Gaussian 09 GINC-KIMIK2123 CBGUSER 000060977 EM64L-G09RevD.01 4-Jun-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 298.2301999999998 0 1 AuxInfo=1/0/N:19,24,18,22,23,16,17,20,21,12,13,11,5,6,10,7,8,14,15,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s3;s10;s9;s9;s1s2;s11;s12;s13;s16s17;s14;s15;s15;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11336.inp" -scrdir="/scratch/" chk=000060977.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 000060977 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 16 16 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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 1 1 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 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 4 14 14 7 8 10 5 6 9 7 25 26 8 27 28 29 30 31 32 12 13 11 33 34 15 35 36 16 37 17 38 19 20 21 18 39 18 40 41 42 43 44 22 45 23 46 24 47 24 48 49 1.4375 1.3656 1.2236 1.4681 1.4678 1.4625 1.5463 1.546 1.5306 1.5336 1.0941 1.101 1.53 1.0999 1.0959 1.0936 1.0947 1.0974 1.0969 1.3942 1.3941 1.529 1.0986 1.0982 1.5079 1.0949 1.0982 1.3948 1.0828 1.395 1.0862 1.4987 1.3867 1.3867 1.3949 1.0861 1.3948 1.0861 1.086 1.0929 1.0928 1.0938 1.3949 1.0864 1.3949 1.0862 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 4 7 7 8 1 1 1 5 5 6 4 4 4 7 7 25 4 4 4 8 8 27 3 3 3 5 5 29 3 3 3 6 6 31 4 4 12 3 3 3 11 11 33 10 10 10 15 15 35 9 9 16 9 9 17 1 1 2 11 11 20 12 12 18 13 13 18 16 16 17 14 14 14 42 42 43 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 1 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 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 8 10 10 5 6 9 6 9 9 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 12 13 13 11 33 34 33 34 34 15 35 36 35 36 36 16 37 37 17 38 38 2 19 19 20 21 21 18 39 39 18 40 40 17 41 41 42 43 44 43 44 44 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 115.644 111.3089 110.5805 110.6004 106.5164 106.9344 106.4443 106.9301 116.7676 112.6803 113.3882 114.1312 108.4148 108.1552 108.0931 104.1048 112.4281 109.101 111.8382 109.0315 109.564 104.5486 111.3722 111.2614 110.5727 104.628 111.7418 107.0437 110.5501 111.2577 109.5991 110.2723 107.8607 107.1811 119.9543 119.9434 120.1023 110.9944 111.0087 109.3186 110.337 108.4437 106.6015 111.5305 112.7067 110.3961 106.4618 109.5669 105.9457 119.9507 123.4206 116.6078 119.9496 121.3335 118.7097 126.2186 109.7296 124.0518 119.4195 119.4086 121.172 119.9944 120.05 119.9542 119.9959 120.0092 119.9944 120.007 119.997 119.9959 109.787 109.8063 109.3602 110.6772 108.579 108.5984 119.42 121.1701 119.4097 119.4105 121.1372 119.4522 119.9968 120.0081 119.9951 120.0039 120.0099 119.9863 119.9968 120.0042 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 4 4 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 6 6 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 13 13 4 4 12 12 3 3 3 33 33 33 34 34 34 10 10 35 35 36 36 9 9 37 37 9 9 38 38 1 1 1 2 2 2 11 11 21 21 11 11 20 20 12 12 39 39 13 13 40 40 15 15 45 45 15 15 46 46 20 20 47 47 21 21 48 48 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 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 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 6 9 2 19 5 29 30 5 29 30 6 31 32 6 31 32 11 33 34 11 33 34 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 12 13 12 13 12 13 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 16 37 16 37 17 38 17 38 15 35 36 15 35 36 15 35 36 20 21 20 21 20 21 18 39 18 39 18 40 18 40 42 43 44 42 43 44 22 45 22 45 23 46 23 46 17 41 17 41 16 41 16 41 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 49 -65.2711 -179.3373 59.9906 0.0021 179.9812 -57.4121 -173.7249 67.4605 179.2293 62.9165 -55.898 59.448 -63.4323 178.2101 -177.2049 59.9149 -58.4427 -61.9151 61.1872 178.5064 174.3174 -62.5803 54.7389 -165.739 69.8073 -45.698 -51.6699 -176.1236 68.3711 75.5574 -48.8964 -164.4016 167.375 46.2933 -68.8679 53.589 -67.4928 177.346 -76.0123 162.906 47.7448 -118.7542 61.2812 -0.0116 -179.9762 124.3416 -55.623 54.9573 175.2613 -69.2581 -177.4109 -57.1069 58.3738 -65.2665 55.0374 170.5181 -58.9877 64.4643 -178.8007 62.1339 -174.4141 -57.6791 175.9994 -60.5487 56.1863 -179.9685 1.755 -0.004 -178.2805 179.982 -1.0061 0.0175 179.0294 -179.075 61.2343 -57.0153 57.4368 -62.2538 179.4965 -58.9749 -178.6655 63.0848 -90.0183 90.0065 33.2997 -146.6755 147.445 -32.5302 -0.0071 -179.5982 178.384 -1.2071 -0.0199 179.7405 -179.0575 0.7028 60.9152 -60.9837 179.9481 -119.1051 118.996 -0.0722 -179.979 0.1946 -0.0042 -179.8307 179.9889 -0.1333 0.0141 179.8919 0.0047 -179.8481 179.5962 -0.2566 0.0088 179.8616 -179.7516 0.1012 -0.004 -179.9541 179.8255 -0.1245 -0.0158 179.962 -179.8957 0.0821 0.0022 -179.9765 179.9523 -0.0264 0.0078 179.9865 -179.97 0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 15710 LenP2D= 48747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.67D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00157 0.00344 0.00419 0.00541 0.00613 0.00917 0.00970 0.01501 0.01583 0.01624 0.01708 0.02150 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02169 0.02176 0.02180 0.02195 0.02214 0.02228 0.02245 0.02260 0.03204 0.03465 0.04144 0.04214 0.04290 0.04300 0.04543 0.04811 0.05084 0.05549 0.05595 0.05669 0.05880 0.06074 0.06705 0.07139 0.07231 0.07367 0.08084 0.08226 0.08442 0.08954 0.09150 0.09265 0.09534 0.09613 0.10707 0.12530 0.12735 0.12898 0.13895 0.15593 0.15853 0.15976 0.15995 0.15996 0.15999 0.16000 0.16002 0.16013 0.16045 0.16064 0.16107 0.16292 0.16608 0.16802 0.18704 0.20166 0.21011 0.21384 0.21997 0.22004 0.22014 0.22091 0.22343 0.23105 0.23724 0.25028 0.25220 0.25842 0.26585 0.27418 0.28052 0.29242 0.29761 0.30048 0.30684 0.31858 0.32062 0.33502 0.33665 0.33740 0.33787 0.33904 0.33922 0.33956 0.34083 0.34300 0.34339 0.34412 0.34468 0.34539 0.34551 0.34584 0.34863 0.35230 0.35265 0.35267 0.35270 0.35271 0.35276 0.35281 0.35336 0.35518 0.35572 0.36320 0.36587 0.39626 0.42213 0.42532 0.42635 0.43000 0.46024 0.46405 0.46477 0.46522 0.46690 0.46963 0.47568 0.49432 0.51873 0.90524 RFO step: Lambda=-4.39134890D-08. 1 2 3 0.00231845 0.00000362 0.00000000 0.00000320 0.00000012 0.00000012 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 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 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1.91505 1.93833 1.87133 2.11031 2.09762 2.07492 2.11409 2.08768 2.08118 2.17494 1.91714 2.19098 2.10815 2.10929 2.06508 2.10101 2.08776 2.09435 2.09619 2.09143 2.09556 2.08219 2.10062 2.10033 1.90618 1.93718 1.91418 1.87983 1.89529 1.93027 2.11156 2.08257 2.08902 2.11105 2.08193 2.09017 2.09638 2.09296 2.09385 2.09673 2.09245 2.09399 2.08557 2.09886 2.09874 -1.10358 -3.09294 1.11743 0.07870 -3.04624 -1.01473 -3.09759 1.13500 3.05485 0.97200 -1.07861 1.05176 -1.08666 3.13522 -3.01331 1.13145 -0.92985 -1.29037 0.86492 2.90802 2.79836 -1.32954 0.71356 -2.82816 1.28422 -0.75989 -0.91116 -3.08197 1.15711 1.32313 -0.84767 -2.89178 2.95925 0.87545 -1.18101 0.95127 -1.13253 3.09420 -1.31767 2.88172 0.82526 -2.08349 1.03397 0.06485 -3.10088 2.25680 -0.90893 0.96523 3.05768 -1.18898 -3.13988 -1.04743 0.98910 -1.09234 1.00011 3.03663 -1.04247 1.11718 -3.11906 1.03075 -3.09278 -1.04583 3.08976 -1.03378 1.01317 3.13688 0.02339 0.01926 -3.09423 -3.13193 -0.01355 -0.01331 3.10507 -3.09390 1.06606 -0.96391 1.00590 -1.11732 3.13589 -1.01186 -3.13509 1.11813 -1.52641 1.57527 0.59542 -2.58609 2.66122 -0.52029 -0.00937 -3.13835 3.10448 -0.02450 -0.00263 3.13585 -3.12110 0.01738 1.41782 -0.65218 -2.79026 -1.70693 2.50625 0.36817 3.10341 -0.04645 0.00075 3.13407 -3.10348 0.04602 -0.00084 -3.13453 -0.00695 -3.13817 3.12198 -0.00924 0.01285 -3.13911 -3.12563 0.00560 -0.00113 3.13668 -3.13442 0.00339 0.00132 -3.13505 3.13497 -0.00140 0.00158 3.13814 -3.13623 0.00034 -0.00167 -3.13824 3.13469 -0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.009981 0.002319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.990878e-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 1 1 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 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 4 14 14 7 8 10 5 6 9 7 25 26 8 27 28 29 30 31 32 12 13 11 33 34 15 35 36 16 37 17 38 19 20 21 18 39 18 40 41 42 43 44 22 45 23 46 24 47 24 48 49 1.5343 1.3981 1.2517 1.4833 1.485 1.4822 1.5472 1.5488 1.5387 1.5457 1.1017 1.1057 1.5407 1.1047 1.1035 1.1045 1.1202 1.1205 1.1056 1.4164 1.4208 1.5535 1.1205 1.1067 1.5212 1.1063 1.1054 1.4125 1.0934 1.4106 1.0957 1.5164 1.4192 1.4192 1.4125 1.0958 1.4142 1.0959 1.0958 1.1057 1.1016 1.1003 1.4132 1.0975 1.4133 1.0975 1.4142 1.0961 1.4144 1.0961 1.0959 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 4 7 7 8 1 1 1 5 5 6 4 4 4 7 7 25 4 4 4 8 8 27 3 3 3 5 5 29 3 3 3 6 6 31 4 4 12 3 3 3 11 11 33 10 10 10 15 15 35 9 9 16 9 9 17 1 1 2 11 11 20 12 12 18 13 13 18 16 16 17 14 14 14 42 42 43 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 1 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 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 8 10 10 5 6 9 6 9 9 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 12 13 13 11 33 34 33 34 34 15 35 36 35 36 36 16 37 37 17 38 38 2 19 19 20 21 21 18 39 39 18 40 40 17 41 41 42 43 44 43 44 44 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 119.7257 110.3999 112.9299 112.4703 109.4037 101.6588 107.6045 107.9618 116.3408 112.834 112.4506 111.1613 107.0177 110.4179 108.0526 107.5083 111.6238 107.7655 110.7145 108.7842 109.9046 107.9332 111.5918 109.0258 110.6904 108.1037 110.2357 107.0432 110.3689 111.861 108.4052 109.7622 109.0514 107.2965 122.9602 118.8624 118.1632 112.8126 111.9915 107.9061 109.0456 108.1886 106.6353 111.4686 109.5785 107.6775 109.724 111.0548 107.222 120.9136 120.1858 118.8814 121.131 119.6172 119.2387 124.6125 109.8376 125.5427 120.7956 120.8469 118.3196 120.3798 119.6182 119.998 120.1025 119.829 120.0683 119.2994 120.357 120.3409 109.2228 110.9743 109.6798 107.702 108.6123 110.5875 120.9837 119.3219 119.6927 120.9548 119.2837 119.76 120.1132 119.9168 119.9696 120.1338 119.8902 119.9754 119.4948 120.2563 120.2482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 4 4 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 6 6 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 13 13 4 4 12 12 3 3 3 33 33 33 34 34 34 10 10 35 35 36 36 9 9 37 37 9 9 38 38 1 1 1 2 2 2 11 11 21 21 11 11 20 20 12 12 39 39 13 13 40 40 15 15 45 45 15 15 46 46 20 20 47 47 21 21 48 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 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 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 6 9 2 19 5 29 30 5 29 30 6 31 32 6 31 32 11 33 34 11 33 34 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 12 13 12 13 12 13 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 16 37 16 37 17 38 17 38 15 35 36 15 35 36 15 35 36 20 21 20 21 20 21 18 39 18 39 18 40 18 40 42 43 44 42 43 44 22 45 22 45 23 46 23 46 17 41 17 41 16 41 16 41 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 -63.2431 -177.2295 64.008 4.5192 -174.5458 -58.1586 -177.4973 65.0099 174.9652 55.6265 -61.8663 60.275 -62.2437 179.6488 -172.5936 64.8877 -53.2198 -73.9392 49.5418 166.6033 160.2903 -76.2288 40.8328 -162.0406 73.5766 -43.5429 -52.1993 -176.582 66.2984 75.8048 -48.5779 -165.6974 169.5444 50.1554 -67.6736 54.489 -64.8999 177.271 -75.4974 165.1136 47.2846 -119.3554 59.2507 3.7399 -177.654 129.3204 -52.0735 55.3095 175.1931 -68.1173 -179.8984 -60.0148 56.6748 -62.5782 57.3054 173.995 -59.7218 64.0193 -178.7032 59.0624 -177.1965 -59.919 177.0348 -59.224 58.0535 179.7264 1.3393 1.1111 -177.276 -179.4413 -0.77 -0.7679 177.9034 -177.2397 61.1069 -55.1993 57.6622 -63.9911 179.7027 -57.9457 -179.5991 64.0947 -87.5506 90.1722 34.0183 -148.2588 152.3808 -29.8964 -0.5413 -179.8166 177.8664 -1.4089 -0.1504 179.6704 -178.8267 0.9941 80.9243 -37.6658 -160.1494 -98.13 143.2799 20.7964 177.8245 -2.649 0.0453 179.5718 -177.8274 2.629 -0.0494 -179.5931 -0.3986 -179.8032 178.8739 -0.5306 0.7388 -179.8566 -179.0816 0.3231 -0.0658 179.7164 -179.5906 0.1917 0.0741 -179.626 179.6156 -0.0845 0.0886 179.799 -179.6935 0.0169 -0.0927 -179.8032 179.6071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:19,24,18,22,23,16,17,20,21,12,13,11,5,6,10,7,8,14,15,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s3;s10;s9;s9;s1s2;s11;s12;s13;s16s17;s14;s15;s15;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310081 0.000000 4.172269 5.259121 0.000000 1.437484 2.728196 2.975028 0.000000 2.391947 2.871413 2.479567 1.546345 0.000000 2.398154 4.239450 2.464120 1.546007 2.484686 0.000000 3.770159 4.225607 1.468078 2.574098 1.533626 2.893839 0.000000 3.765791 5.210645 1.467815 2.556524 2.891606 1.529968 2.424019 0.000000 2.377955 2.766145 3.862633 1.530571 2.620249 2.560781 3.313652 3.229049 0.000000 5.609574 6.534414 1.462477 4.342221 3.779094 3.767192 2.409056 2.409130 4.983437 0.000000 6.426976 7.092199 2.465585 5.273096 4.306157 4.924830 2.908938 3.770074 6.033615 1.529031 0.000000 3.449387 2.918354 4.208951 2.533259 2.928234 3.661477 3.307358 3.914843 1.394196 5.090805 5.968035 0.000000 2.948547 3.605187 4.863979 2.533004 3.904350 3.084605 4.582325 3.883308 1.394062 5.933253 7.143125 2.415946 0.000000 1.365596 1.223553 5.118997 2.372830 2.877151 3.672685 4.369785 4.904737 2.814793 6.514030 7.172109 3.490104 3.430987 0.000000 7.875228 8.490734 3.802014 6.660193 5.756324 6.231000 4.293114 4.917273 7.276428 2.510812 1.507940 7.101715 8.323422 8.626526 0.000000 4.603490 3.838296 5.409758 3.817666 4.321434 4.819219 4.574671 4.989070 2.414777 6.114201 7.033621 1.394841 2.789764 4.505069 8.017313 0.000000 4.241197 4.383181 5.933883 3.817581 5.034399 4.397112 5.566735 4.964584 2.414754 6.831833 8.054952 2.789736 1.394964 4.459346 9.117390 2.416010 0.000000 4.922987 4.481016 6.165453 4.318803 5.201870 5.117430 5.563469 5.436062 2.788233 6.911007 8.006499 2.415919 2.415931 4.913970 8.979064 1.394900 1.394770 0.000000 2.343637 2.407619 6.365957 3.680190 4.206236 4.721004 5.731725 6.103373 4.166083 7.803598 8.424517 4.921789 4.469750 1.498670 9.909341 5.807339 5.429408 6.029186 0.000000 8.528587 8.846497 4.609058 7.238633 6.313671 6.997483 4.799667 5.658200 7.617794 3.323704 2.500231 7.200673 8.680139 9.154070 1.386719 7.937211 9.300481 8.962384 10.519424 0.000000 8.712811 9.566146 4.597221 7.561229 6.744600 6.910170 5.360065 5.590049 8.288980 3.323437 2.500072 8.264738 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4.304593 3.521364 3.431451 5.352967 5.284864 4.376430 4.309894 4.720838 6.580900 5.889377 6.004349 7.020600 7.117585 7.572955 4.155895 4.007677 3.095989 2.517299 3.756920 2.576525 0.000000 4.550867 6.374989 2.112870 3.505050 3.915598 2.169760 3.387847 1.105570 4.193112 2.649260 3.970842 5.060999 4.574287 5.872715 4.937282 6.053099 5.655981 6.316281 6.879048 5.908206 5.293524 6.988514 6.475791 7.240140 4.961080 4.126181 2.487029 2.491379 4.213869 3.742293 1.792856 0.000000 6.144077 7.023657 2.167100 4.691705 4.175250 4.308473 2.693044 2.895092 5.034645 1.120512 2.191981 5.024158 5.946578 7.085743 2.766146 5.897786 6.707500 6.686005 8.449316 3.121414 3.785448 4.290411 4.796393 5.009221 4.824432 4.677364 4.773428 5.035761 2.935078 2.514906 2.785131 3.218353 0.000000 6.146210 7.534065 2.104822 4.893656 4.606316 3.985122 3.396394 2.552939 5.560034 1.106665 2.170522 5.972331 6.275845 7.303517 2.749498 6.958193 7.225575 7.533150 8.481094 3.742361 3.144259 4.762824 4.307461 5.000670 5.520157 4.795668 4.168261 4.616261 3.731794 3.682133 2.918959 2.256913 1.786125 0.000000 6.495227 7.059120 2.796629 5.328356 4.167646 5.212256 2.859340 4.237985 6.133033 2.188340 1.106281 6.086353 7.332947 7.212888 2.161887 7.219470 8.302426 8.254961 8.505022 2.708624 3.406331 4.098230 4.590435 4.870806 4.644375 4.207268 5.228819 6.221025 2.149737 3.315101 4.648350 4.626271 2.546227 3.087811 0.000000 6.465904 7.540894 2.720966 5.472925 4.575461 4.911567 3.507305 3.974247 6.532449 2.162856 1.105386 6.853906 7.559446 7.398700 2.178089 8.070521 8.681661 8.912233 8.509316 3.431434 2.714888 4.616188 4.110060 4.891216 5.342646 4.321910 4.652368 5.846421 3.144681 4.242321 4.689190 3.980628 3.089656 2.498057 1.780409 0.000000 3.881247 3.272102 4.107285 2.824648 2.623335 4.064790 2.899527 4.182149 2.181480 5.010860 5.872054 1.093384 3.432125 3.954420 7.044403 2.163878 3.911662 3.432455 5.441337 7.190157 8.248297 8.469088 9.386405 9.488784 2.159657 3.685991 4.829959 4.628916 3.483484 2.287343 3.820357 5.276917 4.719442 5.835175 5.417198 6.382475 0.000000 2.840954 4.267373 5.026356 2.733794 4.262959 2.839776 4.998544 3.854701 2.181289 6.219347 7.542428 3.430007 1.095721 3.659703 8.759853 3.908444 2.168062 3.435060 4.344567 9.417648 9.461564 10.624561 10.663667 11.202802 4.708561 4.819522 3.625758 2.136207 6.055912 4.948451 3.657164 4.395802 6.338580 6.363146 7.682146 7.659121 4.344397 0.000000 5.659670 4.872943 6.146769 4.769037 5.030704 5.837056 5.162115 5.880186 3.448258 6.816270 7.850080 2.173856 3.908701 5.591509 8.791285 1.095790 3.434707 2.178004 6.875885 8.697392 9.986265 9.796251 10.959520 10.877089 4.592897 6.104081 6.793506 6.028405 5.782308 4.276188 5.132651 6.861096 6.235033 7.500351 7.465221 8.514815 2.482235 5.004083 0.000000 5.006707 5.586278 6.809552 4.723316 6.056916 5.073273 6.585506 5.667762 3.454484 7.764109 9.181785 3.914818 2.174629 5.384663 10.233799 3.435085 1.095946 2.180368 6.040068 10.628920 11.027120 11.726547 12.089643 12.418470 6.217097 6.855387 6.008647 4.426557 7.624210 6.138120 5.029359 6.226403 7.551409 7.935711 9.254315 9.524009 5.007418 2.491048 4.344532 0.000000 6.105805 5.847654 7.265700 5.488185 6.360096 6.238703 6.659937 6.489846 3.950233 8.018639 9.318903 3.445108 3.442161 6.178910 10.253801 2.181823 2.183132 1.095757 7.140436 10.321393 11.262822 11.362266 12.226020 12.275473 6.189193 7.366541 7.269286 5.970425 7.528972 5.888449 5.644229 7.265346 7.512927 8.425006 9.174584 9.891909 4.335732 4.340387 2.514181 2.516790 0.000000 2.816302 3.038024 7.061740 4.210421 5.127547 5.014881 6.591908 6.493965 4.428616 8.530333 9.383756 5.317912 4.307679 2.150777 10.854523 5.999682 5.118937 5.921876 1.105652 11.601907 11.639813 12.969758 13.003830 13.624127 5.084405 5.123649 5.038082 4.870056 7.274400 6.925245 6.774896 7.151734 8.901077 8.925090 9.227074 9.218472 5.763869 3.985788 6.852333 5.434827 6.733940 0.000000 2.516905 3.276503 6.456523 4.037021 4.650109 4.617799 6.123192 6.103032 4.843088 7.932117 8.579522 5.836453 5.050267 2.169995 10.080987 6.830195 6.166502 6.983306 1.101638 10.960597 10.771566 12.339145 12.171154 12.899733 4.777026 4.271408 4.263268 4.707382 6.663998 6.726190 6.662051 6.666862 8.497045 8.308062 8.449514 8.234520 6.062809 4.631430 7.683383 6.609949 7.926241 1.782357 0.000000 3.307822 2.640720 7.285560 4.659672 5.053240 5.685290 6.598463 7.075966 5.124595 8.747124 9.340417 5.751894 5.447025 2.152599 10.851718 6.585550 6.315443 6.848306 1.100267 11.560127 11.713724 12.965133 13.102680 13.685016 4.771098 4.858605 5.544109 5.865033 7.034908 7.042949 7.470087 7.827182 9.162078 9.295648 9.014991 9.126798 5.875923 5.333616 7.268015 6.829856 7.691761 1.791532 1.810147 0.000000 8.488241 8.864094 4.595573 7.120540 6.111184 7.016076 4.618343 5.747296 7.507354 3.437467 2.758296 7.135542 8.618150 9.181582 2.178192 7.929389 9.292875 8.980008 10.586341 1.097550 3.432810 2.176783 3.917166 3.442101 6.429204 6.442263 7.289149 7.883597 4.082971 4.475508 5.732596 6.046890 2.988526 4.073513 2.510944 3.755903 6.473539 9.132215 7.920721 10.223690 9.708807 11.207849 10.660846 11.101420 0.000000 8.518557 9.849728 4.565993 7.474928 6.847597 6.573361 5.663879 5.385193 8.394114 3.479286 2.758582 8.764292 9.205644 9.608980 2.177654 9.831721 10.231823 10.520856 10.667526 3.432508 1.097488 3.917708 2.177564 3.442965 7.690452 6.670848 6.357152 7.273418 5.461430 6.165460 5.940487 4.928762 4.134611 3.041701 3.728292 2.501723 8.425742 9.211968 10.277029 10.948430 11.421006 11.276926 10.311266 11.383916 4.340725 0.000000 10.853609 11.335593 6.776638 9.451382 8.552503 9.166333 7.029877 7.758728 9.759809 5.405327 4.733913 9.379964 10.746118 11.623718 3.454545 10.014908 11.312041 10.968693 13.021126 2.178028 3.916358 1.096133 3.438204 2.179517 8.914728 8.868043 9.440105 9.930894 6.564865 6.825301 7.661954 7.823686 4.926163 5.651858 4.802478 5.566631 8.796877 11.234383 9.936642 12.163643 11.585460 13.606401 13.058833 13.574832 2.503563 5.013820 0.000000 10.878302 12.123655 6.757413 9.722484 9.094692 8.832728 7.758477 7.495244 10.459264 5.432838 4.734298 10.674080 11.224661 11.965468 3.454137 11.582560 12.097598 12.265019 13.088152 3.915765 2.177856 3.438218 1.096145 2.179769 9.864887 9.036251 8.740584 9.454420 7.501799 8.037613 7.820174 6.995678 5.696589 4.960095 5.537990 4.809365 10.321175 11.300731 11.903643 12.781077 13.056917 13.664416 12.775491 13.807863 5.013281 2.504330 4.346266 0.000000 11.882684 12.766461 7.638498 10.557493 9.799942 9.930466 8.308080 8.481226 11.045050 6.179278 5.469833 10.941213 11.898240 12.838543 3.949215 11.668628 12.577373 12.467264 14.123632 3.444212 3.444604 2.182366 2.182461 1.095860 10.377277 9.946560 10.047419 10.603859 7.941535 8.308853 8.544310 8.218367 6.011182 6.004211 5.946904 5.967767 10.483640 12.190142 11.765658 13.326930 13.136242 14.697101 13.986442 14.775550 4.347966 4.348817 2.513959 2.514128 0.000000 0.4828010 0.0922125 0.0853839 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= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 15502 LenP2D= 47841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.39D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 272 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.58466632709 -1018.65103587942 -0.066369552323 -1018.87560137951 -0.224565500092 -1018.04306645941 0.832534920097 -1018.97280205070 -0.929735591289 -1019.04559330506 -0.072791254358 -1019.04765713200 -0.002063826946 -1019.04783561756 -0.000178485554 -1019.04786796081 -0.000032343255 -1019.04779675593 0.000071204880 -1019.04779667122 0.000000084716 -1019.04779738462 -0.000000713405 -1019.04779771058 -0.000000325956 -1019.04779777228 -0.000000061699 -1019.04779777625 -0.000000003974 -1019.04779777642 -0.000000000171 -1019.04779777643 -0.000000000009 -1019.04779778 17 1.015393699102e+03 -6.373605816751e+03 2.338605123142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 4160749568 MDV= 3270244451 LenX= 3270244451 LenY= 3270159910 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64419905e-02 -1.06729824e-02 4.77521913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 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 1 1 1 1 0.015058952 0.022612029 0.018157256 -0.007271463 -0.024083937 -0.032686999 -0.003406528 0.006326196 0.001240570 -0.027978229 -0.014052362 -0.000799088 -0.008331877 -0.005575256 -0.002440103 0.005788552 0.004036332 0.003272753 0.009636701 0.014945381 -0.000165001 0.007191423 0.009102449 0.000554252 -0.022666976 0.012977869 -0.003191218 -0.003462131 0.011368780 -0.001118747 -0.010625796 0.000703231 -0.004888070 -0.002033763 -0.011864721 -0.007538826 0.004937709 0.000978437 0.008722503 0.027931051 0.028738079 0.009990202 0.027679750 0.014764915 -0.001123134 -0.002180514 -0.005196923 -0.005972032 0.007097547 -0.003176341 0.006779486 0.004986028 -0.013124344 -0.000872798 0.005875236 0.000879890 -0.005597606 -0.003983407 -0.013394571 -0.007577588 -0.011327063 0.005197493 0.009937401 -0.002660036 -0.010854007 -0.006821156 -0.008713226 0.005335271 0.008356773 -0.012610449 -0.005367758 0.000679125 0.005972261 -0.005748271 -0.002001592 -0.000732069 0.003407703 0.006644804 -0.001984685 0.004816779 -0.004069315 0.005270786 -0.005779557 0.002589147 -0.007719925 0.001767136 -0.001565795 0.002068230 -0.014914490 -0.003155592 0.002546583 -0.014352294 -0.000408664 -0.004884603 0.001212525 0.003936900 -0.001587133 -0.014184972 -0.003405704 -0.001466228 0.001473925 0.005555643 0.006979271 -0.002290056 -0.003818995 0.003431668 0.004559337 0.004082009 -0.003211027 0.007039931 -0.002109648 0.000014844 0.005570184 0.004305379 -0.001355515 -0.003702737 -0.005347091 0.004262236 -0.002223860 0.004745150 0.002771060 -0.006434868 -0.000342277 0.002867383 0.002831535 0.007327372 -0.000337213 0.006721660 0.005012249 0.002262129 -0.000555633 -0.003817120 0.006006059 -0.000938036 -0.003873069 0.003465762 0.005789617 0.002523535 -0.002052636 -0.005508761 -0.003778361 -0.005140035 0.002734832 0.003903627 -0.006378690 -0.002567763 0.000169457 0.032686999 0.008918935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.07357045819 -1019.07364883331 -0.000078375123 -1019.07360446301 0.000044370297 -1019.07358947096 0.000014992054 -1019.07360606815 -0.000016597191 -1019.07360643669 -0.000000368541 -1019.07360666495 -0.000000228258 -1019.07360666875 -0.000000003803 -1019.07360666891 -0.000000000156 -1019.07360666898 -0.000000000070 -1019.07360667 10 1.013816560600e+03 -6.280857534583e+03 2.293224122116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 4160749568 MDV= 3270244451 LenX= 3270244451 LenY= 3270159910 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 V V V V V V -18.794443 -18.751420 -13.987794 -10.023039 -9.973405 -9.919777 -9.919724 -9.919015 -9.916794 -9.912332 -9.907650 -9.907313 -9.906135 -9.905792 -9.905071 -9.904034 -9.903995 -9.902868 -9.902347 -9.901571 -9.901480 -9.896466 -9.895993 -9.894808 -0.993662 -0.920559 -0.843767 -0.781102 -0.774538 -0.740732 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1.175245 1.197798 1.217035 1.226055 1.228515 1.252660 1.261639 1.284635 1.303908 1.314381 1.327988 1.339184 1.382112 1.413202 1.434979 1.491141 1.514692 1.550325 1.583440 1.682025 1.793128 22.322863 22.338814 22.386309 22.511171 22.537976 22.556244 22.559493 22.561265 22.603903 22.609074 22.617833 22.634930 22.653083 22.665588 22.677015 22.686512 22.690086 22.693663 22.710782 22.779913 22.783849 31.557904 41.537204 41.567229 29.115246 29.116823 22.048826 15.957998 15.960075 15.957354 15.958028 15.958166 15.954517 15.955715 15.955656 15.955836 15.955384 15.954387 15.954196 15.956264 15.955666 15.956357 15.954840 15.954782 15.955238 15.955239 15.956205 15.955450 2.479740 2.781571 1.690742 1.507903 1.479449 1.524744 1.507014 1.429764 1.533040 1.602237 1.598306 1.602722 1.612951 1.608378 1.392287 1.495669 1.433306 1.488538 1.577890 1.429851 1.544995 1.225768 1.039816 1.072280 1.422173 1.408444 1.195069 1.213799 1.295642 1.244396 1.301058 1.459057 1.571577 1.242699 1.234677 1.336440 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57.393545 57.391504 57.389622 57.389351 57.392581 57.381764 57.382072 80.072415 105.843680 105.845654 1.013816560600D+03 PT10227.900S Sun Jun 4 09:39:48 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N 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 H H H H -0.252675 -0.222417 -0.027025 0.270864 -0.586505 -0.538569 -0.402141 -0.394731 0.427572 -0.376902 -0.580492 -0.345579 -0.411925 0.307505 0.507111 -0.281171 -0.250515 -0.242304 -0.782973 -0.435354 -0.431945 -0.236858 -0.237334 -0.248890 0.261475 0.237155 0.230037 0.216654 0.217711 0.209378 0.205704 0.219412 0.201265 0.234193 0.220295 0.225298 0.247204 0.249285 0.229985 0.229311 0.231373 0.245182 0.243270 0.242459 0.242018 0.244784 0.228917 0.229095 0.231797 0.00000 -9.91978 -9.91972 -9.91901 -9.91679 -9.91233 -9.90765 -9.90731 -9.90614 -9.90579 -9.90507 -9.90403 -9.90399 -9.90287 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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 O O N 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 H H H H -0.290973 -0.248618 -0.060022 0.252918 -0.542503 -0.501668 -0.386727 -0.384127 0.443252 -0.348291 -0.579027 -0.371218 -0.387086 0.312294 0.499737 -0.253301 -0.247086 -0.240114 -0.765618 -0.413618 -0.413464 -0.228681 -0.228232 -0.243710 0.253991 0.228233 0.231048 0.210798 0.208631 0.201253 0.197941 0.212637 0.195345 0.221530 0.212633 0.223001 0.238013 0.239172 0.225491 0.224779 0.228912 0.246879 0.245367 0.242723 0.231116 0.232967 0.223222 0.223218 0.226983 0.00000 -6.28545430e-02 -1.85445782e-01 6.71870518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1598 -0.4714 1.7077 1.7788 -138.8911 -135.7620 -141.0009 2.8526 7.9640 5.4042 -0.3398 2.7894 -2.4496 2.8526 7.9640 5.4042 -7.3619 -17.3725 16.3818 45.0857 -16.3506 78.9310 -16.1646 -12.7695 -12.4272 -22.9009 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-0.000003453 -0.000000053 -0.000001041 -0.000003294 0.000006608 -0.000000052 -0.000000504 0.000000325 0.000002417 -0.000004000 0.000004038 298.2301999999998 AuxInfo=1/0/N:19,24,18,22,23,16,17,20,21,12,13,11,5,6,10,7,8,14,15,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s3;s10;s9;s9;s1s2;s11;s12;s13;s16s17;s14;s15;s15;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000060977 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:19,24,18,22,23,16,17,20,21,12,13,11,5,6,10,7,8,14,15,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s3;s10;s9;s9;s1s2;s11;s12;s13;s16s17;s14;s15;s15;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27948.inp" -scrdir="/scratch/" chk=000060977-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 000060977 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 16 16 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000247 0.000052 0.088646 0.024771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.502570e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1954.7432792662 290 676 290 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 49 49 49 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 0 298.2301999999998 AuxInfo=1/0/N:19,24,18,22,23,16,17,20,21,12,13,11,5,6,10,7,8,14,15,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s3;s10;s9;s9;s1s2;s11;s12;s13;s16s17;s14;s15;s15;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347170 0.000000 4.247276 5.463073 0.000000 1.534329 2.887186 2.982868 0.000000 2.515052 3.029549 2.505352 1.547238 0.000000 2.390234 4.344174 2.484242 1.548753 2.504104 0.000000 3.882860 4.467254 1.483265 2.570973 1.545736 2.910388 0.000000 3.798730 5.405097 1.484995 2.555550 2.914727 1.540651 2.437383 0.000000 2.479902 3.078943 3.872974 1.538721 2.621898 2.572137 3.306083 3.226274 0.000000 5.720116 6.826606 1.482201 4.397822 3.840911 3.818628 2.471859 2.466707 5.066662 0.000000 6.587708 7.491664 2.528951 5.403024 4.483318 4.968451 3.150006 3.829716 6.244565 1.553451 0.000000 3.598133 3.320112 4.331605 2.597138 3.003540 3.750910 3.404158 4.017527 1.416354 5.306284 6.379822 0.000000 3.009134 3.901983 4.852551 2.548910 3.923406 3.063689 4.575850 3.838823 1.420799 5.988207 7.305634 2.433995 0.000000 1.398065 1.251660 5.290857 2.536933 3.086208 3.729313 4.600523 5.032315 3.052257 6.743733 7.484289 3.788288 3.619627 0.000000 8.046181 8.940708 3.865619 6.799554 5.940329 6.279686 4.520105 4.978461 7.504727 2.541054 1.521185 7.543815 8.498991 8.966046 0.000000 4.750163 4.284644 5.542379 3.890968 4.415258 4.907351 4.689450 5.091567 2.461020 6.355751 7.498950 1.412456 2.812987 4.813482 8.530696 0.000000 4.318544 4.747362 5.962427 3.859646 5.087679 4.405547 5.602357 4.955558 2.465963 6.940556 8.305808 2.818946 1.410646 4.678258 9.391724 2.439293 0.000000 5.051081 4.920278 6.259914 4.392485 5.292697 5.179936 5.653552 5.495257 2.854478 7.103964 8.393747 2.451169 2.447620 5.199999 9.406783 1.412519 1.414165 0.000000 2.385962 2.464275 6.536887 3.839419 4.477844 4.731280 5.999288 6.179773 4.356573 8.015235 8.723650 5.191616 4.576093 1.516369 10.223683 6.075270 5.552920 6.242644 0.000000 8.821292 9.444182 4.706523 7.478771 6.552633 7.152535 5.049995 5.808243 7.974501 3.370081 2.557128 7.767956 9.010863 9.634589 1.419243 8.607856 9.750813 9.566253 10.984798 0.000000 8.838079 9.977752 4.690758 7.670866 6.949825 6.912799 5.616265 5.610462 8.456716 3.394533 2.557709 8.653728 9.331781 9.866191 1.419165 9.647366 10.265426 10.411094 11.029181 2.437058 0.000000 10.180980 10.833964 6.013500 8.817402 7.946607 8.415316 6.431347 7.006196 9.249767 4.603193 3.859823 9.015007 10.221204 11.023304 2.465038 9.758355 10.889490 10.673281 12.374220 1.413201 2.820241 0.000000 10.195610 11.303353 6.001117 8.981366 8.278035 8.212018 6.886061 6.842704 9.669699 4.621106 3.860083 9.790551 10.505999 11.226865 2.464718 10.688893 11.353847 11.438615 12.413795 2.819641 1.413318 2.443424 0.000000 10.809372 11.696239 6.570156 9.498419 8.720516 8.890987 7.239226 7.463623 10.031060 5.122937 4.374001 9.956727 10.916670 11.758402 2.853360 10.743142 11.645132 11.562690 13.038070 2.450018 2.450548 1.414225 1.414426 0.000000 2.886974 2.456378 3.456335 2.199633 1.101699 3.480918 2.188888 3.916997 2.826164 4.651061 5.163470 2.790554 4.198467 2.947006 6.575962 4.135434 5.192131 5.174181 4.398269 7.018079 7.697870 8.413122 8.989483 9.309831 0.000000 2.580934 3.324885 2.756326 2.148963 1.105745 2.747985 2.161317 3.310268 3.516529 4.101987 4.490609 4.061909 4.685987 3.158242 6.007051 5.472826 5.951425 6.286330 4.323058 6.779335 6.902709 8.180943 8.283742 8.852394 1.780278 0.000000 2.482115 4.582604 2.712650 2.159382 2.746428 1.104656 3.272984 2.165618 3.488017 4.054081 4.952366 4.651442 3.999878 3.817177 6.317791 5.885975 5.385931 6.199191 4.614260 7.339172 6.835826 8.613521 8.187771 8.993075 3.767065 2.526295 0.000000 2.683966 4.774265 3.438078 2.196694 3.479198 1.103529 3.924316 2.179227 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6.374989 2.112870 3.505050 3.915597 2.169760 3.387846 1.105570 4.193112 2.649260 3.970842 5.060998 4.574287 5.872715 4.937282 6.053098 5.655981 6.316281 6.879048 5.908205 5.293524 6.988513 6.475791 7.240140 4.961079 4.126181 2.487030 2.491380 4.213869 3.742293 1.792856 0.000000 6.144076 7.023657 2.167099 4.691705 4.175250 4.308474 2.693043 2.895092 5.034645 1.120511 2.191981 5.024157 5.946577 7.085742 2.766146 5.897785 6.707500 6.686004 8.449315 3.121414 3.785448 4.290411 4.796393 5.009221 4.824431 4.677364 4.773428 5.035761 2.935078 2.514906 2.785131 3.218352 0.000000 6.146209 7.534066 2.104821 4.893656 4.606316 3.985123 3.396394 2.552939 5.560035 1.106665 2.170522 5.972331 6.275846 7.303516 2.749498 6.958194 7.225575 7.533150 8.481093 3.742361 3.144259 4.762823 4.307461 5.000670 5.520157 4.795668 4.168262 4.616262 3.731794 3.682133 2.918960 2.256913 1.786125 0.000000 6.495227 7.059121 2.796628 5.328356 4.167646 5.212257 2.859340 4.237985 6.133034 2.188339 1.106280 6.086353 7.332946 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8.018639 9.318903 3.445109 3.442160 6.178911 10.253801 2.181823 2.183132 1.095758 7.140437 10.321393 11.262822 11.362266 12.226019 12.275473 6.189193 7.366541 7.269286 5.970425 7.528972 5.888449 5.644228 7.265346 7.512927 8.425006 9.174584 9.891909 4.335732 4.340387 2.514182 2.516790 0.000000 2.816302 3.038024 7.061741 4.210422 5.127547 5.014881 6.591909 6.493966 4.428616 8.530333 9.383757 5.317912 4.307679 2.150778 10.854524 5.999681 5.118937 5.921875 1.105652 11.601908 11.639814 12.969758 13.003830 13.624128 5.084405 5.123650 5.038082 4.870056 7.274401 6.925245 6.774896 7.151734 8.901078 8.925090 9.227074 9.218472 5.763869 3.985788 6.852333 5.434827 6.733941 0.000000 2.516906 3.276503 6.456524 4.037022 4.650109 4.617799 6.123192 6.103032 4.843088 7.932118 8.579523 5.836454 5.050267 2.169996 10.080988 6.830195 6.166502 6.983306 1.101637 10.960598 10.771567 12.339145 12.171154 12.899734 4.777027 4.271409 4.263268 4.707382 6.663999 6.726190 6.662051 6.666862 8.497046 8.308062 8.449514 8.234521 6.062810 4.631430 7.683384 6.609949 7.926241 1.782357 0.000000 3.307823 2.640720 7.285560 4.659672 5.053240 5.685290 6.598463 7.075967 5.124595 8.747124 9.340417 5.751895 5.447025 2.152599 10.851719 6.585549 6.315443 6.848305 1.100268 11.560128 11.713724 12.965133 13.102680 13.685016 4.771098 4.858606 5.544109 5.865032 7.034909 7.042949 7.470087 7.827182 9.162078 9.295648 9.014992 9.126799 5.875924 5.333616 7.268015 6.829856 7.691761 1.791532 1.810147 0.000000 8.488240 8.864094 4.595572 7.120540 6.111184 7.016076 4.618342 5.747295 7.507354 3.437466 2.758295 7.135542 8.618149 9.181581 2.178191 7.929389 9.292875 8.980008 10.586341 1.097550 3.432810 2.176783 3.917166 3.442101 6.429204 6.442262 7.289149 7.883597 4.082971 4.475508 5.732596 6.046889 2.988525 4.073513 2.510944 3.755902 6.473539 9.132215 7.920720 10.223690 9.708807 11.207849 10.660846 11.101420 0.000000 8.518557 9.849728 4.565993 7.474928 6.847597 6.573361 5.663879 5.385194 8.394115 3.479287 2.758582 8.764292 9.205644 9.608980 2.177655 9.831721 10.231823 10.520856 10.667526 3.432507 1.097488 3.917708 2.177563 3.442965 7.690452 6.670848 6.357152 7.273419 5.461429 6.165460 5.940487 4.928762 4.134612 3.041700 3.728291 2.501723 8.425742 9.211969 10.277029 10.948429 11.421006 11.276927 10.311267 11.383916 4.340724 0.000000 10.853608 11.335593 6.776637 9.451381 8.552503 9.166334 7.029877 7.758728 9.759809 5.405327 4.733913 9.379964 10.746118 11.623718 3.454544 10.014908 11.312041 10.968692 13.021126 2.178028 3.916358 1.096134 3.438204 2.179518 8.914728 8.868042 9.440105 9.930894 6.564865 6.825300 7.661954 7.823685 4.926162 5.651858 4.802478 5.566630 8.796877 11.234383 9.936642 12.163642 11.585459 13.606401 13.058833 13.574832 2.503563 5.013820 0.000000 10.878302 12.123655 6.757413 9.722484 9.094692 8.832729 7.758477 7.495244 10.459264 5.432838 4.734297 10.674080 11.224660 11.965467 3.454137 11.582560 12.097598 12.265019 13.088152 3.915764 2.177857 3.438218 1.096145 2.179769 9.864886 9.036251 8.740584 9.454420 7.501798 8.037612 7.820174 6.995677 5.696589 4.960094 5.537990 4.809365 10.321175 11.300731 11.903642 12.781077 13.056917 13.664416 12.775492 13.807863 5.013281 2.504329 4.346267 0.000000 11.882684 12.766461 7.638497 10.557493 9.799942 9.930466 8.308079 8.481226 11.045050 6.179278 5.469832 10.941213 11.898240 12.838542 3.949214 11.668628 12.577373 12.467264 14.123632 3.444212 3.444604 2.182366 2.182461 1.095859 10.377276 9.946560 10.047419 10.603860 7.941534 8.308853 8.544311 8.218366 6.011183 6.004210 5.946903 5.967767 10.483640 12.190142 11.765658 13.326929 13.136242 14.697101 13.986442 14.775550 4.347965 4.348816 2.513960 2.514128 0.000000 C21H25NO2 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 0 298.2301999999998 AuxInfo=1/0/N:19,24,18,22,23,16,17,20,21,12,13,11,5,6,10,7,8,14,15,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:49OO1NCCCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s3;s10;s9;s9;s1s2;s11;s12;s13;s16s17;s14;s15;s15;s20;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4828010 0.0922125 0.0853839 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= 18915 NPrTT= 95845 LenC2= 15502 LenP2D= 47841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.39D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 273 274 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.64144274522 -1018.66860469530 -0.027161950084 -1018.87503585340 -0.206431158103 -1018.23012708830 0.644908765100 -1019.01779564766 -0.787668559360 -1019.07003924463 -0.052243596967 -1019.07366197803 -0.003622733403 -1019.07377616386 -0.000114185821 -1019.07379410255 -0.000017938690 -1019.07359123202 0.000202870528 -1019.07359098432 0.000000247692 -1019.07359162000 -0.000000635671 -1019.07359203701 -0.000000417016 -1019.07359213009 -0.000000093082 -1019.07359213299 -0.000000002894 -1019.07359213309 -0.000000000100 -1019.07359213312 -0.000000000036 -1019.07359213 17 1.013816674078e+03 -6.280857780082e+03 2.293224234605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826542. IVT= 275492 IEndB= 275492 NGot= 4160749568 MDV= 3270243967 LenX= 3270243967 LenY= 3270159426 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 4160748784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565513. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.28D+02 8.07D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 8.77D+01 2.33D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.00D-01 5.44D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 7.96D-05 6.62D-04. 83 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.58D-08 1.55D-05. 3 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.08D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.02D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 677 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.553 2.569 216.033 -0.932 -22.412 197.208 400.832 -0.426 395.569 -4.678 -77.924 413.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4174S Sun Jun 4 09:48:37 2017 -18.79445 -18.75143 -13.98778 -10.02304 -9.97341 -9.91977 -9.91972 -9.91901 -9.91679 -9.91233 -9.90765 -9.90731 -9.90613 -9.90579 -9.90506 -9.90403 -9.90400 -9.90287 -9.90235 -9.90157 -9.90148 -9.89647 -9.89599 -9.89480 -0.99367 -0.92056 -0.84376 -0.78110 -0.77454 -0.74073 -0.70670 -0.68772 -0.67646 -0.67405 -0.67292 -0.67059 -0.64206 -0.59506 -0.57699 -0.55508 -0.54288 -0.54131 -0.54016 -0.51563 -0.50577 -0.48961 -0.46030 -0.45461 -0.43427 -0.43013 -0.42261 -0.41526 -0.41036 -0.40789 -0.40324 -0.40166 -0.39556 -0.38658 -0.38240 -0.37664 -0.37326 -0.36947 -0.36373 -0.35923 -0.35272 -0.34419 -0.33905 -0.33370 -0.32681 -0.32328 -0.31836 -0.30873 -0.30766 -0.30593 -0.30139 -0.29649 -0.29284 -0.28724 -0.28461 -0.27431 -0.25039 -0.22873 -0.22485 -0.22302 -0.21551 -0.21150 -0.16493 -0.04773 -0.03827 -0.03695 -0.03522 -0.03380 0.04796 0.07709 0.08158 0.08602 0.09268 0.09434 0.10164 0.10375 0.10923 0.11009 0.12391 0.12734 0.12892 0.13035 0.13394 0.13732 0.13764 0.14025 0.14115 0.14449 0.15177 0.15448 0.15935 0.16374 0.16574 0.16795 0.16938 0.17758 0.18104 0.18350 0.18734 0.19087 0.20001 0.20351 0.20573 0.21111 0.21877 0.22503 0.22922 0.23228 0.23582 0.23713 0.24898 0.25694 0.25976 0.26507 0.26645 0.27284 0.27500 0.28092 0.28633 0.28938 0.29288 0.30245 0.30652 0.31478 0.32493 0.33001 0.33297 0.33496 0.34075 0.34491 0.34828 0.35513 0.35665 0.36487 0.36691 0.36960 0.37267 0.37610 0.38041 0.38999 0.39071 0.39684 0.40539 0.40775 0.40969 0.41388 0.41655 0.42110 0.42834 0.43307 0.43864 0.44022 0.44898 0.45562 0.45942 0.46732 0.47357 0.49031 0.49500 0.49851 0.50694 0.51573 0.52101 0.52950 0.53486 0.55843 0.56400 0.57010 0.57335 0.59515 0.60282 0.61646 0.62450 0.62866 0.63179 0.63309 0.65703 0.65865 0.67137 0.68334 0.71061 0.71817 0.73280 0.74711 0.76251 0.76551 0.80055 0.81474 0.82575 0.85356 0.86464 0.87625 0.88065 0.89487 0.90168 0.91349 0.91573 0.92041 0.92853 0.93121 0.95681 0.95854 0.97170 0.98655 0.99234 1.01017 1.02082 1.03298 1.03587 1.04082 1.05712 1.06478 1.07891 1.08393 1.09784 1.11298 1.12780 1.13484 1.14349 1.15029 1.15686 1.17525 1.19780 1.21704 1.22606 1.22851 1.25266 1.26164 1.28464 1.30391 1.31439 1.32799 1.33919 1.38211 1.41320 1.43498 1.49114 1.51469 1.55032 1.58344 1.68203 1.79313 22.32287 22.33882 22.38631 22.51117 22.53798 22.55624 22.55950 22.56127 22.60391 22.60908 22.61783 22.63493 22.65308 22.66559 22.67702 22.68651 22.69009 22.69367 22.71078 22.77991 22.78386 31.55791 41.53720 41.56722 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 O O N 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 H H H H -0.290965 -0.248604 -0.059924 0.252864 -0.542193 -0.501886 -0.386930 -0.384004 0.443146 -0.348324 -0.579090 -0.371077 -0.387047 0.312234 0.499729 -0.253316 -0.247090 -0.240114 -0.765596 -0.413625 -0.413448 -0.228694 -0.228215 -0.243723 0.253958 0.228164 0.231088 0.210826 0.208654 0.201281 0.197903 0.212632 0.195343 0.221555 0.212656 0.223017 0.238002 0.239144 0.225495 0.224780 0.228913 0.246875 0.245362 0.242719 0.231118 0.232973 0.223227 0.223216 0.226990 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.290965 -0.248604 -0.059924 0.252864 -0.060071 -0.059973 0.023005 0.026531 0.443146 0.068573 -0.143416 -0.133075 -0.147903 0.312234 0.499729 -0.027821 -0.022310 -0.011201 -0.030639 -0.182507 -0.180475 -0.005467 -0.004999 -0.016733 0.00000 7.25546967e-02 2.11933467e-01 6.62994103e-01 2.81553007e+02 2.56873902e+00 2.16033216e+02 -9.31778311e-01 -2.24123736e+01 1.97208173e+02 -15.7296 -7.4575 -0.0007 -0.0004 0.0006 2.7042 16.4427 21.9779 30.8321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8470 21.8602 29.7867 39.5654 57.3829 61.5021 64.7917 75.6488 82.3821 111.6913 118.9214 155.3490 175.6531 210.4073 233.0437 251.7193 271.0869 298.6296 313.4102 322.0300 344.2216 358.7458 379.7041 403.2521 403.8350 432.9776 470.7982 479.8653 507.0563 516.9685 540.6822 556.5178 575.7495 608.4064 616.7442 618.3524 673.0887 696.6105 702.3592 705.3207 748.6926 764.6938 767.3550 791.6590 817.3869 825.1265 829.3617 848.8700 853.3423 880.0764 913.2088 917.1445 933.7878 947.6089 974.7058 975.1565 989.9644 991.3969 992.2465 992.5692 995.1688 1000.2707 1013.4920 1024.2301 1026.2052 1027.4334 1037.4223 1040.0811 1049.4697 1084.5391 1087.4665 1099.1397 1121.2594 1132.1878 1162.2348 1171.9078 1173.6269 1180.5075 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