Gaussian 09 GINC-KIMIK2073 CBGUSER 000066268 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.28359999999975 0 1 AuxInfo=1/0/N:28,20,21,16,18,17,19,26,27,12,14,13,15,24,6,7,8,9,22,25,10,11,23,5,3,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2/rA:54NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s1;s2s6;s2s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4s22;s23;s4;s24;s25s26;s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13187.inp" -scrdir="/scratch/" chk=000066268.chk nprocshared=4 mem=3GB #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 000066268 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 25 26 26 27 28 28 28 5 6 7 3 8 9 22 23 25 10 11 29 8 30 31 9 32 33 34 35 36 37 12 14 13 15 16 38 17 39 18 40 19 41 20 42 21 43 20 44 21 45 46 47 23 48 24 26 49 27 28 27 50 51 52 53 54 1.4618 1.467 1.4671 1.3494 1.4645 1.4658 1.294 1.3427 1.352 1.5216 1.5216 1.1026 1.531 1.0931 1.0995 1.5313 1.0982 1.0941 1.0972 1.0981 1.0985 1.0968 1.3802 1.3801 1.3802 1.3801 1.3949 1.0858 1.3948 1.0858 1.3949 1.0858 1.3949 1.0833 1.3947 1.0861 1.3948 1.0861 1.395 1.0861 1.395 1.0861 1.086 1.086 1.4742 1.1073 1.3748 1.3905 1.0842 1.3857 1.4924 1.3904 1.0859 1.0847 1.0946 1.0946 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 5 5 6 3 3 8 2 23 1 1 1 10 10 11 1 1 1 8 8 30 1 1 1 9 9 32 2 2 2 6 6 34 2 2 2 7 7 36 5 5 12 5 5 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 3 3 23 4 4 22 23 23 26 4 4 27 24 24 27 25 25 26 25 25 25 52 52 53 1 1 1 2 2 2 3 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 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 6 7 7 8 9 9 22 25 10 11 29 11 29 29 8 30 31 30 31 31 9 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 12 14 14 13 15 15 16 38 38 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 20 44 44 21 45 45 18 46 46 19 47 47 23 48 48 22 24 24 26 49 49 27 28 28 27 50 50 26 51 51 52 53 54 53 54 54 110.7644 110.7667 110.2004 115.0809 116.2892 111.5298 112.8181 115.5363 112.408 112.3839 107.5165 111.8588 105.5559 106.603 110.8957 113.7901 110.4062 106.3441 108.8361 106.3211 110.9589 111.5043 111.9113 109.183 104.2623 108.7402 111.872 109.4047 110.081 108.3861 109.9596 106.9989 111.8374 109.6851 110.656 109.8546 107.978 106.6851 118.9105 118.9275 122.162 118.9158 118.9271 122.1571 118.9196 121.6106 119.4698 118.9241 121.9427 119.1271 118.9155 123.0803 117.9797 118.9184 123.6192 117.4447 119.9991 120.0043 119.9966 120.0004 120.007 119.9924 120.0004 120.0206 119.9776 119.9991 120.0414 119.9587 120.0035 120.0046 119.9918 120.0009 119.9974 120.0017 121.9676 121.9515 116.0756 114.8603 125.6535 119.4861 117.1279 122.4896 120.3825 124.0379 116.6126 119.3494 119.7405 120.138 120.1215 117.9038 121.6825 120.4137 110.3552 110.3475 111.0518 109.1007 107.9507 107.9566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D142 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 25 25 23 23 1 1 11 11 29 29 1 1 10 10 29 29 1 1 1 30 30 30 31 31 31 1 1 1 32 32 32 33 33 33 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 10 10 38 38 11 11 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 3 3 48 48 4 4 22 22 23 23 49 49 4 4 28 28 4 4 4 27 27 27 24 24 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 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 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 3 8 8 8 8 8 8 9 9 9 9 9 9 22 22 23 23 25 25 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 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 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 27 27 27 10 11 29 10 11 29 8 30 31 8 30 31 9 32 33 9 32 33 22 22 6 34 35 6 34 35 7 36 37 7 36 37 23 48 22 24 27 28 12 14 12 14 12 14 13 15 13 15 13 15 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 16 38 16 38 18 40 18 40 17 39 17 39 19 41 19 41 20 42 20 42 21 43 21 43 20 44 20 44 21 45 21 45 18 46 18 46 19 47 19 47 16 46 16 46 17 47 17 47 4 24 4 24 26 49 26 49 27 50 27 50 26 51 26 51 52 53 54 52 53 54 25 51 25 51 -59.9974 172.7476 55.745 177.4057 50.1508 -66.8519 179.6196 59.7854 -59.666 -57.4547 -177.289 63.2597 -179.6631 58.3916 -63.6596 57.4127 -64.5326 173.4162 -149.9995 76.9112 171.5257 51.4095 -65.8999 -53.2124 -173.3286 69.3621 -172.2038 65.6579 -51.7778 53.116 -69.0223 173.542 179.8131 0.6786 -179.8991 -0.0274 0.0179 179.9529 150.0279 -30.0045 -82.438 97.5296 33.1092 -146.9232 -89.9726 89.9991 142.4803 -37.5481 27.5738 -152.4546 55.6692 176.3794 -66.9744 179.8585 -59.4314 57.2149 -65.9703 54.7399 171.3861 -55.5112 66.5299 -177.4873 67.7792 -170.1798 -54.197 -176.154 -54.113 61.8698 179.9898 0.0787 0.0233 -179.8878 -179.9842 -1.8186 -0.0177 178.1479 179.9904 -0.9181 0.0197 179.1112 -179.983 -1.5517 -0.0124 178.4189 -0.0199 -179.9484 179.8932 -0.0353 -0.0112 179.8183 -179.1287 0.7009 0.0086 179.5851 -178.2509 1.3256 -0.0034 179.6689 -178.5315 1.1408 0.0116 -179.8906 179.9401 0.0379 -0.0041 -179.9484 -179.8336 0.2221 -0.0059 179.8963 -179.5825 0.3197 0.0115 179.9558 -179.6611 0.2832 -0.2616 179.8582 178.9207 -0.9594 0.0221 -179.9661 179.8883 -0.0999 -0.006 -179.9984 179.9824 -0.0099 -0.0042 179.9767 -179.9375 0.0434 119.8133 -119.5334 0.1411 -60.2484 60.4049 -179.9207 -0.002 -179.9832 179.9904 0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 324 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 18639 LenP2D= 56518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.26D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00343 0.00586 0.00699 0.00788 0.00876 0.01098 0.01197 0.01414 0.01669 0.01744 0.01794 0.01955 0.02152 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02190 0.02197 0.02203 0.02217 0.02235 0.02241 0.02248 0.02257 0.02264 0.02282 0.02306 0.02311 0.02318 0.02343 0.02413 0.02576 0.02810 0.02870 0.03992 0.04263 0.04588 0.04853 0.05419 0.05448 0.05680 0.06118 0.06138 0.06609 0.06787 0.07288 0.07446 0.08119 0.08959 0.09046 0.09142 0.09149 0.09264 0.10182 0.12674 0.14989 0.15496 0.15879 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16006 0.16017 0.16030 0.16037 0.16136 0.16584 0.17596 0.20636 0.21634 0.21870 0.21990 0.22003 0.22013 0.22053 0.22142 0.22151 0.23277 0.23500 0.23615 0.24235 0.24950 0.24985 0.25331 0.25591 0.25902 0.28124 0.29244 0.30570 0.30811 0.31118 0.32789 0.33285 0.33428 0.33683 0.33820 0.33852 0.33884 0.33994 0.34100 0.34187 0.34252 0.34285 0.34303 0.34409 0.34912 0.35171 0.35263 0.35265 0.35268 0.35272 0.35275 0.35286 0.35301 0.35311 0.35313 0.35419 0.35483 0.35645 0.35722 0.35858 0.36796 0.38195 0.42385 0.42445 0.43006 0.43277 0.43467 0.44297 0.44985 0.46442 0.46478 0.46580 0.47020 0.47537 0.48108 0.48738 0.48945 0.49283 0.50482 0.54372 0.55972 0.56890 0.74470 RFO step: Lambda=-3.78056145D-08. 1 2 0.00091949 0.00000045 0.00000038 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 D142 2.82803 2.81524 2.80706 2.58510 2.79006 2.79663 2.50288 2.60422 2.57768 2.90730 2.90668 2.11934 2.89821 2.08255 2.11451 2.91040 2.11589 2.08324 2.08218 2.10161 2.10358 2.08825 2.67479 2.67949 2.67468 2.68044 2.67120 2.07387 2.67240 2.07379 2.66739 2.07048 2.66648 2.07001 2.67120 2.07094 2.67032 2.07092 2.67424 2.07129 2.67526 2.07128 2.07073 2.07074 2.77720 2.08714 2.69435 2.66369 2.07111 2.69086 2.86682 2.66753 2.07049 2.06949 2.09079 2.09060 2.08012 1.96194 1.96452 1.89299 1.98511 2.17396 2.02390 2.12280 2.07333 1.94243 1.94506 1.92187 1.91234 1.87122 1.86800 1.92060 1.91019 1.93473 1.90050 1.91202 1.88514 1.94106 1.93667 1.90966 1.89808 1.89535 1.88161 1.93621 1.86956 1.92129 1.94381 1.90201 1.89036 1.93109 1.92666 1.90691 1.92116 1.88861 1.88844 2.08883 2.11870 2.07465 2.09422 2.11413 2.07419 2.10777 2.08577 2.08964 2.10802 2.08567 2.08950 2.10347 2.07523 2.10429 2.10373 2.07899 2.10039 2.09526 2.09254 2.09538 2.09509 2.09242 2.09567 2.09950 2.09049 2.09320 2.09959 2.09075 2.09284 2.08568 2.09845 2.09904 2.08573 2.09855 2.09891 2.11977 2.15981 2.00361 2.09251 2.12330 2.06737 2.08008 2.09450 2.10861 2.13729 2.03489 2.11100 2.07931 2.10050 2.10337 2.07306 2.09571 2.11442 1.94182 1.94280 1.90778 1.87169 1.89888 1.89978 -1.03464 3.10815 1.03793 3.10469 0.96429 -1.10593 3.00792 0.92011 -1.15746 -1.09169 3.10370 1.02612 -3.02446 1.14343 -0.93064 1.07667 -1.03863 -3.11270 2.83653 0.18225 2.73188 0.60708 -1.44463 -0.85299 -2.97780 1.25368 -2.81327 1.33894 -0.73571 0.82527 -1.30571 2.90282 3.08833 -0.05277 3.13826 -0.00128 0.00194 -3.13898 2.49013 -0.69999 -1.63393 1.45914 0.38746 -2.80266 -2.33959 0.84090 1.78602 -1.31668 -0.23742 2.94307 0.97006 3.05081 -1.14798 3.06374 -1.13869 0.94571 -1.16127 0.91948 3.00388 -0.92786 1.20633 -3.01645 1.20988 -2.93911 -0.87871 -3.03015 -0.89595 1.16445 3.08748 -0.05104 -0.00682 3.13785 -3.09170 0.07053 0.00176 -3.11920 -3.09767 0.04479 0.00592 -3.13481 3.10317 -0.05241 0.00004 3.12764 0.00500 -3.14124 -3.13968 -0.00273 -0.00565 3.14023 3.13507 -0.00223 0.00513 -3.13684 3.12574 -0.01623 -0.00626 3.13976 -3.13370 0.01233 0.00195 3.13890 -3.13499 0.00196 -0.00062 -3.14052 3.13667 -0.00323 -0.00697 3.13926 3.13500 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0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00033 0.00027 0.00033 0.00043 0.00037 0.00043 0.00013 0.00011 0.00016 0.00001 -0.00002 0.00003 -0.00020 -0.00031 -0.00025 -0.00012 -0.00023 -0.00017 0.00030 0.00041 0.00070 0.00081 0.00083 0.00050 0.00061 0.00063 -0.00074 -0.00085 -0.00077 -0.00055 -0.00066 -0.00057 -0.00045 0.00014 -0.00033 0.00016 0.00004 -0.00020 -0.00061 -0.00056 -0.00058 -0.00053 -0.00063 -0.00058 -0.00122 -0.00108 -0.00126 -0.00112 -0.00123 -0.00109 -0.00020 -0.00017 -0.00035 -0.00013 -0.00011 -0.00028 -0.00020 -0.00017 -0.00035 0.00037 0.00048 0.00030 0.00038 0.00049 0.00032 0.00036 0.00048 0.00030 0.00003 0.00000 -0.00003 -0.00005 -0.00003 0.00001 0.00002 0.00006 0.00012 0.00007 -0.00001 -0.00006 -0.00012 -0.00020 0.00002 -0.00007 0.00001 0.00003 0.00004 0.00006 0.00000 0.00003 0.00005 0.00009 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00007 0.00008 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00018 -0.00028 -0.00036 -0.00083 -0.00023 -0.00025 0.00024 0.00022 0.00010 0.00010 0.00012 0.00013 -0.00016 -0.00012 0.00009 0.00013 -0.00044 -0.00045 -0.00038 -0.00068 -0.00069 -0.00062 0.00008 0.00004 0.00008 0.00004 2.82801 2.81523 2.80710 2.58531 2.78996 2.79650 2.50292 2.60424 2.57766 2.90722 2.90671 2.11934 2.89821 2.08255 2.11451 2.91037 2.11588 2.08325 2.08219 2.10158 2.10359 2.08826 2.67481 2.67948 2.67470 2.68041 2.67117 2.07387 2.67237 2.07379 2.66738 2.07047 2.66648 2.07002 2.67119 2.07094 2.67033 2.07091 2.67423 2.07128 2.67524 2.07127 2.07072 2.07074 2.77718 2.08711 2.69437 2.66367 2.07111 2.69085 2.86683 2.66752 2.07049 2.06948 2.09078 2.09059 2.08011 1.96194 1.96443 1.89296 1.98500 2.17379 2.02411 2.12277 2.07333 1.94244 1.94505 1.92189 1.91238 1.87120 1.86795 1.92068 1.91022 1.93470 1.90046 1.91202 1.88510 1.94113 1.93659 1.90967 1.89817 1.89527 1.88159 1.93627 1.86963 1.92137 1.94365 1.90204 1.89028 1.93124 1.92667 1.90694 1.92116 1.88850 1.88835 2.08882 2.11875 2.07462 2.09420 2.11415 2.07419 2.10780 2.08574 2.08964 2.10802 2.08567 2.08949 2.10349 2.07528 2.10423 2.10372 2.07896 2.10041 2.09525 2.09254 2.09539 2.09509 2.09241 2.09568 2.09951 2.09047 2.09321 2.09959 2.09073 2.09285 2.08567 2.09847 2.09904 2.08572 2.09855 2.09891 2.11972 2.15984 2.00363 2.09250 2.12328 2.06740 2.08009 2.09446 2.10864 2.13731 2.03488 2.11100 2.07932 2.10050 2.10337 2.07304 2.09570 2.11444 1.94178 1.94284 1.90776 1.87167 1.89886 1.89982 -1.03431 3.10842 1.03826 3.10512 0.96466 -1.10550 3.00805 0.92022 -1.15730 -1.09168 3.10368 1.02615 -3.02465 1.14312 -0.93088 1.07655 -1.03887 -3.11287 2.83683 0.18266 2.73259 0.60789 -1.44381 -0.85249 -2.97719 1.25430 -2.81401 1.33809 -0.73648 0.82472 -1.30637 2.90225 3.08787 -0.05263 3.13793 -0.00113 0.00198 -3.13918 2.48952 -0.70054 -1.63451 1.45861 0.38683 -2.80324 -2.34080 0.83982 1.78476 -1.31780 -0.23865 2.94197 0.96986 3.05064 -1.14833 3.06361 -1.13879 0.94542 -1.16147 0.91931 3.00353 -0.92749 1.20681 -3.01614 1.21026 -2.93862 -0.87839 -3.02979 -0.89548 1.16475 3.08750 -0.05104 -0.00685 3.13780 -3.09173 0.07054 0.00178 -3.11914 -3.09755 0.04486 0.00591 -3.13487 3.10306 -0.05261 0.00005 3.12757 0.00501 -3.14121 -3.13964 -0.00268 -0.00566 3.14027 3.13512 -0.00214 0.00514 -3.13683 3.12571 -0.01626 -0.00628 3.13976 -3.13362 0.01241 0.00196 3.13890 -3.13500 0.00194 -0.00061 -3.14050 3.13664 -0.00324 -0.00700 3.13925 3.13497 -0.00196 0.00654 -3.13676 -3.13951 0.00038 -0.00437 3.13477 3.13623 -0.00782 -0.00032 -3.14094 -3.13941 0.00315 0.00092 -3.14010 3.14154 0.00052 -0.00137 3.13916 3.13977 -0.00289 2.08496 -2.11173 -0.01246 -1.05621 1.03029 3.12956 -0.00012 -3.14064 3.14089 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000008 0.004699 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.407250e-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 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 25 26 26 27 28 28 28 5 6 7 3 8 9 22 23 25 10 11 29 8 30 31 9 32 33 34 35 36 37 12 14 13 15 16 38 17 39 18 40 19 41 20 42 21 43 20 44 21 45 46 47 23 48 24 26 49 27 28 27 50 51 52 53 54 1.4965 1.4898 1.4854 1.368 1.4764 1.4799 1.3245 1.3781 1.3641 1.5385 1.5381 1.1215 1.5337 1.102 1.1189 1.5401 1.1197 1.1024 1.1018 1.1121 1.1132 1.1051 1.4154 1.4179 1.4154 1.4184 1.4135 1.0974 1.4142 1.0974 1.4115 1.0957 1.411 1.0954 1.4135 1.0959 1.4131 1.0959 1.4151 1.0961 1.4157 1.0961 1.0958 1.0958 1.4696 1.1045 1.4258 1.4096 1.096 1.4239 1.5171 1.4116 1.0957 1.0951 1.1064 1.1063 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 5 5 6 3 3 8 2 23 1 1 1 10 10 11 1 1 1 8 8 30 1 1 1 9 9 32 2 2 2 6 6 34 2 2 2 7 7 36 5 5 12 5 5 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 3 3 23 4 4 22 23 23 26 4 4 27 24 24 27 25 25 26 25 25 25 52 52 53 1 1 1 2 2 2 3 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 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 6 7 7 8 9 9 22 25 10 11 29 11 29 29 8 30 31 30 31 31 9 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 12 14 14 13 15 15 16 38 38 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 20 44 44 21 45 45 18 46 46 19 47 47 23 48 48 22 24 24 26 49 49 27 28 28 27 50 50 26 51 51 52 53 54 53 54 54 112.411 112.5586 108.4602 113.7385 124.5587 115.9611 121.6272 118.793 111.293 111.444 110.1148 109.5688 107.2132 107.0285 110.0425 109.4459 110.8521 108.8906 109.5507 108.0106 111.2146 110.9628 109.4154 108.7517 108.5954 107.8084 110.9369 107.1178 110.0819 111.3719 108.977 108.3099 110.6433 110.3894 109.2578 110.0744 108.2094 108.1997 119.6811 121.3928 118.8689 119.9901 121.1308 118.8425 120.7666 119.5058 119.7274 120.7805 119.5002 119.7193 120.5201 118.9022 120.567 120.5346 119.1173 120.3432 120.0493 119.8939 120.0563 120.0396 119.8867 120.0732 120.2924 119.7764 119.9313 120.2974 119.791 119.9111 119.5008 120.2323 120.2664 119.5035 120.2379 120.2586 121.4536 123.748 114.7984 119.8918 121.6563 118.4518 119.1797 120.006 120.8142 122.4578 116.5908 120.9514 119.1357 120.3498 120.5145 118.7774 120.0754 121.1472 111.258 111.3143 109.3075 107.2397 108.798 108.8496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D141 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 25 25 23 23 1 1 11 11 29 29 1 1 10 10 29 29 1 1 1 30 30 30 31 31 31 1 1 1 32 32 32 33 33 33 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 10 10 38 38 11 11 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 3 3 48 48 4 4 22 22 23 23 49 49 4 4 28 28 4 4 4 27 27 27 24 24 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 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 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 3 8 8 8 8 8 8 9 9 9 9 9 9 22 22 23 23 25 25 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 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 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 27 27 10 11 29 10 11 29 8 30 31 8 30 31 9 32 33 9 32 33 22 22 6 34 35 6 34 35 7 36 37 7 36 37 23 48 22 24 27 28 12 14 12 14 12 14 13 15 13 15 13 15 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 16 38 16 38 18 40 18 40 17 39 17 39 19 41 19 41 20 42 20 42 21 43 21 43 20 44 20 44 21 45 21 45 18 46 18 46 19 47 19 47 16 46 16 46 17 47 17 47 4 24 4 24 26 49 26 49 27 50 27 50 26 51 26 51 52 53 54 52 53 54 25 51 25 -59.2804 178.0838 59.4691 177.8856 55.2498 -63.3649 172.3411 52.7187 -66.3174 -62.549 177.8286 58.7925 -173.2886 65.5137 -53.3215 61.6885 -59.5092 -178.3445 162.5214 10.4422 156.5254 34.783 -82.7714 -48.8728 -170.6152 71.8304 -161.1883 76.7159 -42.1533 47.2844 -74.8114 166.3194 176.9481 -3.0235 179.8089 -0.0735 0.1112 -179.85 142.674 -40.1062 -93.6173 83.6026 22.1999 -160.5803 -134.0485 48.1798 102.3314 -75.4403 -13.603 168.6253 55.5801 174.7985 -65.7746 175.5397 -65.242 54.185 -66.5359 52.6825 172.1094 -53.1625 69.1178 -172.8297 69.3212 -168.3986 -50.3461 -173.6146 -51.3344 66.7181 176.8995 -2.9242 -0.3906 179.7858 -177.1411 4.0413 0.1007 -178.7168 -177.4835 2.5663 0.339 -179.6112 177.7988 -3.0028 0.002 179.2005 0.2863 -179.9798 -179.8904 -0.1566 -0.3239 179.9221 179.6261 -0.1278 0.294 -179.7279 179.0917 -0.9301 -0.3589 179.8951 -179.5475 0.7065 0.1115 179.8458 -179.6218 0.1124 -0.0354 -179.9387 179.7181 -0.1852 -0.3996 179.8662 179.6223 -0.1119 0.3743 -179.7225 -179.88 0.0232 -0.2606 179.6255 179.7134 -0.4005 -0.0048 -179.9484 -179.8888 0.1676 0.0467 -179.9202 179.9899 0.0229 -0.0693 179.8677 179.8903 -0.1727 119.4845 -120.9678 -0.6917 -60.4774 59.0703 179.3464 -0.0119 -179.9482 179.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.28359999999975 AuxInfo=1/0/N:28,20,21,16,18,17,19,26,27,12,14,13,15,24,6,7,8,9,22,25,10,11,23,5,3,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2/rA:54NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s1;s2s6;s2s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4s22;s23;s4;s24;s25s26;s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3436596 0.0668669 0.0593392 -9.93137 -9.92598 -9.92023 -9.91704 -9.91466 -9.91426 -9.91223 -9.91007 -9.90547 -9.90445 -9.90272 -9.90179 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.0342 2.1670 1.5973 2.6923 -143.6177 -154.2120 -159.0904 9.3767 4.7741 4.8125 8.6890 -1.9053 -6.7837 9.3767 4.7741 4.8125 223.5082 19.3348 -1.5726 -38.5442 18.3729 9.7988 -21.8111 5.5449 -1.3361 22.3633 -17360.3396 -3298.1115 -898.0194 351.1716 44.3451 -29.2157 34.8322 38.6991 -12.9011 -3582.9027 -3293.0625 -703.0638 43.5787 103.3137 24.7641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.28359999999975 AuxInfo=1/0/N:28,20,21,16,18,17,19,26,27,12,14,13,15,24,6,7,8,9,22,25,10,11,23,5,3,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2/rA:54NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s1;s2s6;s2s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4s22;s23;s4;s24;s25s26;s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3359992 0.0643688 0.0565317 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= 306 306 306 306 306 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 18426 LenP2D= 55654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.43D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1147.09592065878 -1147.24276473021 -0.146844071437 -1147.47324214943 -0.230477419217 -1147.46496763246 0.008274516969 -1147.48923080882 -0.024263176357 -1147.49349277185 -0.004261963028 -1147.49364655624 -0.000153784394 -1147.49368115460 -0.000034598355 -1147.49370954328 -0.000028388682 -1147.49372096686 -0.000011423580 -1147.49371226279 0.000008704065 -1147.49372286885 -0.000010606051 -1147.49372328733 -0.000000418489 -1147.49372330113 -0.000000013799 -1147.49372330148 -0.000000000348 -1147.49372330155 -0.000000000072 -1147.49372330157 -0.000000000015 -1147.49372330 17 1.143726308745e+03 -7.433004916041e+03 2.759320086560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 402653184 MDV= 402427067 LenX= 402427067 LenY= 402316402 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34382788e-02 8.52567831e-01 6.28432404e-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 50 51 52 53 54 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 -0.000840502 -0.000918994 -0.013537940 -0.059073459 0.005187768 0.020172780 0.033419797 -0.029424714 -0.005961814 0.016030464 -0.009795259 -0.013183002 -0.011318944 -0.001955160 0.007567744 0.018108198 -0.001684385 -0.002829244 0.017515026 -0.001828006 -0.016054173 0.002376087 -0.006104365 -0.004286456 -0.003405301 0.009314022 0.006937127 0.028458241 0.030506032 0.002564637 0.014332771 -0.037313616 0.010272776 -0.013539851 -0.005308223 0.011316051 -0.003729735 0.018918860 0.009856171 -0.003714999 -0.016419575 -0.021660030 -0.011337248 0.006514241 -0.021489158 -0.010379770 -0.001778330 0.008866591 0.001584922 0.011756731 0.007415638 0.000061555 -0.007287121 -0.009188149 -0.005884388 0.001771895 -0.010206080 -0.008204876 -0.011790082 -0.002416449 -0.006002925 0.011713824 -0.004773616 0.026903436 0.023652785 0.007718951 -0.057884683 -0.006894253 -0.002205227 0.014814974 0.017640562 0.015263208 -0.005080202 -0.023222655 -0.019588294 0.013574926 0.013165787 0.011511496 0.014420709 0.011253502 0.008895555 -0.001519594 -0.007201126 -0.006646838 0.000072262 0.003421113 0.014468924 -0.007957932 -0.000816551 -0.003995102 0.001529023 0.002441000 0.013583677 0.001106109 0.003297808 0.012802675 -0.008344201 0.001899903 -0.000379219 0.004386682 -0.001493289 0.002321928 -0.002754307 -0.003641939 -0.010639878 -0.003129989 -0.001978169 -0.011035103 0.004041585 0.002663290 0.002404839 0.001152493 0.005469663 0.004902939 0.003847094 -0.002909550 0.005336407 0.007381237 0.006210739 0.001138959 0.001360114 -0.009138549 0.001568396 -0.005078622 -0.001734117 0.004298158 0.000647793 0.006035640 0.003251070 0.000814901 -0.004260464 -0.005409847 -0.003909334 0.000209219 -0.005553006 -0.004071447 -0.005607718 -0.000743497 -0.003090849 0.005871762 -0.001999761 -0.001470761 -0.000077645 -0.000181684 -0.005253845 0.003405848 0.003819248 0.004241459 0.004256198 0.003498102 0.005899697 -0.001664893 -0.002720646 0.006191139 0.001176359 -0.005254969 0.006865228 -0.004470050 0.000675501 -0.004160155 -0.001035754 -0.000490364 0.059073459 0.012192103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1147.54431086608 -1147.54431184143 -0.000000975341 -1147.54433590373 -0.000024062309 -1147.54433349651 0.000002407226 -1147.54433637551 -0.000002879007 -1147.54434264077 -0.000006265253 -1147.54434331461 -0.000000673841 -1147.54434332651 -0.000000011907 -1147.54434332696 -0.000000000449 -1147.54434332716 -0.000000000193 -1147.54434332717 -0.000000000013 -1147.54434333 11 1.141651795090e+03 -7.343820935403e+03 2.715840406757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 402653184 MDV= 402427067 LenX= 402427067 LenY= 402316402 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. Fock matrices will be formed incrementally for 20 cycles. 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 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0.012661 0.073907 0.078158 0.081025 0.084882 0.091414 0.093616 0.097032 0.102422 0.104076 0.110150 0.113104 0.118047 0.119594 0.125396 0.129134 0.130258 0.131115 0.135457 0.135686 0.137348 0.138690 0.143468 0.151325 0.153915 0.159118 0.161249 0.165817 0.168068 0.176862 0.179119 0.184363 0.185886 0.191409 0.192371 0.199901 0.204212 0.204543 0.206536 0.213132 0.215544 0.217559 0.222165 0.226835 0.233140 0.237196 0.244096 0.253908 0.262759 0.263995 0.266561 0.270613 0.273746 0.278161 0.281730 0.285656 0.288038 0.291404 0.296706 0.299163 0.305751 0.309242 0.315974 0.321074 0.323824 0.327043 0.337087 0.341606 0.344468 0.347504 0.350413 0.355001 0.355874 0.356893 0.364054 0.365098 0.367472 0.368365 0.374043 0.378567 0.382827 0.386098 0.390347 0.393270 0.397173 0.399548 0.401215 0.406824 0.408626 0.413929 0.417341 0.421143 0.423905 0.427049 0.430024 0.435804 0.445964 0.450759 0.456389 0.466493 0.473630 0.478534 0.479918 0.492274 0.497693 0.500935 0.505610 0.524810 0.526023 0.527663 0.546365 0.558605 0.566842 0.574987 0.582000 0.587892 0.595310 0.604481 0.607618 0.612930 0.618410 0.620054 0.623777 0.626005 0.636790 0.643133 0.654746 0.666641 0.669990 0.683984 0.693073 0.704764 0.710126 0.718016 0.723265 0.757881 0.782497 0.786210 0.793470 0.808157 0.819704 0.846052 0.850549 0.861093 0.884777 0.892559 0.905515 0.911597 0.912799 0.915766 0.920860 0.930633 0.937562 0.946018 0.957650 0.967220 0.978261 0.980226 0.985930 1.007480 1.021076 1.028788 1.031810 1.036696 1.055011 1.072117 1.078118 1.082698 1.097830 1.103291 1.115490 1.122947 1.131968 1.141843 1.152678 1.159365 1.164956 1.187791 1.196582 1.207138 1.226434 1.226722 1.237348 1.256491 1.262309 1.297258 1.301698 1.319060 1.331859 1.377353 1.379916 1.387632 1.453495 1.473284 1.492873 1.523889 1.545048 1.579489 1.652520 22.301347 22.335278 22.389287 22.495038 22.513614 22.536235 22.539726 22.553062 22.558856 22.568306 22.581955 22.613072 22.630997 22.637660 22.655389 22.658505 22.677704 22.687753 22.689814 22.695027 22.699830 22.757273 22.768093 22.797797 31.440639 31.557201 31.563924 31.577123 22.047769 22.046588 22.048690 22.045611 15.957342 15.957060 15.955112 15.956683 15.956832 15.956984 15.956706 15.954498 15.954562 15.953807 15.955953 15.955743 15.955521 15.956278 15.954799 15.955743 15.955487 15.956300 15.954745 15.954207 15.954210 15.954479 15.954851 15.955528 1.970807 1.701539 1.806120 1.530420 1.492704 1.818788 1.679729 1.573881 1.477017 1.659244 1.596179 1.619372 1.631012 1.629243 1.542362 1.596209 1.522709 1.607056 1.398377 1.486811 1.513906 1.523738 1.605161 1.416479 1.319054 1.284903 1.000968 1.126805 1.127285 1.309741 1.360794 1.236329 1.211504 1.152561 1.439392 1.347467 1.392370 1.315671 1.352812 1.282661 1.175185 1.202203 0.974277 1.269686 1.302568 1.251847 1.283136 1.288965 1.077759 1.214009 1.183696 1.238402 1.212855 1.251820 1.260113 1.464958 1.366265 1.375880 1.392026 1.363330 1.509985 1.302961 1.197833 1.117987 1.276692 1.153590 1.310849 1.826526 1.663428 1.917766 1.618032 1.729999 1.414025 1.331024 1.549161 1.416149 1.481436 1.633951 1.813233 1.299902 1.328098 1.181979 1.245974 1.504032 1.419372 1.582746 1.670693 1.247180 1.107939 1.399926 1.215215 1.268200 1.316106 1.225729 1.153688 1.159561 1.301677 1.217056 1.277672 1.197237 1.490890 1.539358 1.324408 1.334025 1.218920 1.186345 1.296734 1.644660 1.446328 1.304588 1.315250 1.403931 1.406588 1.241704 1.208115 1.505858 1.261764 1.354879 1.382317 1.467115 1.169557 1.396328 1.280824 1.376274 1.437108 1.401936 1.310683 1.260594 1.447567 1.337761 1.370272 1.419585 1.692577 1.393394 1.387742 1.477312 1.405623 1.544058 1.578052 1.562025 1.589585 1.486292 1.686953 1.716305 1.646269 1.850973 1.916473 1.631145 1.817710 1.904273 1.755469 1.667738 1.773134 1.397525 1.908981 2.128033 1.855664 1.813467 1.669915 1.889951 1.952644 1.958956 1.726864 2.049187 1.881348 1.906180 1.989889 1.956000 1.789512 2.010470 1.787041 1.651825 2.310059 2.249285 2.359739 2.036292 2.226746 2.114397 2.128379 1.993775 1.993330 2.012051 2.037236 2.029987 2.307510 2.040989 2.378133 1.972354 1.902061 1.628493 1.967398 2.264499 2.008081 2.215078 2.003021 2.850525 2.745160 2.777752 2.880983 2.958715 2.415618 2.267195 2.437177 2.005113 1.995889 2.119479 2.037316 2.396688 2.109242 2.284164 2.497139 2.702347 2.301188 2.374482 2.312758 2.197449 2.598616 2.418357 2.509659 2.684387 2.415495 2.802818 2.802477 2.872948 2.967747 2.967032 2.812649 2.854489 2.893086 2.927965 2.937916 2.820791 2.847064 2.902457 2.886376 2.887261 2.847519 2.838333 2.852255 2.965022 2.825182 2.917597 2.929351 2.551471 2.800186 2.861824 2.673347 2.652962 2.695366 2.675252 2.710591 2.677741 2.706109 2.701035 2.688095 2.591535 2.660694 2.792986 2.797582 2.930130 2.623443 2.919199 2.876829 2.866020 2.772564 2.884754 2.878993 2.834302 3.212704 3.429832 3.923270 2.974827 2.976200 3.004319 3.945132 3.986180 57.409072 57.411074 57.405032 57.415845 57.408805 57.407698 57.411181 57.405704 57.407760 57.407154 57.409963 57.378463 57.402820 57.394825 57.387118 57.392841 57.392667 57.391656 57.398119 57.394945 57.394783 57.383308 57.382792 57.386348 80.095194 80.064567 80.066860 80.053743 1.141651795090D+03 PT15165.300S 2017-05-30T11:43:02.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15936 0.83080 0.82937 0.78040 0.90552 0.91930 1.20523 0.07297 0.02820 0.34894 1.15922 0.83096 0.82986 0.72130 0.88324 0.95385 1.22376 0.01615 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0.75380 0.53522 0.81417 0.94419 0.88893 0.15977 0.13770 0.16222 1.17438 0.81409 0.75510 0.51608 0.86827 0.87096 0.88632 0.18497 0.06406 0.10545 1.17437 0.81409 0.75398 0.51797 0.81141 0.93418 0.88237 0.15157 0.14304 0.07591 1.17437 0.81407 0.75370 0.52344 0.85623 0.88008 0.89021 0.06578 0.13741 0.15933 1.17438 0.81406 0.75471 0.52182 0.81662 0.91809 0.89116 0.21395 -0.02616 0.17772 1.17438 0.81412 0.75469 0.52333 0.86556 0.88490 0.87697 0.14541 0.16895 0.04397 1.17438 0.81412 0.75516 0.52206 0.81631 0.93267 0.87710 0.18894 0.10918 0.05702 1.17438 0.81396 0.77093 0.51329 0.91294 0.85529 0.83434 0.08069 0.21870 0.22237 1.17432 0.81391 0.77326 0.32895 0.93262 0.84600 0.83709 -0.04912 0.09344 0.10645 1.17429 0.81406 0.75283 0.49547 0.93416 0.86715 0.86093 0.04608 0.19258 0.20822 1.17440 0.81400 0.77317 0.32767 0.88720 0.85026 0.83831 0.00321 0.08905 0.09188 1.17440 0.81410 0.75999 0.49108 0.93886 0.84735 0.83442 0.01954 0.15851 0.14938 1.17431 0.81408 0.75300 0.49780 0.94619 0.85903 0.84988 0.19858 0.10996 0.12695 1.17415 0.81427 0.72737 0.70777 0.94324 0.90821 0.90593 0.24479 0.18843 0.18295 0.52105 0.27933 0.51819 0.23229 0.51823 0.28227 0.51965 0.29662 0.51795 0.23964 0.51673 0.25774 0.51639 0.26946 0.51658 0.26133 0.51964 0.25920 0.52077 0.23078 0.52182 0.22575 0.51738 0.18157 0.52074 0.21217 0.52113 0.24920 0.52134 0.24755 0.52159 0.24582 0.52115 0.24837 0.52071 0.24738 0.52066 0.24669 0.51399 0.26898 0.51843 0.23638 0.52092 0.24011 0.51871 0.23277 0.51202 0.26311 0.51202 0.26271 0.50959 0.22926 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N N N C C C C C C C C C C C C C C C C C C C C C C 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 H -0.080092 -0.106512 0.066999 0.014247 -0.329690 -0.384719 -0.355567 -0.405830 -0.440283 0.446486 0.483618 -0.456263 -0.441323 -0.430909 -0.384251 -0.239674 -0.258899 -0.254623 -0.256349 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0.43580 0.44596 0.45076 0.45639 0.46649 0.47363 0.47853 0.47992 0.49227 0.49769 0.50094 0.50561 0.52481 0.52602 0.52766 0.54637 0.55860 0.56684 0.57499 0.58200 0.58789 0.59531 0.60448 0.60762 0.61293 0.61841 0.62005 0.62378 0.62601 0.63679 0.64313 0.65475 0.66664 0.66999 0.68398 0.69307 0.70476 0.71013 0.71802 0.72327 0.75788 0.78250 0.78621 0.79347 0.80816 0.81970 0.84605 0.85055 0.86109 0.88478 0.89256 0.90551 0.91160 0.91280 0.91577 0.92086 0.93063 0.93756 0.94602 0.95765 0.96722 0.97826 0.98023 0.98593 1.00748 1.02108 1.02879 1.03181 1.03670 1.05501 1.07212 1.07812 1.08270 1.09783 1.10329 1.11549 1.12295 1.13197 1.14184 1.15268 1.15936 1.16496 1.18779 1.19658 1.20714 1.22643 1.22672 1.23735 1.25649 1.26231 1.29726 1.30170 1.31906 1.33186 1.37735 1.37992 1.38763 1.45349 1.47328 1.49287 1.52389 1.54505 1.57949 1.65252 22.30135 22.33528 22.38929 22.49504 22.51361 22.53623 22.53973 22.55306 22.55886 22.56831 22.58195 22.61307 22.63100 22.63766 22.65539 22.65851 22.67770 22.68775 22.68981 22.69503 22.69983 22.75727 22.76809 22.79780 31.44064 31.55720 31.56392 31.57712 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.04304 -14.02160 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1356 2.2322 0.2304 3.0978 -156.2008 -152.9323 -159.0351 8.4805 -6.5488 -0.0594 -0.1447 3.1238 -2.9790 8.4805 -6.5488 -0.0594 146.5333 13.2471 16.1639 -33.2999 19.0427 14.4151 -57.5239 -1.9608 -10.9460 -8.2519 -18830.9801 -3630.0136 -757.4908 346.2274 -30.1299 192.5538 -20.7112 346.0993 -11.5245 -3499.6202 -3569.4281 -708.2682 -27.3957 139.2413 41.8528 0 -1147.5443433 5.854E-9 1.775E-5 -0.1076084,2.3224464,-2.214838,6.3050404,-4.8689014,-0.0441323 C01 [X(C24H26N4)] -0.8401939 0.8782169 0.0906417 @ -0.000012771 -0.000010230 -0.000011369 -0.000137200 0.000014608 0.000009186 0.000070444 -0.000023219 -0.000033774 0.000012826 -0.000011820 -0.000009686 -0.000017273 -0.000017305 0.000006953 -0.000003479 -0.000010814 0.000000198 0.000022875 0.000029017 0.000007726 0.000039256 0.000039390 0.000005251 0.000028823 -0.000052404 0.000012397 0.000026740 0.000018239 -0.000015099 -0.000000225 0.000008356 -0.000002500 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0.000000410 0.000000121 0.000002022 -0.000004250 0.000001112 -0.000008788 0.000002240 0.000001672 -0.000001475 -0.000003896 0.000001406 0.000002100 0.000001376 0.000001251 0.000000904 -0.000003486 0.000001999 0.000000414 0.000004190 -0.000000698 -0.000004416 -0.000001415 0.000002097 0.000000941 0.000004024 0.000001302 -0.000002628 -0.000002506 0.000004553 -0.000005028 0.000012210 -0.000005386 -0.000003714 -0.000007144 -0.000001113 -0.000001103 -0.000000666 -0.000003768 -0.000001721 0.000002894 -0.000005654 0.000002086 0.000001653 0.000005003 -0.000000431 -0.000003625 0.000002044 0.000003287 0.000002589 344.28359999999975 AuxInfo=1/0/N:28,20,21,16,18,17,19,26,27,12,14,13,15,24,6,7,8,9,22,25,10,11,23,5,3,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2/rA:54NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s1;s2s6;s2s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4s22;s23;s4;s24;s25s26;s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000066268 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H26N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.28359999999975 0 1 AuxInfo=1/0/N:28,20,21,16,18,17,19,26,27,12,14,13,15,24,6,7,8,9,22,25,10,11,23,5,3,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2/rA:54NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s1;s2s6;s2s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4s22;s23;s4;s24;s25s26;s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17733.inp" -scrdir="/scratch/" chk=000066268-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066268 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000032 0.074038 0.023552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.509074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2338.7844184053 332 776 332 99 99 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 54 54 54 1.00e+00 60 F C24H26N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.28359999999975 AuxInfo=1/0/N:28,20,21,16,18,17,19,26,27,12,14,13,15,24,6,7,8,9,22,25,10,11,23,5,3,4,1,2/E:(2,3)(4,5,6,7)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.2,26.2/rA:54NNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s1;s2s6;s2s7;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4s22;s23;s4;s24;s25s26;s25;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3359992 0.0643688 0.0565317 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= 24310 NPrTT= 123922 LenC2= 18426 LenP2D= 55654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.43D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1147.16302836710 -1147.27579067725 -0.112762310145 -1147.43363563181 -0.157844954563 -1146.87589585102 0.557739780788 -1147.47975073780 -0.603854886784 -1147.54000616028 -0.060255422472 -1147.54367883550 -0.003672675224 -1147.54427081417 -0.000591978668 -1147.54435522724 -0.000084413071 -1147.54436308762 -0.000007860381 -1147.54434073250 0.000022355122 -1147.54434865909 -0.000007926587 -1147.54434491487 0.000003744217 -1147.54434908950 -0.000004174635 -1147.54434924906 -0.000000159555 -1147.54434925395 -0.000000004891 -1147.54434925424 -0.000000000290 -1147.54434925425 -0.000000000013 -1147.54434925425 0.000000000006 -1147.54434925 19 1.141651750403e+03 -7.343820896205e+03 2.715840378143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523220 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 9.95D+02 2.51D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 3.25D+02 2.88D+00. 162 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 8.13D-01 8.16D-02. 162 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 2.99D-04 1.13D-03. 103 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 5.14D-08 1.83D-05. 6 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 5.71D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 2.86D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 760 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.715 -7.199 297.080 -18.380 2.060 205.302 701.502 -39.274 540.869 -63.316 7.796 429.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9778.200S 2017-05-31T00:52:01.000+02:00 -14.04303 -14.02160 -14.00240 -13.97405 -9.94493 -9.93604 -9.93329 -9.93235 -9.92767 -9.92501 -9.92161 -9.91886 -9.91713 -9.91311 -9.91083 -9.91034 -9.90952 -9.90920 -9.90896 -9.90841 -9.90756 -9.90717 -9.90691 -9.90547 -9.90343 -9.90089 -9.89826 -9.87642 -0.92622 -0.85735 -0.84782 -0.78606 -0.77513 -0.76581 -0.71613 -0.71485 -0.70529 -0.69895 -0.67785 -0.67533 -0.67381 -0.64654 -0.62419 -0.60461 -0.59118 -0.57027 -0.55457 -0.54289 -0.53989 -0.53613 -0.52586 -0.51589 -0.49084 -0.47571 -0.46783 -0.45894 -0.44176 -0.43475 -0.42674 -0.42363 -0.42023 -0.41765 -0.40865 -0.40419 -0.39679 -0.39354 -0.39290 -0.38277 -0.37624 -0.37285 -0.37007 -0.36742 -0.36200 -0.35703 -0.34784 -0.34709 -0.33243 -0.32923 -0.32270 -0.32199 -0.32072 -0.31849 -0.31370 -0.30909 -0.30581 -0.30144 -0.29946 -0.29683 -0.29053 -0.24414 -0.23240 -0.23105 -0.22665 -0.22606 -0.21467 -0.20775 -0.18211 -0.17979 -0.16633 -0.06422 -0.05280 -0.04627 -0.03676 -0.03450 -0.02830 0.01266 0.07390 0.07816 0.08103 0.08488 0.09141 0.09362 0.09703 0.10242 0.10407 0.11015 0.11310 0.11805 0.11959 0.12539 0.12913 0.13026 0.13111 0.13546 0.13569 0.13735 0.13869 0.14347 0.15132 0.15392 0.15912 0.16125 0.16582 0.16807 0.17686 0.17912 0.18436 0.18588 0.19141 0.19236 0.19989 0.20421 0.20454 0.20653 0.21313 0.21554 0.21756 0.22216 0.22683 0.23313 0.23718 0.24409 0.25389 0.26276 0.26398 0.26657 0.27061 0.27374 0.27815 0.28173 0.28565 0.28803 0.29140 0.29670 0.29915 0.30575 0.30924 0.31597 0.32107 0.32383 0.32704 0.33709 0.34160 0.34447 0.34751 0.35041 0.35500 0.35588 0.35690 0.36405 0.36511 0.36749 0.36837 0.37404 0.37857 0.38282 0.38609 0.39032 0.39327 0.39717 0.39955 0.40120 0.40681 0.40864 0.41393 0.41734 0.42114 0.42391 0.42705 0.43003 0.43581 0.44596 0.45076 0.45639 0.46649 0.47363 0.47853 0.47991 0.49227 0.49769 0.50094 0.50561 0.52480 0.52602 0.52767 0.54636 0.55861 0.56684 0.57499 0.58201 0.58789 0.59531 0.60449 0.60762 0.61293 0.61841 0.62006 0.62377 0.62600 0.63679 0.64313 0.65477 0.66665 0.66998 0.68400 0.69308 0.70477 0.71013 0.71801 0.72326 0.75787 0.78249 0.78621 0.79347 0.80822 0.81972 0.84606 0.85055 0.86109 0.88478 0.89256 0.90551 0.91160 0.91280 0.91576 0.92087 0.93063 0.93756 0.94602 0.95765 0.96721 0.97826 0.98022 0.98594 1.00747 1.02108 1.02879 1.03181 1.03670 1.05502 1.07212 1.07812 1.08270 1.09784 1.10328 1.11548 1.12294 1.13196 1.14184 1.15267 1.15937 1.16495 1.18779 1.19658 1.20713 1.22643 1.22672 1.23735 1.25649 1.26231 1.29726 1.30169 1.31906 1.33186 1.37735 1.37991 1.38763 1.45350 1.47329 1.49287 1.52389 1.54504 1.57948 1.65253 22.30135 22.33528 22.38929 22.49504 22.51362 22.53623 22.53972 22.55306 22.55886 22.56831 22.58196 22.61307 22.63099 22.63766 22.65539 22.65850 22.67770 22.68775 22.68981 22.69503 22.69983 22.75727 22.76809 22.79780 31.44065 31.55720 31.56392 31.57712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N N N C C C C C C C C C C C C C C C C C C C C C C 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 H -0.149900 -0.102982 0.067187 -0.029164 -0.317728 -0.361131 -0.365491 -0.380442 -0.387533 0.449744 0.456143 -0.435650 -0.445141 -0.363880 -0.351131 -0.225679 -0.224347 -0.242712 -0.240753 -0.243977 -0.244718 -0.399805 0.129272 -0.328711 0.152856 -0.179056 -0.317530 -0.787377 0.199489 0.239507 0.200149 0.196158 0.241576 0.242477 0.214612 0.228225 0.211178 0.226018 0.227700 0.254578 0.246122 0.224360 0.224970 0.225315 0.225378 0.228576 0.228657 0.194751 0.221763 0.230896 0.234268 0.223117 0.222767 0.257025 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.149900 -0.102982 0.067187 -0.029164 -0.118240 0.078526 0.072243 0.076646 0.051870 0.449744 0.456143 -0.209632 -0.217440 -0.109302 -0.105009 -0.001318 0.000623 -0.017396 -0.015376 -0.015401 -0.016062 -0.205054 0.129272 -0.106948 0.152856 0.051840 -0.083261 -0.084467 0.00000 8.65669277e-01 8.56248766e-01 -5.32202397e-02 4.34714894e+02 -7.19934229e+00 2.97079594e+02 -1.83798751e+01 2.06030065e+00 2.05301897e+02 -44.4187 -2.5277 -0.0008 -0.0005 -0.0002 2.9580 5.7564 13.3659 17.6320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.3873 12.8944 17.4703 22.8993 34.9640 45.6553 58.3888 64.1474 79.0456 81.6424 108.1560 140.4349 178.4076 184.2358 192.8971 216.8632 233.2600 255.5364 263.0997 264.9651 283.4000 319.0752 328.9794 337.7483 371.2001 402.3711 407.9466 412.0810 438.0162 460.9641 477.1525 480.8199 513.9645 539.4346 548.3212 595.5851 606.0561 608.9823 618.1460 619.6293 643.2674 655.4588 699.9579 712.0960 739.0337 740.5293 754.9886 760.9412 789.0242 795.5483 816.1008 832.7412 841.3742 848.1047 852.3269 861.1048 870.6830 899.8192 919.9832 927.1415 935.6833 960.3644 973.8928 976.7208 982.0161 984.3360 985.1248 989.9063 991.7693 995.1154 1000.6035 1018.1341 1025.3862 1026.8755 1031.9921 1046.1227 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