Gaussian 09 GINC-KIMIK2124 CBGUSER 000045821 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 303.6803999999998 0 1 AuxInfo=1/0/N:11,23,20,21,16,17,14,15,18,19,6,7,8,9,13,12,22,4,5,10,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16790.inp" -scrdir="/scratch/" chk=000045821.chk nprocshared=8 mem=31GB #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 000045821 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 35 14 14 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 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 22 4 5 11 8 9 10 6 8 24 7 9 25 7 26 27 28 29 30 31 32 33 12 13 34 35 36 37 14 15 16 17 18 38 19 39 20 40 21 41 22 42 22 43 23 44 23 45 46 1.7209 1.4739 1.4739 1.4598 1.4723 1.4722 1.4584 1.535 1.5476 1.0958 1.535 1.5478 1.0959 1.5319 1.095 1.0963 1.0963 1.0951 1.0937 1.0994 1.098 1.0958 1.5216 1.5215 1.1021 1.0947 1.0956 1.0956 1.38 1.3803 1.3803 1.3801 1.3949 1.0856 1.3949 1.0833 1.3948 1.0859 1.3948 1.0856 1.395 1.087 1.395 1.087 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 26 5 5 5 6 6 28 3 3 3 4 4 30 3 3 3 5 5 32 3 3 3 12 12 13 2 2 2 35 35 36 10 10 14 10 10 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 1 1 18 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 11 11 9 10 10 6 8 24 8 24 24 7 9 25 9 25 25 7 26 27 26 27 27 6 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 12 13 34 13 34 34 35 36 37 36 37 37 14 15 15 16 17 17 18 38 38 19 39 39 20 40 40 21 41 41 22 42 42 22 43 43 23 44 44 23 45 45 18 19 19 21 46 46 101.7561 113.1694 113.168 112.2202 111.7217 111.7246 104.554 106.0596 112.8523 111.6479 112.2917 109.2306 104.549 106.0637 112.9015 111.6449 112.252 109.2281 104.2376 112.7743 110.7899 111.8657 109.5746 107.5964 104.2361 110.7993 112.7678 109.5889 111.8268 107.6192 112.0046 112.4001 110.4579 106.625 108.3902 106.705 112.0043 111.2254 110.7389 107.7341 105.9838 108.9502 112.376 112.4065 107.4223 111.863 106.5282 105.7327 114.1237 109.9594 109.956 107.9321 107.929 106.6454 118.9287 118.9129 122.1584 118.909 118.9316 122.1594 118.9246 122.0079 119.0572 118.9204 123.6023 117.4596 118.9167 121.5999 119.4834 118.9163 123.0897 117.9646 120.0025 119.1977 120.7993 119.9981 119.2315 120.7696 120.0015 119.9977 120.0008 119.9991 120.0243 119.975 120.0036 120.0005 119.9959 120.0071 119.9996 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 2 2 2 8 8 8 24 24 24 2 2 2 6 6 6 24 24 24 2 2 2 9 9 9 25 25 25 2 2 2 7 7 7 25 25 25 4 4 4 26 26 26 27 27 27 3 3 13 13 34 34 3 3 12 12 34 34 10 10 15 15 10 10 14 14 10 10 17 17 10 10 16 16 12 12 38 38 12 12 39 39 13 13 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 8 24 6 8 24 7 9 25 7 9 25 35 36 37 35 36 37 4 30 31 4 30 31 5 32 33 5 32 33 12 13 34 12 13 34 7 26 27 7 26 27 7 26 27 3 30 31 3 30 31 3 30 31 6 28 29 6 28 29 6 28 29 3 32 33 3 32 33 3 32 33 5 28 29 5 28 29 5 28 29 14 15 14 15 14 15 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 23 44 23 44 23 45 23 45 1 19 1 19 1 18 1 18 21 46 21 46 20 46 20 46 43.79 -74.3318 166.1131 -77.9576 163.9206 44.3655 -43.7966 74.3213 -166.0959 77.9519 -163.9301 -44.3473 57.5502 -63.8856 178.9795 -57.5502 -178.986 63.8791 -45.5826 -165.6049 75.3438 -171.9631 68.0146 -51.0367 45.5711 -75.0522 163.644 171.95 51.3267 -69.9772 172.7394 -60.0076 55.8909 46.0889 173.3419 -70.7596 -26.7677 -148.3183 91.0111 87.4711 -34.0795 -154.7502 -149.4564 88.9929 -31.6777 60.9773 -175.6825 -61.138 -52.3258 71.0144 -174.4411 -177.1231 -53.7829 60.7615 26.7848 -91.0145 148.2833 -87.4546 154.7461 34.0439 149.5078 31.7085 -88.9937 -60.9555 61.6735 178.1776 52.3426 174.9716 -68.5243 177.085 -60.2859 56.2182 -0.0115 118.6176 -122.1322 122.1395 -119.2313 0.0189 -118.6236 0.0055 119.2557 -90.056 90.004 142.4019 -37.5381 27.3256 -152.6144 150.0241 -29.9933 -82.4502 97.5324 33.1125 -146.9049 -179.9411 -1.1251 -0.0031 178.8129 179.9435 -1.626 0.0055 178.436 179.9884 0.0932 0.0064 -179.8888 -179.9827 -1.9982 -0.0007 177.9838 -0.0077 179.7482 -178.8591 0.8967 0.0029 179.6782 -178.524 1.1514 -0.0114 -179.943 179.8861 -0.0455 -0.0001 179.5478 -178.0883 1.4596 179.9856 0.016 0.2337 -179.7359 -179.9832 -0.0135 0.3466 -179.6838 0.0108 -179.874 179.9424 0.0576 -0.005 179.8798 -179.5531 0.3317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17766 NPrTT= 88961 LenC2= 15666 LenP2D= 49651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.55D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00413 0.00601 0.00770 0.00903 0.01175 0.01294 0.01678 0.01767 0.01852 0.01966 0.02139 0.02155 0.02156 0.02158 0.02161 0.02162 0.02174 0.02196 0.02199 0.02211 0.02261 0.02264 0.02281 0.02315 0.02431 0.02544 0.02831 0.03169 0.03656 0.03913 0.04512 0.04764 0.05053 0.05272 0.05406 0.05538 0.05667 0.05723 0.05924 0.06072 0.06574 0.06829 0.06857 0.06926 0.06987 0.07050 0.07655 0.08302 0.08498 0.08918 0.09113 0.09265 0.09679 0.10079 0.11401 0.14705 0.15338 0.15675 0.15688 0.15843 0.15988 0.15997 0.16002 0.16008 0.16018 0.16023 0.16046 0.16107 0.16218 0.17654 0.18122 0.21106 0.21898 0.21934 0.22001 0.22284 0.22615 0.23685 0.24085 0.24483 0.25005 0.25735 0.26044 0.26170 0.26678 0.28145 0.28645 0.28779 0.29511 0.30867 0.31605 0.31817 0.33443 0.33764 0.33943 0.34087 0.34117 0.34138 0.34158 0.34179 0.34199 0.34230 0.34233 0.34244 0.34291 0.34495 0.35011 0.35166 0.35190 0.35264 0.35274 0.35279 0.35301 0.35360 0.35441 0.35897 0.36118 0.37031 0.39677 0.42401 0.42525 0.43241 0.43297 0.45422 0.45752 0.46527 0.47066 0.48089 0.48226 0.48629 0.51773 RFO step: Lambda=-4.85576558D-09. 1 2 0.00122979 0.00000078 0.00000048 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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1.90335 1.88377 1.88396 1.88065 2.09250 2.11835 2.07115 2.09464 2.11472 2.07359 2.11564 2.08972 2.07780 2.11325 2.07051 2.09922 2.10861 2.08447 2.09009 2.10425 2.08377 2.09516 2.06903 2.11086 2.10329 2.07175 2.11007 2.10136 2.09464 2.09268 2.09586 2.09927 2.09121 2.09269 2.07862 2.07903 2.12551 2.08599 2.09875 2.09845 0.78762 -1.28321 2.92776 -1.34757 2.86478 0.79256 -0.79031 1.27870 -2.93109 1.34453 -2.86965 -0.79625 0.99495 -1.12170 3.11259 -0.99842 -3.11508 1.11921 -0.88496 -2.99066 1.20832 -3.09348 1.08401 -1.00020 0.88516 -1.20856 2.99622 3.10839 1.01466 -1.06375 -2.99058 -0.84381 1.22193 1.09311 -3.04331 -0.97756 -0.48445 -2.57879 1.60466 1.53958 -0.55476 -2.65449 -2.59075 1.59810 -0.50163 1.12207 -3.06745 -1.01149 -0.88184 1.21183 -3.01539 -3.07570 -0.98203 1.07393 0.49192 -1.59776 2.58891 -1.52853 2.66497 0.56845 2.59929 0.50961 -1.58691 -1.11846 1.01059 3.06518 0.88266 3.01171 -1.21689 3.07835 -1.07578 0.97881 -0.00432 2.07456 -2.09483 2.08283 -2.12147 -0.00768 -2.08377 -0.00489 2.10890 -2.57766 0.61688 1.53524 -1.55341 -0.47889 2.71565 2.13136 -1.03381 -1.98880 1.12921 0.03184 -3.13334 -3.08273 0.05224 0.00735 -3.14087 3.08572 -0.07770 -0.00356 3.11621 3.11633 -0.03000 -0.00223 3.13462 -3.12237 0.02395 -0.00409 -3.14095 -0.00376 3.14065 -3.13877 0.00564 -0.00366 3.13726 -3.12308 0.01785 0.00481 -3.14024 -3.13203 0.00611 0.00784 -3.13995 -3.13851 -0.00312 -3.13795 -0.00380 0.00084 3.13499 -3.14158 0.00745 0.00068 -3.13348 -0.00107 3.14143 -3.13920 0.00330 -0.00521 3.13548 -3.14059 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.006760 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.732239e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 22 4 5 11 8 9 10 6 8 24 7 9 25 7 26 27 28 29 30 31 32 33 12 13 34 35 36 37 14 15 16 17 18 38 19 39 20 40 21 41 22 42 22 43 23 44 23 45 46 1.8278 1.4999 1.4995 1.4808 1.4918 1.4923 1.4926 1.5711 1.5448 1.104 1.5713 1.545 1.104 1.5646 1.103 1.1051 1.105 1.1033 1.1033 1.1168 1.1172 1.1041 1.5379 1.5383 1.1223 1.1165 1.1048 1.1048 1.4153 1.4171 1.4151 1.4184 1.4133 1.0968 1.4114 1.0956 1.4144 1.0973 1.4108 1.0953 1.4074 1.0939 1.4084 1.0941 1.4128 1.0959 1.4159 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 26 5 5 5 6 6 28 3 3 3 4 4 30 3 3 3 5 5 32 3 3 3 12 12 13 2 2 2 35 35 36 10 10 14 10 10 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 1 1 18 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 11 11 9 10 10 6 8 24 8 24 24 7 9 25 9 25 25 7 26 27 26 27 27 6 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 12 13 34 13 34 34 35 36 37 36 37 37 14 15 15 16 17 17 18 38 38 19 39 39 20 40 40 21 41 41 22 42 42 22 43 43 23 44 44 23 45 45 18 19 19 21 46 46 100.0111 114.1442 114.1742 110.7912 113.2924 111.7733 105.4174 107.2813 110.2892 111.2473 113.2816 109.1145 105.3553 107.1436 110.3596 111.2387 113.3121 109.2073 103.5011 111.0895 110.7658 111.6905 111.5708 108.2183 103.4864 110.7246 111.2231 111.6242 111.7652 108.0264 110.205 108.82 111.7418 109.9638 107.883 108.1973 110.4547 111.3655 108.9267 107.9672 110.0298 108.0612 111.2454 111.9562 109.944 109.5906 107.2365 106.6569 114.9319 108.9985 109.0521 107.933 107.944 107.7544 119.893 121.371 118.6684 120.0142 121.1647 118.8075 121.217 119.7331 119.0489 121.0807 118.6348 120.2726 120.8147 119.4328 119.7519 120.5648 119.3853 120.0493 118.5462 120.9436 120.5101 118.7021 120.8977 120.4001 120.0143 119.9002 120.0852 120.279 119.8182 119.9018 119.0953 119.1198 121.7835 119.518 120.2507 120.2313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 2 2 2 8 8 8 24 24 24 2 2 2 6 6 6 24 24 24 2 2 2 9 9 9 25 25 25 2 2 2 7 7 7 25 25 25 4 4 4 26 26 26 27 27 27 3 3 13 13 34 34 3 3 12 12 34 34 10 10 15 15 10 10 14 14 10 10 17 17 10 10 16 16 12 12 38 38 12 12 39 39 13 13 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 6 8 24 6 8 24 7 9 25 7 9 25 35 36 37 35 36 37 4 30 31 4 30 31 5 32 33 5 32 33 12 13 34 12 13 34 7 26 27 7 26 27 7 26 27 3 30 31 3 30 31 3 30 31 6 28 29 6 28 29 6 28 29 3 32 33 3 32 33 3 32 33 5 28 29 5 28 29 5 28 29 14 15 14 15 14 15 16 17 16 17 16 17 18 38 18 38 19 39 19 39 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 23 44 23 44 23 45 23 45 1 19 1 19 1 18 1 18 21 46 21 46 20 46 20 45.129 -73.523 167.75 -77.204 164.1441 45.417 -45.2797 73.2648 -167.9388 77.032 -164.4235 -45.6272 56.9937 -64.2823 178.3243 -57.2127 -178.4887 64.1179 -50.7071 -171.3572 69.2292 -177.2511 62.0987 -57.3149 50.7162 -69.2467 171.6699 178.0978 58.1349 -60.9484 -171.3869 -48.3887 69.9744 62.5901 -174.4117 -56.0486 -27.7626 -147.7612 91.9342 88.2044 -31.7943 -152.0989 -148.4431 91.5583 -28.7463 64.2933 -175.7455 -57.9491 -50.5217 69.4396 -172.764 -176.224 -56.2628 61.5336 28.1805 -91.5504 148.3259 -87.5845 152.6846 32.5609 148.924 29.1931 -90.9306 -64.0838 57.9029 175.6215 50.5741 172.5607 -69.7206 176.3773 -61.6361 56.0826 -0.2413 118.8717 -120.0163 119.3462 -121.5408 -0.4288 -119.3852 -0.2722 120.8397 -147.6317 35.3987 88.023 -88.9466 -27.3797 155.6507 122.2186 -59.1368 -113.8512 64.7935 1.9203 -179.435 -176.6333 2.994 0.4178 -179.9548 176.8058 -4.4454 -0.1999 178.5489 178.5488 -1.719 -0.1276 179.6045 -178.8947 1.3775 -0.234 -179.9618 -0.2156 179.9466 -179.8455 0.3167 -0.2118 179.751 -178.9402 1.0225 0.276 -179.9216 -179.4553 0.3471 0.4487 -179.9041 -179.8253 -0.1781 -179.7885 -0.2146 0.05 179.6239 -180.0011 0.4251 0.036 -179.5378 -0.0621 179.9878 -179.8641 0.1858 -0.2974 179.6528 -179.9443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.6803999999998 AuxInfo=1/0/N:11,23,20,21,16,17,14,15,18,19,6,7,8,9,13,12,22,4,5,10,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.762915 0.000000 6.695591 2.877212 0.000000 9.033433 1.473854 2.504042 0.000000 7.594092 1.473945 2.504120 2.286916 0.000000 8.971934 2.380211 2.936540 1.534974 2.420638 0.000000 8.029112 2.380209 2.936746 2.420655 1.534984 1.531918 0.000000 8.132614 2.414412 1.472290 1.547622 2.825789 2.550289 3.201424 0.000000 6.368462 2.414675 1.472230 2.825843 1.547779 3.201278 2.550383 2.444278 0.000000 6.002319 4.145286 1.458386 3.802928 3.803041 4.345642 4.345879 2.425666 2.425658 0.000000 9.964530 1.459755 4.312874 2.448698 2.448754 3.016683 3.016585 3.739071 3.739332 5.604931 0.000000 4.480765 5.046558 2.476186 4.965709 4.311626 5.260906 4.859433 3.786509 2.801887 1.521554 6.464802 0.000000 6.718347 5.148550 2.476613 4.407742 4.980467 4.851729 5.209880 2.932423 3.787397 1.521537 6.571744 2.520801 0.000000 4.000122 5.307088 3.288084 5.581722 4.537636 6.019736 5.400140 4.533427 3.042791 2.500150 6.640410 1.379964 3.707975 0.000000 4.000082 5.990703 3.287661 5.740535 5.105035 5.716643 5.297656 4.624278 3.743673 2.500224 7.379097 1.380289 2.888056 2.416019 0.000000 7.090462 6.195272 3.692352 5.497283 6.160132 6.120384 6.529732 3.962623 4.894849 2.500144 7.608690 3.255437 1.380271 4.202449 3.630837 0.000000 7.336564 5.353393 2.826909 4.340278 5.155591 4.421387 4.973585 3.117934 4.241973 2.500304 6.682659 3.390378 1.380119 4.717545 3.342405 2.416151 0.000000 2.703392 6.457441 4.518430 6.814686 5.505715 7.087812 6.279822 5.851110 4.122798 3.781963 7.716941 2.389978 4.835275 1.394889 2.789779 5.250730 5.743770 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3.915119 6.195136 3.440938 5.740181 6.861841 6.009126 7.266881 7.804140 6.658013 3.700638 3.453930 4.587914 5.283010 2.289521 8.028231 7.441977 7.839155 3.360199 5.359976 0.000000 6.479288 5.511998 2.955531 4.478605 5.064030 4.178839 4.615515 3.512747 4.274709 2.775746 6.797480 3.040342 2.176320 4.207961 2.875803 3.431251 1.095345 5.020313 3.959180 3.918670 2.176671 4.893473 3.443644 5.126728 6.036960 3.280950 5.062404 5.611090 4.079720 2.985171 4.346285 5.041406 4.372322 3.839319 6.895564 7.256407 7.549469 4.779380 2.461067 4.338015 0.000000 2.925778 8.345448 5.879119 8.349954 7.376196 8.494363 7.860613 7.184912 5.934765 4.742819 9.720286 3.457792 5.362788 2.187147 3.921690 5.809558 5.966767 1.093864 3.448562 6.740905 6.878993 2.177277 7.231050 9.288867 7.638112 8.178566 9.582204 8.721862 7.155842 7.456360 7.326372 5.957866 5.235922 4.733329 10.184661 10.418069 9.831828 2.508350 5.017044 5.732050 6.006258 0.000000 2.925386 7.190376 4.973929 6.966395 5.904234 6.292208 5.506926 6.368001 5.088530 4.760600 8.333370 3.456765 5.396212 3.918978 2.185178 6.631588 5.144694 3.447858 1.094092 7.490476 6.209810 2.177185 7.310960 7.995451 6.245334 5.820422 7.172583 6.115127 4.449859 6.544559 7.117896 5.868414 4.205986 5.566521 8.314039 9.223129 8.627987 5.015723 2.525582 7.103187 4.388544 4.346584 0.000000 9.283669 7.797702 5.715669 6.885604 8.059685 7.656462 8.403714 5.456689 6.964765 4.736568 9.106860 5.623369 3.449849 5.800097 6.626825 2.178726 3.919199 6.903374 7.618356 1.095887 3.439181 7.717302 2.179238 6.991998 8.989714 7.109819 8.471870 9.487103 8.301514 4.815219 5.221795 6.921430 7.437630 4.654050 9.685218 9.067864 9.792038 5.339707 6.839026 2.505215 5.014542 7.314486 8.478233 0.000000 8.110371 7.469922 5.149856 6.191733 7.329699 6.008630 6.828459 5.205634 6.595611 4.749447 8.672590 5.156582 3.447572 5.991584 5.177305 3.913914 2.174767 6.733498 6.014695 3.437596 1.096045 6.722902 2.180198 6.483581 8.369421 5.004288 6.661516 7.771734 6.410961 4.277092 5.842341 7.226019 6.817151 5.581667 8.756176 8.903902 9.551504 6.335808 4.904402 5.011158 2.504337 7.540180 6.379133 4.346435 0.000000 9.379331 8.438549 6.214674 7.223541 8.577888 7.539874 8.454416 5.995889 7.667413 5.479807 9.685481 6.154946 3.941839 6.630202 6.688575 3.443243 3.444513 7.527011 7.580581 2.180945 2.183541 7.943471 1.095807 7.314552 9.615436 6.713827 8.223572 9.480195 8.210416 5.053710 6.201432 7.977234 8.046386 5.892912 10.001685 9.710411 10.532296 6.562447 6.673061 4.347694 4.349037 8.102406 8.192411 2.514168 2.514001 0.000000 0.2826165 0.1623892 0.1168129 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= 269 269 269 269 270 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 88961 LenC2= 15600 LenP2D= 49227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.14D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 271 271 272 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1343.74218676281 -1343.85360035444 -0.111413591626 -1344.09790839870 -0.244308044264 -1344.10176747080 -0.003859072099 -1344.13455815974 -0.032790688940 -1344.13564753518 -0.001089375437 -1344.13571281950 -0.000065284322 -1344.13573103940 -0.000018219902 -1344.13559853381 0.000132505591 -1344.13559891887 -0.000000385065 -1344.13559937982 -0.000000460947 -1344.13559977474 -0.000000394922 -1344.13559979512 -0.000000020382 -1344.13559979599 -0.000000000869 -1344.13559979617 -0.000000000177 -1344.13559979614 0.000000000035 -1344.13559980 16 1.339857538261e+03 -7.264492654360e+03 2.522124129849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769691. IVT= 264586 IEndB= 264586 NGot= 4160749568 MDV= 3341554298 LenX= 3341554298 LenY= 3341473201 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.62632603e-01 -3.30741869e-01 -1.43757937e-02 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 17 7 7 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 1 1 -0.034813390 0.030228456 -0.010001720 0.012451906 0.006756648 0.018810907 0.009480274 0.003231823 -0.017884789 -0.015446204 -0.005447484 0.007189604 -0.015378372 -0.005312705 0.006158405 0.003730868 -0.008763094 -0.014470555 -0.001924013 0.006525620 -0.016024893 0.014477707 -0.002916341 -0.003144024 0.012143631 0.009971984 -0.012473132 -0.006133804 -0.006088001 0.006634071 0.004985130 0.002767505 0.008878690 0.029828305 -0.030499615 0.005973248 0.014344826 0.038665605 0.005978473 -0.012161812 0.013162598 0.008587389 -0.014053276 0.006592316 -0.016858006 -0.009584397 -0.011295220 0.010618143 0.001451210 -0.014501359 -0.022758740 -0.001595862 0.011989029 0.011441077 -0.007195725 -0.001907250 -0.012697487 -0.008294886 -0.006674114 0.008702959 0.002112417 -0.005570908 -0.009870823 0.022512466 -0.019627858 0.006498272 -0.003073223 -0.013773387 -0.003642966 0.003095030 -0.000920103 0.005167777 0.001337182 0.003639689 0.004724317 -0.002867560 -0.004521447 -0.001541395 0.005734200 -0.003551935 -0.001638851 0.002400529 0.005870585 -0.002629942 -0.004830091 0.001249352 -0.002035708 -0.007753168 -0.005524744 -0.003855245 0.002344024 -0.000065925 0.011877695 0.000347513 0.004466863 0.010468035 -0.008171818 -0.000165501 -0.000759912 -0.000608225 0.001196668 0.015017300 0.007224863 0.001353008 -0.012038040 0.003211979 -0.004551811 0.003128581 -0.000660976 0.006002864 0.001995875 0.004319070 -0.000890770 0.004196387 0.004135862 -0.007415221 0.000295582 -0.000650485 0.004877994 0.005551040 0.004577679 0.008742986 0.001716672 -0.003031014 0.005220996 0.001879083 -0.004663434 0.001275704 -0.004040404 -0.003780694 -0.004029821 0.004150721 0.002059079 -0.003116381 -0.005948865 -0.001633322 -0.006657300 -0.001324806 0.038665605 0.010250777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1344.16306041475 -1344.16308159637 -0.000021181623 -1344.16308155931 0.000000037064 -1344.16308168320 -0.000000123893 -1344.16308170218 -0.000000018973 -1344.16308170392 -0.000000001739 -1344.16308170398 -0.000000000064 -1344.16308170402 -0.000000000040 -1344.16308170 8 1.338207100503e+03 -7.196233266937e+03 2.488974145401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769691. IVT= 264586 IEndB= 264586 NGot= 4160749568 MDV= 3341554298 LenX= 3341554298 LenY= 3341473201 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698474 -13.992742 -13.981892 -9.964792 -9.941903 -9.921414 -9.920638 -9.920546 -9.919375 -9.918656 -9.917094 -9.915348 -9.911770 -9.911151 -9.909680 -9.908839 -9.908247 -9.907950 -9.907607 -9.907269 -9.904503 -9.887344 -9.886391 -9.177501 -7.003184 -6.989571 -6.989255 -0.864853 -0.828070 -0.805317 -0.777442 -0.759473 -0.710236 -0.690825 -0.688107 -0.687013 -0.675984 -0.668070 -0.633025 -0.603461 -0.586489 -0.566549 -0.555967 -0.546707 -0.538472 -0.516254 -0.511663 -0.468389 -0.465836 -0.465348 -0.449419 -0.427022 -0.417169 -0.414489 -0.411078 -0.404420 -0.401582 -0.397570 -0.386469 -0.382800 -0.379950 -0.374548 -0.363805 -0.362673 -0.350811 -0.349329 -0.346493 -0.339144 -0.335183 -0.329624 -0.317907 -0.313717 -0.303586 -0.298757 -0.295345 -0.286184 -0.284668 -0.283008 -0.276071 -0.268796 -0.264792 -0.236942 -0.227931 -0.227591 -0.210105 -0.170543 -0.163335 -0.053745 -0.049904 -0.038335 -0.030890 -0.011249 0.065442 0.076907 0.083357 0.086223 0.090781 0.094390 0.095824 0.106570 0.109857 0.112853 0.118232 0.119872 0.125574 0.131956 0.135651 0.140168 0.143151 0.146826 0.147567 0.155450 0.158078 0.161996 0.163810 0.173380 0.174246 0.179594 0.184089 0.187971 0.194242 0.196311 0.199512 0.200135 0.208700 0.212307 0.220882 0.221781 0.231843 0.232569 0.245475 0.245797 0.264147 0.265127 0.273372 0.275544 0.280581 0.285233 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22403 0.97454 1.01046 1.08682 0.92776 1.79085 1.79609 1.80065 0.22839 0.22826 0.22756 0.77017 0.83382 0.89568 0.74425 0.85662 0.92582 1.15952 0.83072 0.84057 0.76720 0.89853 0.89255 1.18948 0.03961 0.04401 0.40174 1.15942 0.83080 0.82685 0.80519 0.89204 0.90280 1.20700 0.08731 0.04356 0.38957 1.17441 0.81396 0.73090 0.60641 0.89780 0.83586 0.84208 0.12914 0.08092 0.07406 1.17441 0.81397 0.73131 0.60468 0.83865 0.88978 0.84717 0.03819 0.16716 0.08129 1.17432 0.81421 0.72488 0.62371 0.91931 0.85862 0.87000 0.22350 0.11839 0.13441 1.17433 0.81420 0.72479 0.62572 0.92237 0.85782 0.86684 0.21101 0.13373 0.12847 1.17432 0.81409 0.73101 0.65337 0.83175 0.87665 0.92661 0.01611 0.14320 0.21373 1.17432 0.81409 0.73077 0.65239 0.90253 0.81013 0.92213 0.07704 0.09284 0.21557 1.17433 0.81389 0.72176 0.71404 0.81559 0.87944 0.91139 0.03635 0.03423 0.21406 1.17429 0.81432 0.73467 0.69103 0.80667 0.93552 0.93506 0.10552 0.22952 0.22038 1.17440 0.81388 0.75355 0.42348 0.87584 0.80408 0.90071 -0.07021 0.10665 -0.25370 1.17441 0.81384 0.75310 0.42251 0.77779 0.87985 0.92084 0.19737 -0.12776 -0.29009 1.17438 0.81402 0.75148 0.56099 0.87896 0.81080 0.92449 0.09907 0.19189 0.22471 1.17437 0.81396 0.75138 0.55669 0.90242 0.80647 0.90830 0.14493 0.17353 0.13268 1.17439 0.81403 0.75150 0.55704 0.77393 0.90900 0.93045 0.23825 0.10231 0.21089 1.17437 0.81397 0.75147 0.55316 0.76732 0.91890 0.92999 0.22448 0.06218 0.15459 1.17438 0.81408 0.75246 0.52569 0.90620 0.81621 0.89463 0.16722 0.16261 -0.00520 1.17437 0.81406 0.75094 0.53528 0.87125 0.82106 0.92670 -0.00622 0.18358 0.16349 1.17442 0.81414 0.75494 0.52488 0.76446 0.91088 0.92845 0.23457 0.06794 0.05046 1.17441 0.81411 0.75429 0.53238 0.76232 0.90703 0.93522 0.23183 0.01239 0.11726 1.17452 0.81398 0.75037 0.65718 0.80593 0.80341 0.91955 0.03011 0.15804 0.00142 1.17442 0.81416 0.75493 0.54083 0.76646 0.92478 0.91043 0.23974 0.14131 -0.02372 0.51888 0.24928 0.51886 0.24845 0.51379 0.26627 0.51663 0.25837 0.51663 0.25627 0.51455 0.27278 0.51575 0.25146 0.51118 0.28433 0.51049 0.28432 0.51648 0.25061 0.51240 0.29025 0.51235 0.29016 0.51306 0.26071 0.51307 0.26075 0.51504 0.24983 0.51203 0.22247 0.51651 0.25217 0.51567 0.24391 0.51185 0.23620 0.51216 0.23535 0.51614 0.25867 0.51614 0.25894 0.51581 0.25602 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 Cl N N 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 H H -0.065598 -0.063922 -0.144539 -0.185551 -0.186620 -0.461353 -0.459272 -0.380837 -0.391820 -0.315088 -0.646979 0.471315 0.478117 -0.430797 -0.364733 -0.461795 -0.350444 -0.208273 -0.234516 -0.225139 -0.241257 -0.114507 -0.243335 0.231841 0.232688 0.219942 0.225007 0.227103 0.212669 0.232785 0.204491 0.205190 0.232905 0.197346 0.197492 0.226223 0.226179 0.235133 0.265505 0.231312 0.240416 0.251943 0.252490 0.225186 0.224928 0.228168 0.00000 9.81039107e-01 -5.58372031e-01 1.83283153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4936 -1.4192 0.4659 2.9067 -149.7138 -141.5473 -136.9926 9.0480 -8.8028 0.4023 -6.9626 1.2039 5.7586 9.0480 -8.8028 0.4023 161.4596 -131.0156 37.5146 39.6262 -42.2034 31.9521 -0.1430 -35.5540 16.9053 -12.4127 -7203.8927 -4039.1592 -1081.8048 423.0574 -337.4434 537.0411 347.5131 -196.6260 307.4250 -1971.9629 -1401.9275 -835.0792 168.9846 -85.8187 102.5525 0 -1344.1630817 7.85E-9 5.179E-6 -5.1765079,0.8951007,4.2814072,6.7269316,-6.5446581,0.2991216 C01 [X(C20H23Cl1N2)] 0.9810391 -0.558372 0.1832832 @ 0.000002517 -0.000001115 0.000002169 0.000007558 0.000001350 -0.000021020 0.000005081 -0.000002982 -0.000003492 0.000002408 0.000005935 0.000014403 0.000001853 0.000006213 0.000005554 0.000001422 -0.000000443 -0.000008584 0.000000113 -0.000008141 0.000003124 -0.000006072 -0.000009306 -0.000001661 -0.000005743 -0.000000709 0.000007976 0.000001345 0.000008352 0.000001504 -0.000018407 -0.000000093 0.000008147 -0.000006939 -0.000006622 0.000007464 -0.000000773 -0.000008648 -0.000007904 0.000011088 0.000000349 -0.000000584 0.000000024 0.000006308 -0.000012567 -0.000003315 -0.000006643 0.000003949 -0.000000774 0.000017767 0.000011096 -0.000003552 0.000002733 -0.000005149 0.000007796 -0.000004468 0.000001491 -0.000001377 0.000002934 0.000002270 -0.000001885 -0.000002826 -0.000000939 -0.000009319 0.000000615 0.000010562 0.000002213 0.000000130 -0.000008891 -0.000000027 -0.000000221 -0.000003277 0.000000431 0.000001849 0.000000597 -0.000002063 0.000000688 0.000002531 -0.000000471 -0.000000108 -0.000000384 0.000001444 0.000002732 0.000002171 0.000001102 0.000002556 0.000001245 -0.000002829 0.000001987 -0.000003512 0.000000347 -0.000001092 -0.000002903 0.000000908 -0.000000617 0.000000624 0.000002289 -0.000000704 0.000000386 0.000001931 -0.000003511 0.000000607 0.000002770 0.000001789 -0.000002004 0.000001727 -0.000000379 -0.000001099 0.000004927 0.000000087 0.000000430 -0.000000464 -0.000005323 -0.000000116 -0.000002701 0.000003395 0.000006904 0.000004541 -0.000000430 -0.000001956 0.000001446 -0.000005422 -0.000006524 0.000001214 -0.000000179 0.000002719 -0.000001268 0.000003115 0.000001260 0.000001523 -0.000003486 -0.000003426 -0.000000070 0.000002104 -0.000002435 -0.000001971 0.000000477 -0.000000753 303.6803999999998 AuxInfo=1/0/N:11,23,20,21,16,17,14,15,18,19,6,7,8,9,13,12,22,4,5,10,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000045821 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6803999999998 0 1 AuxInfo=1/0/N:11,23,20,21,16,17,14,15,18,19,6,7,8,9,13,12,22,4,5,10,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19011.inp" -scrdir="/scratch/" chk=000045821-Freq.chk nprocshared=8 mem=31GB #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 000045821 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 35 14 14 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 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 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 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 (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| 0.000327 0.000074 0.066003 0.025079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.493810e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.8889389817 284 656 284 87 87 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 46 46 46 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 0 303.6803999999998 AuxInfo=1/0/N:11,23,20,21,16,17,14,15,18,19,6,7,8,9,13,12,22,4,5,10,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.264998 0.000000 6.902386 2.923972 0.000000 9.221415 1.499914 2.490692 0.000000 7.999474 1.499478 2.495126 2.297853 0.000000 8.858311 2.443588 2.900177 1.571117 2.462418 0.000000 8.012709 2.442349 2.906202 2.462558 1.571256 1.564605 0.000000 8.356650 2.452083 1.491765 1.544783 2.836683 2.571741 3.237490 0.000000 6.877066 2.449746 1.492343 2.831004 1.545007 3.230036 2.571908 2.456197 0.000000 6.183782 4.265589 1.492605 3.846111 3.835983 4.323597 4.321196 2.492820 2.471329 0.000000 10.499529 1.480757 4.371716 2.501865 2.501921 3.095179 3.092280 3.796413 3.795667 5.743331 0.000000 4.647299 5.242488 2.501359 4.987610 4.406954 5.114754 4.741899 3.845044 2.987366 1.537948 6.673060 0.000000 6.806157 5.180136 2.512183 4.362954 5.003279 4.809099 5.220126 2.894753 3.842273 1.538260 6.614529 2.513562 0.000000 4.109509 6.339605 3.751807 6.228006 5.516690 6.483797 6.033187 5.007802 4.014970 2.556955 7.768859 1.415311 3.331013 0.000000 4.109862 5.493161 2.930533 5.190150 4.418046 4.879786 4.335710 4.346280 3.305302 2.577337 6.809855 1.417121 3.360342 2.436337 0.000000 7.671191 5.956698 3.618072 5.174073 6.016380 5.893788 6.418581 3.648529 4.833606 2.558650 7.361523 3.558705 1.415149 3.955295 4.622399 0.000000 6.881577 5.722131 3.110734 4.663090 5.472527 4.707760 5.271556 3.443802 4.538128 2.576121 7.067136 3.138039 1.418414 4.111595 3.430800 2.439062 0.000000 2.797080 7.450577 4.919173 7.393056 6.447310 7.453538 6.833572 6.273559 5.033148 3.866384 8.828333 2.464491 4.555564 1.413253 2.827850 5.210271 5.082013 0.000000 2.798233 6.733798 4.316140 6.530706 5.522437 6.092108 5.374303 5.751359 4.477404 3.877648 7.984779 2.462800 4.576546 2.824926 1.411400 5.737678 4.543583 2.460176 0.000000 8.500836 7.064106 4.813659 6.096275 7.219025 6.734269 7.455150 4.657677 6.135727 3.866248 8.405840 4.739794 2.460459 5.089120 5.643946 1.414401 2.823325 6.204137 6.671689 0.000000 7.796530 6.859280 4.437670 5.659656 6.764739 5.714859 6.484948 4.490585 5.899442 3.873204 8.140693 4.429901 2.457148 5.211463 4.713919 2.817875 1.410836 6.097718 5.675286 2.443699 0.000000 1.827841 7.599076 5.120069 7.498454 6.428080 7.262891 6.530904 6.559824 5.201708 4.356112 8.902674 2.819459 5.042810 2.424679 2.425891 5.959948 5.238532 1.407410 1.408396 6.892822 6.279358 0.000000 8.561331 7.466247 5.149691 6.311776 7.547263 6.659732 7.487445 5.016056 6.590089 4.384036 8.761385 5.098524 2.846034 5.631318 5.685896 2.448572 2.451437 6.600614 6.648872 1.412762 1.415872 7.037274 0.000000 10.257502 2.148735 3.438947 1.104033 3.291752 2.249105 3.406241 2.173060 3.871525 4.655050 2.669465 5.922736 4.931225 7.132298 6.193965 5.540782 5.189509 8.353181 7.556857 6.298833 5.982574 8.513695 6.500671 0.000000 8.175868 2.149244 3.443178 3.292641 1.104036 3.408327 2.249607 3.876449 2.174460 4.637472 2.672185 5.011591 5.934497 5.967924 4.983077 6.916684 6.469627 6.774365 5.911332 8.177767 7.796160 6.730143 8.568637 4.186373 0.000000 8.449020 3.356883 2.838585 2.220844 3.223271 1.103004 2.222671 2.646359 3.578770 4.056196 4.168723 4.778115 4.269555 6.185736 4.446662 5.424255 3.893943 7.115650 5.651206 6.129401 4.817124 6.865749 5.872962 2.815200 4.227612 0.000000 9.831473 2.972656 3.992335 2.218257 3.224070 1.105052 2.222712 3.483425 4.238186 5.411031 3.109765 6.211923 5.806101 7.585986 5.911391 6.834936 5.604991 8.534604 7.069371 7.576859 6.478532 8.286938 7.421177 2.452591 4.000467 1.788824 0.000000 8.660517 2.967556 3.998357 3.220834 2.217829 2.223360 1.105020 4.242778 3.485269 5.407701 3.101213 5.745088 6.322752 6.998227 5.228668 7.518673 6.323049 7.706193 6.122850 8.541306 7.501284 7.303883 8.537123 3.993156 2.454135 2.978105 2.378103 0.000000 7.052054 3.359449 2.855513 3.229234 2.222893 2.223844 1.103311 3.596027 2.652852 4.059893 4.166992 4.159015 4.956568 5.455057 3.490448 6.272130 4.875952 6.101621 4.410211 7.295455 6.128258 5.641847 7.237697 4.231676 2.813542 2.381393 2.974891 1.786876 0.000000 8.584365 3.419273 2.122354 2.183416 3.804273 2.890883 3.870808 1.103254 3.401435 2.751984 4.637108 4.108320 2.535748 5.285115 4.558890 3.230539 2.781788 6.538093 5.958686 3.973014 3.607716 6.796443 4.135556 2.484746 4.883239 2.586034 3.696202 4.871070 4.100351 0.000000 8.836314 2.647529 2.169494 2.166329 3.309422 3.521184 4.083350 1.116752 2.815325 2.765477 3.937276 4.231621 3.183158 5.170708 5.006979 3.539492 4.053804 6.523136 6.390073 4.601281 5.000722 7.018746 5.239790 2.493970 4.196669 3.731115 4.336114 5.027727 4.525881 1.798284 0.000000 7.288800 2.645892 2.165657 3.303163 2.167975 4.077066 3.522316 2.810450 1.117211 2.738330 3.938589 3.375825 4.140946 4.097912 4.029756 4.856790 5.103698 5.196651 5.138154 6.224633 6.413877 5.618659 6.898500 4.191131 2.497791 4.509093 5.025283 4.338696 3.737803 3.828087 2.713423 0.000000 5.915862 3.418608 2.124831 3.801277 2.185063 3.866474 2.894752 3.403272 1.104067 2.717701 4.638539 2.610597 4.169518 3.540850 2.668468 5.260820 4.768960 4.319065 3.625969 6.569292 6.176951 4.332262 6.961422 4.880565 2.486671 4.085281 4.869518 3.704137 2.594274 4.217069 3.833653 1.797764 0.000000 6.610765 4.389104 2.151833 4.214070 4.128857 4.995953 4.950524 2.842228 2.701967 1.122350 5.850738 2.155900 2.148409 2.637026 3.432092 2.572521 3.459491 4.038466 4.599774 3.985991 4.605428 4.815459 4.820255 4.935476 4.799825 4.901608 6.058306 6.000141 4.838786 3.264260 2.660421 2.486860 3.050340 0.000000 10.676996 2.198446 4.784764 2.822696 2.824551 2.842746 2.840172 4.287100 4.287228 6.244371 1.116530 7.067587 7.055619 8.258154 6.989547 7.930476 7.305243 9.236040 8.106055 8.912887 8.352223 9.147159 9.106820 2.982701 2.989266 3.936098 2.537339 2.529398 3.932772 4.997461 4.662892 4.665449 5.001205 6.522759 0.000000 11.370390 2.116232 4.923077 2.783086 3.441543 3.644070 4.006055 4.043927 4.553283 6.221153 1.104824 7.320066 6.926451 8.397852 7.577694 7.509273 7.404695 9.546767 8.822862 8.456477 8.355141 9.714550 8.847686 2.504640 3.708780 4.647121 3.524737 4.074402 5.082011 4.766690 4.003270 4.569721 5.500842 6.247075 1.796363 0.000000 10.627683 2.116907 4.925549 3.442082 2.782799 4.007883 3.639673 4.556074 4.045862 6.217403 1.104812 7.025539 7.255896 8.003378 7.187649 7.983261 7.823555 8.999518 8.270719 9.118453 8.971022 9.099601 9.570563 3.707323 2.506405 5.081820 4.081898 3.514239 4.642761 5.501459 4.571941 4.009090 4.769739 6.204391 1.796479 1.784845 0.000000 4.966259 6.525464 4.082371 6.456271 5.897736 6.953078 6.610344 5.133173 4.353213 2.752877 7.965210 2.178482 3.408020 1.096782 3.433135 3.644021 4.449680 2.169209 3.921689 4.797655 5.435758 3.416778 5.586418 7.270344 6.344195 6.716131 8.055749 7.604051 6.174528 5.419553 5.063722 4.173279 4.079480 2.403518 8.577839 8.491455 8.171368 0.000000 4.977835 4.943896 2.596314 4.510270 3.885023 3.963139 3.487501 3.890595 3.080570 2.766578 6.179099 2.167153 3.450546 3.424096 1.095570 4.836986 3.265408 3.923212 2.179756 5.796444 4.561754 3.424714 5.687644 5.506860 4.555287 3.473104 4.944308 4.367766 2.587706 4.061222 4.736506 4.021543 2.611670 3.769927 6.228249 6.955083 6.655337 4.331944 0.000000 7.905956 5.935685 3.848489 5.382655 6.062244 6.309046 6.718800 3.861220 4.817182 2.749893 7.329729 3.779906 2.175488 3.938521 5.037212 1.097270 3.433897 5.254965 6.128758 2.178270 3.915120 6.195136 3.440939 5.740181 6.861841 6.009127 7.266881 7.804140 6.658014 3.700638 3.453931 4.587914 5.283010 2.289521 8.028231 7.441977 7.839155 3.360198 5.359976 0.000000 6.479289 5.511998 2.955530 4.478604 5.064030 4.178840 4.615515 3.512746 4.274709 2.775746 6.797479 3.040342 2.176320 4.207962 2.875804 3.431252 1.095345 5.020313 3.959181 3.918670 2.176671 4.893474 3.443644 5.126727 6.036960 3.280950 5.062403 5.611090 4.079720 2.985171 4.346285 5.041406 4.372322 3.839319 6.895564 7.256407 7.549470 4.779379 2.461067 4.338015 0.000000 2.925779 8.345449 5.879119 8.349953 7.376196 8.494363 7.860613 7.184912 5.934766 4.742820 9.720286 3.457792 5.362788 2.187147 3.921690 5.809558 5.966768 1.093864 3.448562 6.740905 6.878992 2.177277 7.231050 9.288867 7.638113 8.178567 9.582204 8.721863 7.155843 7.456360 7.326373 5.957866 5.235923 4.733330 10.184661 10.418069 9.831829 2.508350 5.017044 5.732050 6.006259 0.000000 2.925386 7.190377 4.973929 6.966395 5.904233 6.292208 5.506925 6.368001 5.088530 4.760600 8.333370 3.456764 5.396211 3.918978 2.185177 6.631589 5.144695 3.447858 1.094092 7.490476 6.209810 2.177184 7.310960 7.995451 6.245333 5.820422 7.172583 6.115127 4.449858 6.544559 7.117896 5.868413 4.205985 5.566521 8.314039 9.223129 8.627987 5.015723 2.525582 7.103187 4.388545 4.346585 0.000000 9.283669 7.797702 5.715669 6.885604 8.059685 7.656462 8.403713 5.456690 6.964765 4.736568 9.106860 5.623369 3.449849 5.800097 6.626825 2.178725 3.919198 6.903374 7.618356 1.095887 3.439180 7.717302 2.179238 6.991998 8.989714 7.109819 8.471869 9.487103 8.301514 4.815219 5.221796 6.921430 7.437630 4.654050 9.685218 9.067864 9.792038 5.339707 6.839026 2.505215 5.014542 7.314486 8.478234 0.000000 8.110371 7.469922 5.149855 6.191733 7.329699 6.008631 6.828459 5.205634 6.595611 4.749446 8.672590 5.156583 3.447572 5.991584 5.177305 3.913914 2.174766 6.733498 6.014695 3.437596 1.096046 6.722901 2.180198 6.483581 8.369421 5.004288 6.661515 7.771734 6.410961 4.277091 5.842342 7.226019 6.817151 5.581667 8.756175 8.903901 9.551504 6.335808 4.904402 5.011158 2.504337 7.540180 6.379133 4.346435 0.000000 9.379332 8.438549 6.214673 7.223542 8.577888 7.539875 8.454416 5.995889 7.667413 5.479807 9.685481 6.154947 3.941840 6.630202 6.688576 3.443243 3.444513 7.527011 7.580581 2.180945 2.183541 7.943472 1.095808 7.314552 9.615436 6.713827 8.223572 9.480196 8.210417 5.053710 6.201433 7.977234 8.046386 5.892913 10.001685 9.710411 10.532296 6.562446 6.673061 4.347694 4.349037 8.102406 8.192412 2.514168 2.514002 0.000000 C20H23ClN2 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 0 303.6803999999998 AuxInfo=1/0/N:11,23,20,21,16,17,14,15,18,19,6,7,8,9,13,12,22,4,5,10,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s1s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2826165 0.1623892 0.1168129 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= 17766 NPrTT= 88961 LenC2= 15600 LenP2D= 49227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.14D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1343.81588089805 -1343.91346919454 -0.097588296484 -1344.13486574727 -0.221396552734 -1344.13445230277 0.000413444501 -1344.16146968451 -0.027017381743 -1344.16269646630 -0.001226781790 -1344.16277107105 -0.000074604749 -1344.16279095032 -0.000019879266 -1344.16310875298 -0.000317802658 -1344.16310890424 -0.000000151262 -1344.16310954239 -0.000000638152 -1344.16310990031 -0.000000357918 -1344.16310994620 -0.000000045894 -1344.16310994739 -0.000000001184 -1344.16310994751 -0.000000000126 -1344.16310994762 -0.000000000106 -1344.16310995 16 1.338207125188e+03 -7.196233492496e+03 2.488974318379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770163. IVT= 265058 IEndB= 265058 NGot= 4160749568 MDV= 3341553826 LenX= 3341553826 LenY= 3341472729 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518620. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.44D+02 6.76D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 6.55D+01 1.54D+00. 138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 5.03D-01 1.15D-01. 138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 4.60D-04 3.55D-03. 82 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 7.93D-08 1.75D-05. 6 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 7.90D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.77D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 643 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.401 18.390 240.922 -0.358 -10.262 197.299 383.326 46.328 402.126 -2.040 -39.975 418.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4339.900S 2017-05-14T17:20:57.000+02:00 -100.69846 -13.99276 -13.98189 -9.96479 -9.94191 -9.92141 -9.92062 -9.92054 -9.91937 -9.91865 -9.91710 -9.91533 -9.91176 -9.91115 -9.90969 -9.90885 -9.90826 -9.90796 -9.90760 -9.90728 -9.90451 -9.88734 -9.88639 -9.17748 -7.00317 -6.98955 -6.98924 -0.86485 -0.82807 -0.80531 -0.77745 -0.75947 -0.71024 -0.69082 -0.68810 -0.68701 -0.67599 -0.66807 -0.63302 -0.60346 -0.58649 -0.56655 -0.55597 -0.54671 -0.53847 -0.51625 -0.51166 -0.46839 -0.46584 -0.46535 -0.44942 -0.42702 -0.41717 -0.41449 -0.41108 -0.40442 -0.40158 -0.39757 -0.38647 -0.38280 -0.37995 -0.37455 -0.36380 -0.36268 -0.35081 -0.34933 -0.34649 -0.33914 -0.33518 -0.32963 -0.31791 -0.31371 -0.30359 -0.29876 -0.29534 -0.28618 -0.28466 -0.28301 -0.27607 -0.26879 -0.26479 -0.23694 -0.22794 -0.22760 -0.21010 -0.17055 -0.16333 -0.05374 -0.04990 -0.03834 -0.03089 -0.01124 0.06544 0.07691 0.08335 0.08622 0.09078 0.09439 0.09582 0.10657 0.10986 0.11285 0.11823 0.11988 0.12557 0.13196 0.13565 0.14017 0.14314 0.14682 0.14757 0.15545 0.15809 0.16199 0.16381 0.17337 0.17424 0.17959 0.18408 0.18796 0.19424 0.19631 0.19951 0.20013 0.20870 0.21230 0.22088 0.22179 0.23184 0.23256 0.24551 0.24581 0.26416 0.26513 0.27338 0.27554 0.28058 0.28523 0.28809 0.29471 0.29552 0.30483 0.30697 0.30855 0.31438 0.32912 0.33400 0.33994 0.34131 0.34633 0.34681 0.34945 0.35668 0.36139 0.36925 0.37303 0.37528 0.38315 0.38740 0.38864 0.39668 0.40146 0.41027 0.41282 0.41521 0.42305 0.42614 0.43239 0.43796 0.44191 0.44554 0.44991 0.45541 0.46125 0.46349 0.47163 0.48375 0.48481 0.49948 0.50549 0.52139 0.52565 0.54207 0.54472 0.55206 0.56644 0.57347 0.59148 0.60170 0.61622 0.61929 0.62726 0.62957 0.63854 0.64875 0.65589 0.67439 0.69401 0.70348 0.71216 0.72046 0.74521 0.74746 0.76781 0.77932 0.79155 0.81612 0.84400 0.85109 0.86106 0.87822 0.89456 0.89950 0.90526 0.91887 0.92498 0.93096 0.95601 0.96865 0.97233 0.99037 0.99951 1.01212 1.02302 1.03305 1.04325 1.05710 1.06015 1.07652 1.08667 1.09046 1.09859 1.10692 1.12117 1.12732 1.15362 1.16110 1.17971 1.19392 1.21298 1.21789 1.22699 1.24552 1.25854 1.27815 1.29667 1.29951 1.33109 1.37076 1.38164 1.40117 1.45076 1.48186 1.51887 1.55853 1.56510 1.67419 5.87951 5.91045 5.91540 8.81019 22.29877 22.37885 22.49496 22.52664 22.55828 22.56360 22.57211 22.59053 22.59156 22.60142 22.63479 22.65925 22.66072 22.68115 22.69297 22.69874 22.70324 22.71493 22.77127 22.79786 31.55254 31.57528 217.71161 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 Cl N N 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 H H -0.065554 -0.063854 -0.144679 -0.185284 -0.186823 -0.461444 -0.459258 -0.381049 -0.391544 -0.315116 -0.647033 0.471505 0.477921 -0.430762 -0.364959 -0.461774 -0.350373 -0.208229 -0.234567 -0.225071 -0.241331 -0.114582 -0.243308 0.231769 0.232715 0.219949 0.225016 0.227114 0.212664 0.232834 0.204552 0.205154 0.232900 0.197352 0.197488 0.226232 0.226187 0.235165 0.265582 0.231350 0.240419 0.251924 0.252507 0.225173 0.224960 0.228160 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 Cl N N C C C C C C C C C C C C C C C C C C C C -0.065554 -0.063854 -0.144679 0.046485 0.045892 -0.016478 -0.019479 0.056337 0.046510 -0.117763 0.002873 0.471505 0.477921 -0.195597 -0.099377 -0.230424 -0.109954 0.043695 0.017940 0.000101 -0.016371 -0.114582 -0.015147 0.00000 1.08715914e+00 3.53854535e-01 -2.91345285e-02 2.51401445e+02 1.83895146e+01 2.40921606e+02 -3.57555324e-01 -1.02615047e+01 1.97299226e+02 -11.3449 -4.4825 -0.0015 -0.0005 0.0013 4.5651 21.5855 33.8568 40.3458 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2658 33.8454 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