716372 2.161564 2.774457 4.028313 1.106777 4.168495 3.723938 4.677531 4.531700 4.759397 5.036192 4.339237 5.299433 2.133337 5.927297 6.002829 6.114912 6.519693 6.962525 7.917248 8.293965 8.711200 11.052457 2.517825 0.000000 4.752113 2.560834 3.212812 9.223013 2.862450 3.028591 2.537891 2.215270 2.868649 2.770141 1.103456 2.670033 4.194538 4.365537 4.213258 4.931951 3.714407 3.193425 3.619621 2.136279 5.342302 4.450320 4.409689 5.681043 6.500823 7.017849 7.703108 7.924517 10.290153 3.109655 1.762361 0.000000 3.767339 6.421413 5.556747 8.973993 3.982846 3.304254 4.620522 3.050458 2.212247 5.128919 4.186865 5.358165 1.088873 3.348682 4.135649 2.268030 6.394657 5.570046 6.757789 5.300169 5.268132 7.598341 7.749096 5.703369 6.229311 6.936453 7.394608 7.702615 9.939421 2.775821 4.017851 4.820160 0.000000 6.287135 7.552776 7.459879 8.777002 4.858198 2.177120 2.795067 4.648567 3.327845 4.813534 5.354932 3.910236 3.367020 1.087591 5.646988 2.270854 6.104032 2.932586 4.672705 6.788512 6.108298 6.613628 5.988474 5.516075 7.476803 6.480606 8.235107 7.795794 10.137023 5.424154 5.537184 5.014808 4.397570 0.000000 5.828285 8.198763 7.703483 9.365285 5.391668 3.306237 4.627218 4.799521 3.351042 6.040058 5.831435 5.689852 2.266243 2.217163 5.737947 1.088713 7.401471 5.133836 6.835054 7.226598 6.429068 8.304735 8.048335 6.240808 7.580518 7.250905 8.455771 8.306920 10.540380 5.048445 5.719673 5.997713 2.745997 2.751319 0.000000 3.784351 4.790882 3.485349 5.792756 2.621222 5.140113 4.670603 3.907611 4.984506 2.155975 4.218131 3.442954 6.129103 6.341951 2.796836 6.882282 1.093972 5.904584 3.891792 3.889697 2.778765 2.174292 3.426239 3.307840 3.375477 4.197859 4.245321 4.594392 6.614882 4.305003 5.311449 4.251458 6.563497 6.892297 7.879226 0.000000 7.010253 5.180085 6.137327 9.887394 4.781242 3.307125 2.115560 4.566736 4.278968 3.989926 4.068012 2.707569 5.368953 4.087977 6.150345 5.268464 4.877371 1.104223 2.710226 5.117578 6.815658 4.881936 3.939866 6.493203 8.163095 7.591574 9.071013 8.814098 11.184027 5.645356 4.395508 3.042349 6.350324 4.034679 6.177414 5.857023 0.000000 7.249676 6.676627 7.227893 9.444223 5.152987 3.009952 2.167973 5.084087 4.339344 4.438427 5.096371 3.034556 5.119768 3.208193 6.345616 4.564921 5.453959 1.109995 3.066435 6.337847 6.795477 5.472556 4.431465 6.178032 8.199541 7.136845 8.958318 8.484763 10.832996 6.139963 5.420651 4.255746 6.197438 2.730331 5.301459 6.471371 1.794446 0.000000 6.800061 5.737560 6.487201 10.227671 4.873389 2.502466 2.097584 4.288771 3.482669 4.545997 4.085848 3.390722 4.216910 2.860426 6.143175 3.900677 5.756825 1.102164 3.945656 5.462578 6.961532 6.095415 5.314977 6.678646 8.352718 7.851991 9.331929 9.107317 11.541067 5.259321 4.090765 3.365855 5.207314 2.857614 4.694730 6.638144 1.792462 1.794350 0.000000 6.977241 6.151480 6.566473 8.279853 4.694813 3.969187 2.640192 5.188534 5.071260 3.451330 5.084383 2.178403 6.201343 4.711727 5.844961 6.025177 3.891992 2.521966 1.093857 5.868141 6.001793 3.426089 2.161785 5.347899 7.277026 6.152946 7.895187 7.394306 9.608595 6.270008 5.798989 4.152820 7.207705 4.484867 6.923179 4.985587 2.297991 2.401018 3.618492 0.000000 6.214532 5.955139 5.455776 6.355743 4.620534 6.322451 5.372004 5.821957 6.647775 3.457953 5.797602 3.959164 7.897217 7.450258 5.094012 8.345282 2.172692 6.191366 3.438907 5.537579 4.742779 1.094342 2.185752 4.594957 5.316478 5.030082 5.687625 5.549842 7.249818 6.489202 6.878490 5.371964 8.547616 7.681768 9.343221 2.505658 5.869858 6.500896 7.160319 4.335918 0.000000 7.473749 6.556968 6.738959 7.616774 5.376336 5.860895 4.602029 6.295660 6.664087 3.943339 6.130209 3.459749 7.907251 6.789261 6.256934 7.981835 3.429710 4.871443 2.168094 6.355322 6.057968 2.183616 1.095327 5.469471 7.014733 5.951157 7.395398 6.905703 8.779144 7.242904 7.065001 5.323614 8.788808 6.696542 8.929896 4.342618 4.431619 4.877463 5.948233 2.477204 2.531780 0.000000 3.940669 6.981662 5.826800 4.540625 2.861276 3.677281 3.731166 4.081591 4.034056 2.654484 5.193376 3.067125 4.667502 4.191102 2.818252 4.775377 3.149462 5.016597 3.760186 5.860812 2.187298 3.847505 4.104000 1.094094 3.437248 2.158907 3.925257 3.430502 5.850484 4.628038 6.067503 5.127257 5.315033 4.498530 5.529017 3.557434 5.576749 5.125300 5.707375 4.470239 4.611093 4.981384 0.000000 2.611647 7.079735 4.896730 4.664173 3.960241 6.524287 6.828210 4.999295 5.861388 4.694204 6.038205 6.046911 6.322696 7.325664 2.658443 7.234737 4.473043 8.290107 6.926004 5.796562 2.163157 5.623561 6.756677 3.426800 1.094901 3.912024 2.177660 3.436558 4.968278 4.636962 6.859435 6.614136 6.247009 8.076059 7.943615 3.660469 8.621404 8.813117 8.772327 7.945687 5.830913 7.686936 4.335122 0.000000 5.906751 0.995841 2.392218 10.653612 4.926702 6.391374 5.942252 4.522910 5.805300 4.998713 3.265221 5.562843 6.963302 7.741380 5.750086 8.051986 5.047973 6.540296 6.141426 1.969753 6.860899 5.688619 6.211032 7.676020 7.484356 8.889761 8.720883 9.357976 11.379565 4.687781 3.561988 3.493117 7.172520 8.477368 9.081883 4.957133 6.056981 7.575816 6.710796 6.854516 6.080738 6.953832 7.543790 7.173563 0.000000 5.726924 9.191715 7.866540 2.560309 5.187448 6.083902 6.052641 6.516551 6.495304 4.860007 7.615950 5.256794 6.948403 6.343264 4.751845 6.884910 4.768184 7.164988 5.461680 8.094754 3.454953 5.018083 5.352167 2.182984 3.911407 1.093989 3.439210 2.167457 4.022944 6.932355 8.536072 7.526374 7.494408 6.413886 7.423904 4.953813 7.674177 7.021048 7.950933 6.056381 5.360020 5.893408 2.505131 5.005461 9.628512 0.000000 4.918325 9.245256 7.185477 2.791051 5.864598 8.139304 8.329381 7.129920 7.775898 6.204616 8.208688 7.396832 8.175232 8.757407 4.663662 8.797924 5.707349 9.742974 7.967290 8.032091 3.446804 6.453662 7.558998 3.925214 2.168953 3.457181 1.093984 2.195258 2.589811 6.943460 9.112693 8.599532 8.206740 9.300738 9.393966 5.000570 10.100320 10.038807 10.377724 8.926065 6.403816 8.283342 5.019124 2.500454 9.314983 4.350749 0.000000 6.893350 11.433666 9.454980 2.133696 7.721870 9.551128 9.780854 9.010315 9.383749 7.933904 10.204250 8.907446 9.613898 9.908392 6.575776 9.964137 7.497571 11.118886 9.334097 10.207875 5.201112 8.021909 8.933367 5.127350 4.224515 4.092590 2.878239 2.777550 1.107154 8.901262 11.099895 10.502474 9.689894 10.277977 10.388136 6.987091 11.577388 11.209915 11.791100 10.159842 7.941730 9.513330 6.119797 4.756077 11.571732 4.512527 2.385103 0.000000 8.147336 12.217477 10.420460 2.048624 8.555078 10.222631 10.262620 9.949444 10.276953 8.478028 11.054615 9.292311 10.620459 10.562586 7.600731 10.820823 7.900409 11.488654 9.457208 11.083663 6.122586 8.119888 8.912104 5.714846 5.364378 4.430422 3.962042 3.327773 1.099804 10.011157 12.018639 11.190314 10.848741 10.773196 11.265997 7.526450 11.888908 11.445950 12.271441 10.195359 7.914993 9.301531 6.589136 6.064175 12.363178 4.486081 3.683828 1.804817 0.000000 7.104645 10.915578 9.051557 2.133821 7.590772 9.655909 9.635094 8.998193 9.562817 7.556380 9.989299 8.560819 10.043144 10.211157 6.601455 10.459694 6.822668 10.931277 8.782968 9.819960 5.194616 7.129132 8.133215 5.127063 4.225153 4.099378 2.874746 2.777131 1.107302 8.997549 10.977746 10.188131 10.224775 10.555546 11.034801 6.266581 11.228152 11.046921 11.712366 9.649193 6.832008 8.597027 6.126045 4.770318 10.960420 4.529481 2.383214 1.809695 1.805017 0.000000 C22H21N3O4 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 0 0 0 370.25309999999973 AuxInfo=1/0/N:18,29,23,22,16,19,17,13,24,25,26,27,14,11,21,28,12,9,10,8,20,15,7,6,5,2,3,1,4/E:(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,27.1,28.1/rA:50O1OO1ONNNCC3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s6s8;s5;s8;s7s10;s9;s6;s1s5;s13s14;s10;s7;s12;s2s3s11;s15;s17;s19s22;s21;s21;s24;s25;s4s26s27;s4;s8;s11;s11;s13;s14;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s2;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2383682 0.1155259 0.1120137 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= 23436 NPrTT= 120967 LenC2= 19933 LenP2D= 61458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.33D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 318 318 318 318 318 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1313.78606982003 -1312.63242900269 1.153640817337 -1313.66600996532 -1.033580962634 -1314.23765265199 -0.571642686662 -1314.32378386769 -0.086131215708 -1314.35378706933 -0.030003201636 -1314.35983912891 -0.006052059578 -1314.36127717079 -0.001438041885 -1314.36149640013 -0.000219229338 -1314.36153346484 -0.000037064707 -1314.36170670241 -0.000173237570 -1314.36169797340 0.000008729006 -1314.36170826383 -0.000010290433 -1314.36170823637 0.000000027465 -1314.36170842674 -0.000000190372 -1314.36170844232 -0.000000015583 -1314.36170844287 -0.000000000544 -1314.36170844302 -0.000000000151 -1314.36170844313 -0.000000000109 -1314.36170844 19 1.308075923877e+03 -8.652362070824e+03 3.236595545733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673651. IVT= 354518 IEndB= 354518 NGot= 2818572288 MDV= 1290361490 LenX= 1290361490 LenY= 1290250825 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= 55278 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546333985. 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 6.16D+02 1.02D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 2.33D+02 2.83D+00. 150 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 7.33D-01 6.70D-02. 150 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 4.63D-04 1.29D-03. 114 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 7.31D-08 2.43D-05. 21 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 1.20D-11 2.08D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 2.73D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 738 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.391 31.148 241.455 0.379 0.830 268.014 532.281 79.718 454.258 -0.106 -45.045 581.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7025.900S 2017-07-16T12:39:19.000+02:00 -18.80960 -18.79495 -18.76801 -18.72578 -14.08098 -14.06934 -14.03526 -10.03942 -9.99345 -9.96668 -9.96443 -9.95455 -9.95285 -9.95228 -9.94705 -9.92964 -9.92604 -9.92370 -9.91230 -9.91063 -9.91025 -9.90841 -9.90818 -9.90646 -9.90600 -9.90431 -9.90212 -9.89274 -9.89008 -1.01609 -0.97035 -0.96358 -0.94046 -0.93652 -0.86194 -0.84590 -0.77695 -0.77301 -0.73552 -0.70885 -0.69517 -0.69067 -0.68248 -0.67878 -0.66895 -0.64099 -0.62711 -0.61143 -0.58315 -0.56507 -0.55378 -0.55168 -0.53807 -0.52730 -0.52099 -0.50411 -0.48515 -0.47834 -0.46866 -0.45838 -0.44813 -0.44234 -0.42780 -0.42549 -0.42248 -0.41450 -0.41414 -0.40989 -0.40699 -0.40049 -0.39832 -0.39167 -0.38619 -0.37652 -0.37217 -0.36863 -0.36747 -0.35575 -0.35521 -0.35001 -0.34600 -0.34173 -0.33876 -0.33521 -0.33108 -0.32673 -0.32314 -0.31863 -0.31424 -0.30820 -0.27972 -0.27770 -0.27506 -0.26899 -0.25028 -0.23372 -0.22720 -0.22195 -0.20565 -0.20364 -0.18918 -0.18766 -0.17143 -0.06190 -0.05124 -0.04195 -0.03905 -0.03114 -0.01506 0.01322 0.03140 0.03975 0.04260 0.04809 0.06883 0.07127 0.08907 0.09259 0.09451 0.09669 0.10166 0.10283 0.11431 0.11847 0.12460 0.12809 0.13021 0.13718 0.14068 0.14221 0.14711 0.14861 0.15463 0.15828 0.16119 0.16234 0.16554 0.16721 0.16889 0.17377 0.18307 0.18766 0.18960 0.19642 0.20181 0.20369 0.21472 0.21880 0.22028 0.22641 0.22957 0.23203 0.23723 0.24646 0.24983 0.25447 0.26571 0.26980 0.27556 0.28113 0.28340 0.29221 0.29342 0.30046 0.30236 0.30649 0.30775 0.31257 0.32182 0.32469 0.33127 0.33484 0.34418 0.34797 0.35316 0.35687 0.35816 0.36202 0.36532 0.37094 0.37412 0.38028 0.38135 0.38378 0.38890 0.39292 0.39811 0.39958 0.40335 0.40738 0.40994 0.41372 0.42043 0.42359 0.42623 0.43094 0.43456 0.44248 0.44724 0.45565 0.45673 0.46299 0.46650 0.47650 0.48361 0.48723 0.49355 0.50323 0.50898 0.51891 0.52471 0.53179 0.53573 0.54075 0.55407 0.56049 0.58003 0.59128 0.60521 0.61242 0.61309 0.61801 0.62583 0.62767 0.63345 0.64335 0.65202 0.66492 0.67262 0.67794 0.68102 0.69543 0.69981 0.70050 0.72194 0.72946 0.74945 0.76126 0.77613 0.78259 0.79074 0.79767 0.80503 0.81752 0.82712 0.84483 0.85398 0.85991 0.87521 0.88086 0.88687 0.89746 0.90735 0.91118 0.92406 0.92895 0.93697 0.94584 0.96177 0.97381 0.97570 0.99172 1.00452 1.01741 1.02743 1.02940 1.04543 1.04971 1.05281 1.06082 1.07139 1.07759 1.08002 1.08758 1.10689 1.11347 1.13208 1.14351 1.14792 1.16585 1.17801 1.18791 1.19810 1.21030 1.22974 1.24173 1.26239 1.26613 1.31975 1.34125 1.36358 1.39486 1.41597 1.44060 1.48834 1.50124 1.53704 1.55205 1.58128 1.66028 1.72780 1.75332 1.79259 22.28192 22.34346 22.37470 22.44567 22.48877 22.51019 22.52014 22.53233 22.56438 22.57643 22.58462 22.59423 22.60116 22.63798 22.66748 22.67107 22.68458 22.69920 22.73286 22.74781 22.77806 22.79057 31.50175 31.53534 31.59619 41.45953 41.53877 41.55686 41.58703 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 48 49 50 O O O O N N N C C C C 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 -0.268926 -0.419339 -0.215176 -0.264271 -0.269520 -0.193316 -0.208464 -0.230836 0.472283 0.262906 -0.533300 0.321723 -0.459117 -0.216125 0.121911 -0.293658 -0.301497 -0.670246 -0.381249 0.187552 0.269590 -0.255005 -0.255405 -0.282962 -0.383199 -0.366452 -0.358150 0.327340 -0.537586 0.303924 0.277444 0.281303 0.260541 0.249559 0.244166 0.265621 0.251666 0.224865 0.257425 0.242921 0.231886 0.226511 0.253297 0.267441 0.377280 0.251094 0.241550 0.224488 0.245445 0.222070 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 23 24 25 26 27 28 29 O O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.268926 -0.042059 -0.215176 -0.264271 -0.269520 -0.193316 -0.208464 0.073088 0.472283 0.262906 0.025447 0.321723 -0.198576 0.033434 0.121911 -0.049493 -0.035876 0.063710 -0.138328 0.187552 0.269590 -0.023120 -0.028894 -0.029665 -0.115758 -0.115359 -0.116600 0.327340 0.154417 0.00000 -2.68326968e-01 -1.70811520e-01 1.75036798e+00 3.17390699e+02 3.11478918e+01 2.41454939e+02 3.78756551e-01 8.29767919e-01 2.68013590e+02 -6.0353 -0.0004 0.0005 0.0005 5.9472 7.1522 21.1159 23.8381 32.8120 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0374 23.7500 32.7786 34.0678 46.4199 59.3550 66.1611 72.4802 89.9465 92.9819 117.9211 151.6839 154.8970 170.4913 179.3105 201.1020 223.1791 233.8352 234.4422 264.8580 276.3181 282.6889 305.2376 319.2216 321.0016 361.8576 375.2033 394.5180 415.4198 431.4146 441.1965 472.8525 478.8755 490.6585 495.6703 533.9624 537.0058 569.7744 578.1610 589.9369 611.9510 614.8762 627.7612 633.6931 642.1381 672.2146 686.5199 692.6662 705.1377 731.7759 748.6159 753.0390 759.8057 772.9038 792.9092 818.1917 829.8749 836.4958 846.1648 853.8076 865.2078 877.3448 888.1615 911.0648 935.8320 955.0997 965.2128 971.8036 986.1180 1001.9986 1009.8838 1016.5186 1036.9219 1043.1796 1056.8192 1077.4373 1094.2568 1109.0711 1112.9096 1116.0653 1125.5614 1133.9266 1147.1192 1158.1838 1174.7376 1178.5842 1181.0874 1195.3909 1217.7230 1234.3230 1238.9112 1250.6968 1265.9106 1285.5339 1302.0110 1304.1589 1308.3788 1336.9179 1344.3843 1357.9650 1368.0696 1372.6726 1379.0318 1420.8550 1421.6162 1432.7923 1434.6207 1437.0286 1443.2635 1466.3311 1468.1113 1468.9106 1473.4476 1491.8336 1498.7417 1499.8856 1545.1836 1555.9583 1572.9718 1581.4259 1605.3849 1618.3461 1676.6511 2947.1602 2962.2987 3014.6487 3040.6286 3043.0162 3051.4434 3077.0869 3100.1691 3125.9845 3135.2589 3147.7953 3148.3378 3150.7207 3162.6016 3167.3871 3172.3787 3174.8697 3208.9551 3223.6710 3244.5885 3512.6350 10.7516 6.4716 4.8049 5.6891 4.3212 4.6438 5.4453 4.8837 5.0831 3.5030 3.8752 4.0031 5.5518 4.5100 4.8958 4.8936 2.4282 1.3453 1.3722 3.6602 4.6771 4.7787 4.2408 4.0186 5.6027 5.9741 5.3737 4.4845 2.9502 4.3719 5.3647 3.7320 3.6193 3.2304 2.6777 3.3510 3.7784 4.5706 5.0675 4.7909 3.4672 3.4968 5.4873 3.2316 2.0559 4.3332 4.7045 1.2293 4.7779 4.1208 3.0804 1.9057 2.9506 5.4676 1.4390 1.2537 3.5413 2.0127 1.5707 3.6651 1.3796 4.5995 3.7939 2.7857 1.3660 1.3954 1.3635 1.3147 8.6772 2.8830 2.1644 3.7533 2.7531 1.7779 1.9435 2.0723 2.7560 1.4266 1.2601 1.3493 2.2558 1.7203 1.9912 1.3316 1.2615 1.2571 1.2861 1.7679 1.7608 3.0246 1.7817 2.0196 2.6166 2.4510 1.9160 1.3335 1.7846 3.3482 2.2257 4.2068 3.4248 2.6654 4.6495 3.3644 3.1760 1.5800 1.2176 1.1769 1.5826 4.1888 1.0499 1.1054 1.0786 2.6556 2.4090 1.0884 9.8216 6.3274 7.0517 7.5489 6.2661 6.3478 8.4450 1.0440 1.0327 1.0636 1.0903 1.0855 1.1040 1.0938 1.1003 1.0997 1.0853 1.0877 1.0882 1.0894 1.0938 1.0959 1.0971 1.1004 1.0906 1.0976 1.1077 1.0640 0.0028 0.0022 0.0030 0.0039 0.0055 0.0096 0.0140 0.0151 0.0242 0.0178 0.0317 0.0543 0.0785 0.0772 0.0927 0.1166 0.0713 0.0433 0.0444 0.1513 0.2104 0.2250 0.2328 0.2413 0.3401 0.4609 0.4457 0.4112 0.3000 0.4794 0.6153 0.4916 0.4890 0.4582 0.3876 0.5629 0.6420 0.8742 0.9980 0.9824 0.7650 0.7789 1.2741 0.7646 0.4995 1.1537 1.3064 0.3475 1.3997 1.3001 1.0171 0.6367 1.0036 1.9244 0.5330 0.4945 1.4370 0.8298 0.6626 1.5742 0.6085 2.0859 1.7633 1.3623 0.7048 0.7500 0.7484 0.7315 4.9715 1.7054 1.3005 2.2850 1.7440 1.1399 1.2789 1.4174 1.9443 1.0339 0.9196 0.9902 1.6838 1.3032 1.5438 1.0524 1.0257 1.0288 1.0570 1.4884 1.5384 2.7150 1.6113 1.8613 2.4705 2.3865 1.9137 1.3363 1.8000 3.5260 2.3701 4.5706 3.7766 2.9590 5.2096 4.0018 3.7817 1.9110 1.4765 1.4319 1.9422 5.3065 1.3332 1.4053 1.3796 3.4822 3.1882 1.4426 13.8164 9.0255 10.2799 11.1232 9.5149 9.7952 13.9873 5.3426 5.3395 5.6953 5.9390 5.9221 6.0568 6.1020 6.2309 6.3311 6.2857 6.3500 6.3549 6.3720 6.4460 6.4776 6.5051 6.5351 6.6167 6.7207 6.8706 7.7348 0.9797 1.0877 1.0238 0.2245 0.2096 0.1091 0.6747 2.5946 0.3828 3.0582 6.8995 0.9611 3.2706 1.1367 3.3910 0.3881 2.2689 0.8301 0.1208 0.8424 4.9038 0.4974 1.6353 1.6660 5.7228 4.3040 2.5581 0.3602 0.4450 1.7984 0.9788 17.5906 5.3119 1.1154 36.7411 14.0039 36.4775 13.6343 26.3759 4.7708 42.7208 8.7722 7.9763 24.4602 75.9817 17.4141 12.6639 93.1997 18.4239 4.7946 22.8814 11.6246 97.0955 11.5679 18.1349 3.1677 8.1460 55.9962 4.1369 4.7945 2.0351 4.9876 0.2869 17.9783 3.6381 1.5503 2.9897 0.7570 56.6178 28.8056 31.1372 17.2016 267.2459 15.6205 7.0901 18.8872 12.8899 13.0863 0.1655 14.0177 85.7745 20.5867 55.4823 1.2588 31.2624 156.4125 7.4804 19.2201 2.9173 164.9091 8.2594 23.3896 180.3456 137.0013 93.4379 5.5898 172.2258 14.8543 16.3985 48.7612 40.6023 54.9342 33.3913 3.0625 0.7727 5.0662 17.3895 8.8908 26.1963 4.9180 13.5376 18.0669 52.0160 140.5818 47.4838 30.8708 147.5761 3.5160 9.2347 53.4149 38.0819 147.9725 179.8197 84.3802 77.6740 10.9340 21.4002 20.4498 44.3100 3.1082 13.1872 25.8373 2.2269 4.1962 7.2413 10.8184 21.1493 13.6048 3.5597 11.7833 3.6548 0.9314 1.6577 22.4846 8 8 8 8 7 7 7 6 6 6 6 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 0.01 0.01 0.00 0.16 -0.05 0.42 -0.34 0.04 -0.47 -0.03 -0.09 0.02 -0.01 0.07 0.00 0.07 0.01 -0.02 0.04 0.00 -0.01 -0.01 0.03 0.00 0.05 0.02 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