Gaussian 09 GINC-KIMIK2031 CBGUSER 000290587 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 394.33739999999966 0 1 AuxInfo=1/0/N:11,12,13,14,29,30,25,27,26,28,20,19,21,23,22,24,18,17,6,7,15,16,10,9,8,5,2,3,4,1/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14,15,16)(19,20)(21,22)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:59SOO1O1NCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s5;s2;s1;s8s9;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18s19;s15;s16;s15;s16;s21;s22;s23;s24;s25s27;s26s28;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s2;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32167.inp" -scrdir="/scratch/" chk=000290587.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000290587 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 32 16 16 16 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 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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 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 R58 R59 R60 R61 1 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 3 4 5 9 8 49 6 7 11 12 31 13 14 32 10 15 16 10 17 18 33 34 35 36 37 38 39 40 41 42 43 44 21 23 22 24 19 45 20 46 20 47 48 25 50 26 51 27 52 28 53 29 54 30 55 29 56 30 57 58 59 1.4689 1.4515 1.7311 1.7512 1.4379 1.009 1.4995 1.4966 1.5364 1.5334 1.1278 1.5354 1.5343 1.1261 1.5379 1.5271 1.5228 1.4006 1.4012 1.4061 1.0951 1.097 1.0952 1.1031 1.0934 1.0965 1.0948 1.1026 1.0934 1.0967 1.0934 1.1039 1.4021 1.4017 1.4039 1.4016 1.396 1.0968 1.3938 1.091 1.399 1.0882 1.0903 1.3972 1.0889 1.3968 1.0927 1.3974 1.1037 1.3982 1.0909 1.3992 1.0878 1.3987 1.089 1.3981 1.0889 1.3978 1.0888 1.088 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 A103 A104 A105 A106 3 3 3 4 4 5 8 1 1 6 5 5 5 11 11 12 5 5 5 13 13 14 2 2 2 10 10 15 1 1 10 8 8 9 6 6 6 33 33 34 6 6 6 36 36 37 7 7 7 39 39 40 7 7 7 42 42 43 8 8 21 8 8 22 9 9 19 10 10 20 17 17 20 18 18 19 15 15 25 16 16 26 15 15 27 16 16 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 1 1 1 1 1 1 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 29 29 29 30 30 30 4 5 9 5 9 9 49 6 7 7 11 12 31 12 31 31 13 14 32 14 32 32 10 15 16 15 16 16 10 17 17 9 18 18 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 21 23 23 22 24 24 19 45 45 20 46 46 20 47 47 19 48 48 25 50 50 26 51 51 27 52 52 28 53 53 29 54 54 30 55 55 29 56 56 30 57 57 27 58 58 28 59 59 121.4448 104.3003 108.4696 107.2494 110.2963 103.45 112.1879 115.9643 118.9918 117.1623 110.2144 113.1238 106.2921 111.1671 107.8471 107.9153 109.2496 113.4117 106.9584 110.6044 108.2676 108.1592 107.472 105.2276 107.7078 107.3766 113.8606 114.6374 121.3631 119.5527 119.0829 122.747 117.3554 119.8696 110.6696 111.9069 111.4408 107.429 107.8557 107.3374 110.1646 111.563 112.4227 107.1643 107.4104 107.8827 110.6374 111.5968 112.1114 106.5783 107.7638 107.9083 111.7726 111.2321 111.5507 107.971 107.3252 106.7447 120.9391 119.0587 119.9892 119.1458 121.3466 119.3799 121.0737 120.604 118.3223 120.5359 119.6573 119.8057 119.6731 120.133 120.1934 119.7644 120.087 120.1483 119.8694 120.402 119.7274 120.2943 119.8211 119.8834 119.8667 119.5376 120.5956 120.201 120.5069 119.2896 120.1678 119.8519 119.9802 120.1043 119.8335 120.0615 120.1961 119.6109 120.1929 120.2044 119.7568 120.0376 119.9091 120.0064 120.0844 119.7966 120.0846 120.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 3 3 4 4 9 9 3 3 4 4 5 5 49 49 49 1 1 1 7 7 7 1 1 1 6 6 6 5 5 5 12 12 12 31 31 31 5 5 5 11 11 11 31 31 31 5 5 5 14 14 14 32 32 32 5 5 5 13 13 13 32 32 32 2 2 15 15 16 16 2 2 10 10 16 16 2 2 10 10 15 15 1 1 17 17 1 1 10 10 8 8 9 9 8 8 23 23 8 8 21 21 8 8 24 24 8 8 22 22 9 9 45 45 10 10 46 46 17 17 47 47 15 15 50 50 16 16 51 51 15 15 52 52 16 16 53 53 21 21 54 54 22 22 55 55 23 23 56 56 24 24 57 57 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 6 7 6 7 6 7 10 17 10 17 10 17 10 15 16 11 12 31 11 12 31 13 14 32 13 14 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 9 18 9 18 9 18 21 23 21 23 21 23 22 24 22 24 22 24 8 18 8 18 19 45 19 45 20 46 20 46 25 50 25 50 27 52 27 52 26 51 26 51 28 53 28 53 20 47 20 47 19 48 19 48 18 48 18 48 29 54 29 54 30 55 30 55 29 56 29 56 30 57 30 57 27 58 27 58 28 59 28 59 25 58 25 58 26 59 26 59 -16.412 131.837 -146.4172 1.8317 96.9859 -114.7652 -65.3255 115.1032 69.9049 -109.6664 -175.6686 4.7601 96.7068 -149.0776 -26.3637 -154.3177 80.5376 -37.7102 56.8364 -68.3083 173.4439 63.6393 -60.2365 -179.3858 -148.4851 87.6391 -31.5103 172.5091 -67.7053 52.4934 -61.2379 58.5477 178.7463 56.8754 176.661 -63.1404 -65.5051 175.6027 54.2538 169.8663 50.9741 -70.3748 51.7942 -67.0979 171.5531 171.3887 -70.1217 51.0632 -63.0963 55.3934 176.5782 55.2454 173.7351 -65.0801 -55.3787 -176.1499 64.7879 -178.5126 60.7162 -58.346 63.0796 -57.6916 -176.7538 5.4281 -176.5022 -107.3414 70.7283 124.6306 -57.2997 157.0687 -24.2465 -88.6493 90.0355 38.9276 -142.3876 -78.5833 97.2814 162.3483 -21.7871 38.1454 -145.9899 -1.7188 -179.7417 177.8545 -0.1685 179.8289 -0.1036 0.2478 -179.6847 -178.069 1.5306 0.0589 179.6584 178.9864 -1.4242 0.3137 179.9032 -179.1906 0.6913 -0.4931 179.3888 177.4754 -2.1328 1.5283 -178.0799 -177.4142 2.0088 -1.559 177.8639 -0.2137 -179.9686 179.7203 -0.0346 -0.0232 179.8092 -179.6221 0.2103 0.0991 -179.7332 179.8538 0.0215 0.0076 179.9424 -179.5847 0.3502 -0.5334 179.7761 179.0745 -0.616 0.352 -179.777 -179.5286 0.3423 0.5983 -179.807 -178.8317 0.7631 -0.1491 179.8949 179.9161 -0.0399 -0.4409 179.9717 179.2489 -0.3386 -0.0313 179.9247 -179.9015 0.0545 0.409 179.9964 -179.1846 0.4027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 354 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 59 59 59 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= 29403 NPrTT= 147869 LenC2= 25329 LenP2D= 76044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.28D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00276 0.00311 0.00326 0.00334 0.00417 0.00609 0.00696 0.00905 0.01027 0.01214 0.01431 0.01433 0.01625 0.01676 0.02008 0.02036 0.02082 0.02085 0.02094 0.02105 0.02105 0.02107 0.02108 0.02111 0.02112 0.02114 0.02116 0.02118 0.02119 0.02120 0.02122 0.02123 0.02133 0.02147 0.02174 0.02209 0.02369 0.03241 0.03634 0.03978 0.04710 0.04842 0.05325 0.05399 0.05428 0.05554 0.05630 0.05650 0.05720 0.05754 0.06226 0.06248 0.06721 0.07592 0.09473 0.10314 0.11170 0.12162 0.13031 0.14870 0.15530 0.15725 0.15825 0.15940 0.15958 0.15988 0.15989 0.15996 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16006 0.16016 0.16017 0.16025 0.16035 0.16061 0.16078 0.16088 0.16280 0.16575 0.17216 0.17713 0.18270 0.18933 0.19572 0.19819 0.20461 0.21282 0.21981 0.22005 0.22011 0.22039 0.22084 0.22610 0.23491 0.23520 0.23950 0.24347 0.24976 0.25988 0.26673 0.28228 0.28778 0.29058 0.29075 0.29322 0.29500 0.30316 0.30977 0.31086 0.31588 0.32101 0.32931 0.33210 0.33372 0.33503 0.33709 0.33924 0.34064 0.34091 0.34233 0.34243 0.34273 0.34401 0.34433 0.34478 0.34534 0.34633 0.34765 0.34791 0.34848 0.34938 0.34948 0.34956 0.34992 0.35028 0.35047 0.35059 0.35545 0.35934 0.36927 0.40470 0.41087 0.41565 0.41715 0.41864 0.42042 0.42298 0.44695 0.45142 0.45456 0.45573 0.45673 0.45809 0.45894 0.46007 0.46077 0.46270 0.46649 0.47918 0.51896 0.59321 0.85949 1.56338 RFO step: Lambda=-8.01493875D-07. 1 2 3 0.00238808 0.00000164 0.00000000 0.00000080 0.00000014 0.00000014 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 R58 R59 R60 R61 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 A99 A100 A101 A102 A103 A104 A105 A106 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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 3.12577 3.07018 3.53030 3.67670 2.76271 1.92494 2.85414 2.86340 2.92235 2.92272 2.09342 2.91634 2.93067 2.09572 2.96615 2.93416 2.92895 2.68763 2.66465 2.69228 2.08884 2.08895 2.08467 2.08382 2.08813 2.08958 2.09038 2.08395 2.08689 2.08230 2.08877 2.08495 2.67433 2.67973 2.67927 2.67719 2.66322 2.06681 2.66365 2.06579 2.66456 2.06834 2.06973 2.67360 2.06909 2.66614 2.06862 2.66679 2.06604 2.67385 2.07191 2.66966 2.07111 2.67444 2.07095 2.67446 2.07112 2.66991 2.07181 2.07114 2.07101 2.04384 1.95410 1.95319 1.87172 1.87956 1.73409 1.90556 1.93327 1.98864 2.06538 1.87603 2.02298 1.84450 1.96079 1.87269 1.87809 1.91524 2.02712 1.78881 1.95217 1.88810 1.88051 1.92591 1.81131 1.94213 1.92976 1.92747 1.92448 2.22778 1.89022 2.16229 2.21481 2.07318 1.99516 1.90841 1.94823 1.93269 1.87923 1.90049 1.89347 1.93225 1.90411 1.95036 1.88387 1.90946 1.88191 1.91977 1.92716 1.92907 1.89404 1.89229 1.90074 1.95668 1.90289 1.93227 1.89194 1.89337 1.88494 2.14161 2.06442 2.07708 2.07054 2.13649 2.07424 2.08737 2.08949 2.10631 2.14972 2.05511 2.07824 2.07255 2.09437 2.11623 2.09895 2.08371 2.10049 2.10342 2.09460 2.08504 2.10429 2.07142 2.10748 2.10300 2.06945 2.11036 2.10577 2.09289 2.08448 2.09884 2.08791 2.09642 2.10061 2.08876 2.09381 2.09997 2.08863 2.09457 2.09723 2.08898 2.09694 2.08405 2.09923 2.09988 2.08420 2.09928 2.09970 -0.83186 1.54825 -3.09652 -0.71641 1.23299 -2.67009 -0.14151 3.08001 2.12864 -0.93302 -2.20704 1.01448 1.27651 -2.93894 -0.86953 -2.58827 1.48536 -0.59255 1.35208 -0.85747 -2.93538 1.51901 -0.71620 -2.76106 -2.44531 1.60267 -0.44219 3.03384 -1.17189 0.93970 -1.00366 1.07380 -3.09781 1.05704 3.13449 -1.03711 -1.00926 -3.07995 1.12392 3.10768 1.03699 -1.04233 1.05018 -1.02051 -3.09983 3.00335 -1.18990 0.91438 -1.00377 1.08617 -3.09273 1.06464 -3.12861 -1.02433 -0.89757 -2.99254 1.21938 -3.11453 1.07369 -0.99757 1.09575 -0.99922 -3.07048 -0.82738 2.32284 -2.82117 0.32905 1.32719 -1.80577 2.52691 -0.62845 -1.69120 1.43663 0.44538 -2.70999 -0.53732 2.67176 -2.68246 0.52662 1.46281 -1.61129 0.07106 -3.07884 3.12120 -0.02869 3.09265 -0.05449 0.02729 -3.11985 -3.13443 -0.00967 0.01474 3.13949 3.12502 -0.03374 -0.00271 3.12172 -3.12564 0.04523 0.00271 -3.10961 -3.08636 0.05590 -0.00981 3.13245 3.08064 -0.05090 0.00667 -3.12487 -0.00989 -3.14131 3.13730 0.00588 0.00029 3.13303 -3.12425 0.00849 -0.00315 -3.13580 3.12813 -0.00452 -0.00147 3.13319 -3.12599 0.00867 0.00646 -3.13826 -3.13581 0.00265 0.00148 -3.13470 3.11311 -0.02307 -0.00015 -3.13443 3.13144 -0.00284 0.00564 3.13817 -3.12898 0.00355 0.00019 3.13670 -3.13826 -0.00175 -0.00565 -3.13818 3.13051 -0.00201 -0.00332 -3.13983 3.13092 -0.00558 -0.00008 -0.00005 -0.00014 0.00014 -0.00015 -0.00014 0.00005 -0.00011 0.00003 0.00000 -0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00005 -0.00003 0.00001 0.00000 0.00001 -0.00008 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0.00000 0.00001 -0.00001 0.00006 0.00003 -0.00010 0.00002 0.00006 -0.00008 0.00003 -0.00005 0.00003 0.00007 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 -0.00005 -0.00006 0.00011 -0.00004 0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00005 0.00075 0.00056 0.00136 0.00061 0.00141 -0.00118 -0.00086 -0.00155 -0.00124 -0.00107 -0.00075 0.00059 0.00042 0.00032 0.00063 0.00061 0.00066 0.00009 0.00008 0.00013 -0.00185 -0.00166 -0.00159 -0.00118 -0.00099 -0.00092 0.00063 0.00055 0.00056 0.00055 0.00047 0.00048 0.00086 0.00078 0.00079 0.00001 -0.00012 0.00006 0.00001 -0.00012 0.00006 -0.00028 -0.00041 -0.00023 0.00041 0.00035 0.00022 0.00014 0.00008 -0.00005 0.00011 0.00005 -0.00008 0.00040 0.00022 0.00034 0.00061 0.00043 0.00055 0.00049 0.00031 0.00043 -0.00037 0.00026 -0.00022 0.00042 -0.00017 0.00046 -0.00135 -0.00122 -0.00162 -0.00149 -0.00143 -0.00130 -0.00010 0.00057 -0.00010 0.00056 -0.00011 0.00056 0.00127 0.00066 0.00091 0.00030 -0.00059 -0.00067 -0.00028 -0.00036 -0.00056 -0.00056 0.00000 -0.00001 0.00031 0.00012 0.00018 -0.00001 -0.00029 -0.00017 -0.00016 -0.00004 0.00054 0.00029 -0.00011 -0.00037 -0.00046 -0.00024 0.00020 0.00043 -0.00004 -0.00014 0.00004 -0.00006 -0.00030 -0.00030 -0.00030 -0.00030 0.00032 0.00032 0.00042 0.00042 -0.00013 -0.00006 0.00006 0.00012 -0.00005 0.00006 0.00020 0.00032 0.00009 0.00003 -0.00003 -0.00009 -0.00013 0.00003 -0.00035 -0.00019 0.00005 0.00016 -0.00001 0.00010 0.00013 -0.00015 0.00001 -0.00027 -0.00003 -0.00015 0.00003 -0.00009 -0.00004 0.00025 -0.00020 0.00008 3.12555 3.07002 3.52962 3.67704 2.76256 1.92461 2.85433 2.86303 2.92240 2.92276 2.09335 2.91626 2.93075 2.09567 2.96598 2.93415 2.92891 2.68756 2.66455 2.69224 2.08886 2.08900 2.08464 2.08383 2.08813 2.08951 2.09034 2.08407 2.08684 2.08229 2.08877 2.08499 2.67420 2.67983 2.67896 2.67740 2.66330 2.06681 2.66368 2.06581 2.66454 2.06833 2.06974 2.67365 2.06908 2.66620 2.06863 2.66669 2.06608 2.67388 2.07186 2.66959 2.07112 2.67442 2.07093 2.67454 2.07112 2.66991 2.07180 2.07112 2.07100 2.04346 1.95358 1.95370 1.87206 1.87923 1.73460 1.90536 1.93340 1.98854 2.06590 1.87607 2.02286 1.84424 1.96084 1.87282 1.87825 1.91519 2.02695 1.78901 1.95216 1.88825 1.88041 1.92570 1.81131 1.94227 1.92970 1.92774 1.92433 2.22774 1.89029 2.16224 2.21485 2.07304 1.99526 1.90839 1.94822 1.93279 1.87918 1.90051 1.89343 1.93235 1.90394 1.95019 1.88402 1.90953 1.88194 1.91987 1.92706 1.92899 1.89399 1.89243 1.90073 1.95649 1.90316 1.93234 1.89204 1.89339 1.88468 2.14176 2.06433 2.07701 2.07070 2.13629 2.07423 2.08740 2.08960 2.10617 2.14966 2.05516 2.07824 2.07253 2.09435 2.11626 2.09894 2.08369 2.10051 2.10346 2.09469 2.08490 2.10429 2.07143 2.10746 2.10306 2.06949 2.11026 2.10579 2.09295 2.08441 2.09886 2.08786 2.09644 2.10067 2.08872 2.09379 2.09996 2.08861 2.09460 2.09718 2.08892 2.09705 2.08400 2.09923 2.09992 2.08417 2.09926 2.09975 -0.83191 1.54900 -3.09596 -0.71505 1.23360 -2.66868 -0.14269 3.07915 2.12709 -0.93426 -2.20811 1.01373 1.27711 -2.93852 -0.86921 -2.58764 1.48597 -0.59188 1.35218 -0.85739 -2.93525 1.51716 -0.71785 -2.76264 -2.44649 1.60168 -0.44311 3.03448 -1.17134 0.94026 -1.00311 1.07426 -3.09733 1.05790 3.13527 -1.03632 -1.00924 -3.08007 1.12399 3.10769 1.03686 -1.04227 1.04990 -1.02092 -3.10006 3.00376 -1.18955 0.91460 -1.00363 1.08625 -3.09278 1.06475 -3.12856 -1.02440 -0.89717 -2.99232 1.21972 -3.11391 1.07412 -0.99702 1.09624 -0.99891 -3.07005 -0.82776 2.32311 -2.82139 0.32947 1.32702 -1.80530 2.52556 -0.62967 -1.69282 1.43513 0.44395 -2.71129 -0.53742 2.67233 -2.68257 0.52719 1.46270 -1.61073 0.07233 -3.07818 3.12212 -0.02839 3.09206 -0.05516 0.02700 -3.12021 -3.13499 -0.01024 0.01473 3.13949 3.12533 -0.03362 -0.00253 3.12171 -3.12593 0.04506 0.00254 -3.10966 -3.08582 0.05619 -0.00992 3.13208 3.08018 -0.05114 0.00688 -3.12444 -0.00993 -3.14145 3.13734 0.00582 -0.00001 3.13273 -3.12455 0.00818 -0.00283 -3.13548 3.12855 -0.00410 -0.00160 3.13312 -3.12593 0.00879 0.00641 -3.13820 -3.13561 0.00297 0.00157 -3.13467 3.11307 -0.02317 -0.00028 -3.13440 3.13109 -0.00303 0.00569 3.13834 -3.12899 0.00365 0.00032 3.13655 -3.13825 -0.00202 -0.00568 -3.13832 3.13054 -0.00210 -0.00336 -3.13958 3.13072 -0.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000038 0.008531 0.002388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.830017e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 3 4 5 9 8 49 6 7 11 12 31 13 14 32 10 15 16 10 17 18 33 34 35 36 37 38 39 40 41 42 43 44 21 23 22 24 19 45 20 46 20 47 48 25 50 26 51 27 52 28 53 29 54 30 55 29 56 30 57 58 59 1.6541 1.6247 1.8682 1.9456 1.462 1.0186 1.5103 1.5152 1.5464 1.5466 1.1078 1.5433 1.5508 1.109 1.5696 1.5527 1.5499 1.4222 1.4101 1.4247 1.1054 1.1054 1.1032 1.1027 1.105 1.1058 1.1062 1.1028 1.1043 1.1019 1.1053 1.1033 1.4152 1.4181 1.4178 1.4167 1.4093 1.0937 1.4095 1.0932 1.41 1.0945 1.0953 1.4148 1.0949 1.4109 1.0947 1.4112 1.0933 1.4149 1.0964 1.4127 1.096 1.4153 1.0959 1.4153 1.096 1.4129 1.0964 1.096 1.0959 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 A99 A100 A101 A102 A103 A104 A105 A106 3 3 3 4 4 5 8 1 1 6 5 5 5 11 11 12 5 5 5 13 13 14 2 2 2 10 10 15 1 1 10 8 8 9 6 6 6 33 33 34 6 6 6 36 36 37 7 7 7 39 39 40 7 7 7 42 42 43 8 8 21 8 8 22 9 9 19 10 10 20 17 17 20 18 18 19 15 15 25 16 16 26 15 15 27 16 16 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 1 1 1 1 1 1 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 29 29 29 30 30 30 4 5 9 5 9 9 49 6 7 7 11 12 31 12 31 31 13 14 32 14 32 32 10 15 16 15 16 16 10 17 17 9 18 18 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 21 23 23 22 24 24 19 45 45 20 46 46 20 47 47 19 48 48 25 50 50 26 51 51 27 52 52 28 53 53 29 54 54 30 55 55 29 56 56 30 57 57 27 58 58 28 59 59 117.1035 111.9615 111.9095 107.2418 107.6907 99.3558 109.1808 110.7681 113.9408 118.3378 107.4886 115.9082 105.6822 112.3451 107.2973 107.6068 109.7352 116.1454 102.491 111.851 108.1801 107.7454 110.3464 103.7806 111.2761 110.567 110.4361 110.2644 127.6425 108.3015 123.8901 126.8995 118.7846 114.3142 109.3439 111.6254 110.7347 107.6719 108.8902 108.4876 110.7099 109.0977 111.7475 107.9375 109.4038 107.8253 109.995 110.4182 110.5274 108.5206 108.42 108.9045 112.1094 109.0275 110.711 108.4003 108.4821 107.9991 122.705 118.2823 119.0081 118.633 122.4116 118.8449 119.5974 119.719 120.6828 123.1696 117.7492 119.0743 118.7482 119.9983 121.2509 120.2613 119.3877 120.3491 120.517 120.0118 119.4639 120.5667 118.6837 120.7497 120.4929 118.5708 120.9146 120.6519 119.9136 119.432 120.2544 119.6285 120.1159 120.3559 119.6772 119.9667 120.3194 119.6697 120.0102 120.1626 119.69 120.1461 119.4071 120.2767 120.3141 119.4159 120.2797 120.3038 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 3 3 4 4 9 9 3 3 4 4 5 5 49 49 49 1 1 1 7 7 7 1 1 1 6 6 6 5 5 5 12 12 12 31 31 31 5 5 5 11 11 11 31 31 31 5 5 5 14 14 14 32 32 32 5 5 5 13 13 13 32 32 32 2 2 15 15 16 16 2 2 10 10 16 16 2 2 10 10 15 15 1 1 17 17 1 1 10 10 8 8 9 9 8 8 23 23 8 8 21 21 8 8 24 24 8 8 22 22 9 9 45 45 10 10 46 46 17 17 47 47 15 15 50 50 16 16 51 51 15 15 52 52 16 16 53 53 21 21 54 54 22 22 55 55 23 23 56 56 24 24 57 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 6 7 6 7 6 7 10 17 10 17 10 17 10 15 16 11 12 31 11 12 31 13 14 32 13 14 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 9 18 9 18 9 18 21 23 21 23 21 23 22 24 22 24 22 24 8 18 8 18 19 45 19 45 20 46 20 46 25 50 25 50 27 52 27 52 26 51 26 51 28 53 28 53 20 47 20 47 19 48 19 48 18 48 18 48 29 54 29 54 30 55 30 55 29 56 29 56 30 57 30 57 27 58 27 58 28 59 28 59 25 58 25 58 26 59 26 -47.6623 88.7081 -177.4174 -41.0471 70.6449 -152.9848 -8.108 176.4715 121.9621 -53.4584 -126.454 58.1255 73.1388 -168.3887 -49.8202 -148.2969 85.1051 -33.9505 77.4687 -49.1293 -168.1849 87.0327 -41.035 -158.1968 -140.1059 91.8264 -25.3354 173.8264 -67.1441 53.8406 -57.5054 61.5241 -177.4912 60.5638 179.5933 -59.422 -57.8262 -176.468 64.396 178.0568 59.415 -59.721 60.1708 -58.471 -177.607 172.079 -68.1763 52.3901 -57.5116 62.2331 -177.2005 60.9992 -179.2562 -58.6897 -51.427 -171.46 69.8655 -178.4492 61.5178 -57.1567 62.7819 -57.2511 -175.9256 -47.4055 133.0892 -161.6414 18.8533 76.0425 -103.4628 144.7813 -36.0077 -96.8985 82.3126 25.5181 -155.2708 -30.7862 153.0807 -153.6937 30.1731 83.8128 -92.3204 4.0713 -176.4045 178.8318 -1.6439 177.1956 -3.122 1.5636 -178.7541 -179.5897 -0.5543 0.8444 179.8798 179.0503 -1.9332 -0.1553 178.8612 -179.0858 2.5913 0.1551 -178.1678 -176.8355 3.2028 -0.5622 179.4761 176.5076 -2.9165 0.3823 -179.0418 -0.5668 -179.9837 179.754 0.3371 0.0167 179.5094 -179.0066 0.4862 -0.1804 -179.6682 179.2289 -0.2589 -0.0843 179.5184 -179.1062 0.4965 0.3701 -179.8092 -179.6689 0.1517 0.0846 -179.6053 178.3679 -1.3221 -0.0088 -179.5898 179.4181 -0.1629 0.3234 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 394.33739999999966 AuxInfo=1/0/N:11,12,13,14,29,30,25,27,26,28,20,19,21,23,22,24,18,17,6,7,15,16,10,9,8,5,2,3,4,1/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14,15,16)(19,20)(21,22)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:59SOO1O1NCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s5;s2;s1;s8s9;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18s19;s15;s16;s15;s16;s21;s22;s23;s24;s25s27;s26s28;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s2;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2307467 0.1154351 0.1006778 -9.97426 -9.93954 -9.93858 -9.93666 -9.93603 -9.92322 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0.68713 -0.64163 1.26476 -2.00453 0.54773 -1.00195 0.36405 -0.98745 -0.16917 -0.24051 0.32976 -0.23380 -0.32567 0.64505 -0.27978 -0.99526 -0.04561 2.42050 0.37278 -1.46286 0.34243 -0.58058 0.54536 -1.18859 0.13305 0.06018 -0.56198 -0.04780 0.07454 0.05335 -1.76963 -0.35577 -0.20087 -0.18772 -0.16214 0.26654 -0.00876 0.00169 -0.01786 -0.01458 -0.07743 0.02930 0.06096 0.00595 0.00682 -0.08194 -0.00957 0.09092 0.06521 0.03067 0.00537 0.00444 0.01552 0.00836 0.00176 -0.00159 0.00056 0.00110 -0.00438 -0.00003 0.02282 -0.07823 -0.00875 0.00101 -0.01310 0.00435 -0.00157 -0.00708 0.01869 -0.00258 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.3477 -1.3483 -3.9372 4.1762 -164.8936 -180.7210 -177.7252 -8.1691 0.3849 -2.2882 9.5530 -6.2744 -3.2786 -8.1691 0.3849 -2.2882 -83.6512 -61.5018 4.8638 -64.6752 -33.7712 9.1873 -43.8602 -43.3744 -16.9886 12.1756 -9225.4631 -3445.8670 -3148.7123 591.6186 -394.9782 434.4679 482.7570 -386.1941 475.4188 -2033.7424 -2123.7339 -969.7709 94.4335 -92.3936 206.1988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.33739999999966 AuxInfo=1/0/N:11,12,13,14,29,30,25,27,26,28,20,19,21,23,22,24,18,17,6,7,15,16,10,9,8,5,2,3,4,1/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14,15,16)(19,20)(21,22)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:59SOO1O1NCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s5;s2;s1;s8s9;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18s19;s15;s16;s15;s16;s21;s22;s23;s24;s25s27;s26s28;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s2;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2413841 0.1150119 0.0989088 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= 350 350 351 351 351 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 29403 NPrTT= 147869 LenC2= 25378 LenP2D= 76260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.01D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 348 348 348 349 350 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1645.69127060689 -1645.68533759881 0.005933008079 -1646.21529004133 -0.529952442520 -1646.29687186901 -0.081581827679 -1646.52296913979 -0.226097270785 -1646.53108874947 -0.008119609672 -1646.53588538285 -0.004796633389 -1646.53672832729 -0.000842944439 -1646.53676370242 -0.000035375127 -1646.53677091591 -0.000007213494 -1646.53676595854 0.000004957370 -1646.53678688408 -0.000020925538 -1646.53678123091 0.000005653171 -1646.53678774332 -0.000006512412 -1646.53678791881 -0.000000175487 -1646.53678792162 -0.000000002805 -1646.53678792186 -0.000000000247 -1646.53678792194 -0.000000000073 -1646.53678792195 -0.000000000013 -1646.53678792 19 1.641546149868e+03 -1.056988382743e+04 3.923540910356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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. 1.36802875e-01 -5.30479552e-01 -1.54902336e+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 16 8 8 8 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 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 1 1 1 0.052106156 -0.054829088 -0.070715703 -0.016911504 0.031998320 0.011416578 0.029249585 0.159437627 -0.038031292 -0.050155636 -0.061774168 0.157084376 0.045218754 -0.012468229 -0.007210920 -0.007769248 0.004745938 -0.011819220 -0.003485203 -0.006067937 0.000361651 -0.002142856 -0.001731264 -0.001200155 -0.021547803 -0.028111845 -0.040499944 -0.016099062 0.010308596 -0.000079027 -0.001451741 -0.003084088 -0.001068209 -0.004790077 0.010536359 0.004489906 -0.002932251 -0.006352889 0.005572414 -0.003358059 0.006342323 0.010766947 -0.001327900 0.003743314 -0.005463192 -0.001482046 -0.011232891 -0.000387326 0.016240694 -0.007541894 -0.001370721 -0.002176181 -0.002026771 -0.000988908 0.002205158 -0.003907013 -0.003598507 -0.005552115 -0.004823959 -0.008234270 -0.001487352 -0.000722235 -0.005002670 -0.004384202 0.000129840 0.009132464 0.016425311 0.003235397 0.007730762 0.006873364 -0.002106718 -0.005151244 -0.008362962 -0.002701885 -0.003435488 -0.006243405 0.004453815 0.005712847 0.002666198 -0.002426579 0.006916797 0.004090475 0.003153775 -0.008141984 -0.007102583 -0.006124918 0.005818858 -0.004474821 0.008210412 -0.006313370 0.006476230 -0.004507071 0.009152393 -0.013851434 0.003722631 -0.000084070 0.002433609 0.005078686 -0.003001499 0.004447852 -0.000135806 0.002652926 -0.003197013 -0.004893333 -0.003812114 -0.001045211 -0.001151326 -0.000035153 0.006173309 0.002706866 -0.005775318 0.004882536 -0.001813710 -0.000748741 0.005065845 -0.004336818 0.004163363 0.000802896 0.001770795 -0.000628887 0.001099183 -0.002641463 -0.006675158 0.001659572 0.000817863 0.002202434 0.005912226 -0.006296085 0.004011762 0.000765261 -0.001062657 -0.002717711 -0.001781619 0.003810005 0.002953432 -0.001378297 0.000964764 0.000069953 0.002995016 -0.002875458 -0.002007063 -0.001821949 -0.001561398 -0.002691968 -0.002364853 -0.015159284 0.002938408 -0.002171821 0.002187687 -0.003575733 -0.000440750 -0.001110877 0.000902049 -0.006334586 -0.001146709 -0.003387406 0.001316893 -0.002054200 -0.000798428 -0.005214949 -0.001229619 -0.001891386 -0.003342649 0.002340542 0.001910964 0.001249774 -0.001548297 0.004302217 0.001660888 0.001356505 -0.004165974 -0.003701879 -0.003046962 0.003053501 -0.002132766 0.003553387 -0.002608243 0.159437627 0.021291790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1646.63626328673 -1646.63629852809 -0.000035241355 -1646.63629708388 0.000001444206 -1646.63629971674 -0.000002632863 -1646.63630203133 -0.000002314584 -1646.63657264440 -0.000270613072 -1646.63658811438 -0.000015469977 -1646.63658652219 0.000001592190 -1646.63658823587 -0.000001713679 -1646.63658826728 -0.000000031418 -1646.63658827111 -0.000000003831 -1646.63658827213 -0.000000001020 -1646.63658827224 -0.000000000107 -1646.63658827234 -0.000000000096 -1646.63658827 14 1.639108007407e+03 -1.045456447753e+04 3.867188568325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.300955 -18.769123 -18.765787 -18.734350 -14.041236 -9.980415 -9.969058 -9.950657 -9.950600 -9.949745 -9.935708 -9.930525 -9.929673 -9.923954 -9.918484 -9.912079 -9.911936 -9.910387 -9.909717 -9.908372 -9.903330 -9.903096 -9.902989 -9.901123 -9.900487 -9.898656 -9.895164 -9.885500 -9.884371 -9.882855 -7.891346 -5.911181 -5.909876 -5.908353 -0.975655 -0.916695 -0.879004 -0.846654 -0.809088 -0.781779 -0.771517 -0.725574 -0.724514 -0.719186 -0.690121 -0.684590 -0.676968 -0.673164 -0.668096 -0.630533 -0.627364 -0.617281 -0.610882 -0.570062 -0.558940 -0.554823 -0.549267 -0.543841 -0.534284 -0.515645 -0.508403 -0.487819 -0.473187 -0.460103 -0.457569 -0.442199 -0.436337 -0.431116 -0.428203 -0.415976 -0.410469 -0.401984 -0.400444 -0.397820 -0.396168 -0.393224 -0.391259 -0.382816 -0.380684 -0.375395 -0.373328 -0.366113 -0.364944 -0.362032 -0.347750 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1.153332 1.175602 1.177344 1.188352 1.190358 1.208311 1.217978 1.224724 1.236926 1.251844 1.267382 1.275929 1.290679 1.304246 1.325748 1.340573 1.368554 1.379130 1.392881 1.400329 1.407168 1.441299 1.477733 1.510724 1.521286 1.524119 1.545532 1.622790 1.847355 5.108144 5.176210 5.228077 7.471350 22.274929 22.378563 22.389565 22.478622 22.530994 22.550062 22.558748 22.562099 22.569781 22.579306 22.584926 22.627980 22.644854 22.650092 22.657155 22.659099 22.667202 22.683866 22.688011 22.696191 22.710568 22.752017 22.782170 22.785003 22.793568 31.487572 41.441841 41.471382 41.626385 191.723267 121.098148 29.118026 29.118462 29.116291 22.048244 15.958979 15.953298 15.959596 15.960856 15.954193 15.953593 15.955186 15.955252 15.953382 15.953807 15.955569 15.953653 15.956014 15.953915 15.955692 15.955532 15.954106 15.956137 15.955692 15.953987 15.956427 15.954144 15.956073 15.956017 15.956132 18.408330 17.470899 17.475333 17.477797 2.538064 2.417607 2.842433 1.862466 1.543861 1.523054 1.496321 1.488425 1.591040 1.784137 1.646602 1.677341 1.614925 1.628723 1.625523 1.940838 1.556180 1.381672 1.745976 1.475497 1.511387 1.510194 1.453619 1.538430 1.507247 1.426627 1.591400 1.483950 1.066149 1.245838 1.289582 1.327629 1.703001 1.416952 1.466953 1.388612 1.614019 1.343589 1.279239 1.833082 1.414615 1.313871 1.098352 1.219146 1.347610 1.222746 1.306034 1.224293 1.093667 1.163181 1.271089 1.291194 1.082608 1.128160 1.366675 1.243441 1.069858 1.259049 1.159412 1.316066 1.337835 1.359933 1.288235 1.441159 1.302952 1.403970 1.771273 1.751758 1.631986 1.529573 1.942409 2.076372 2.183228 1.312744 1.326418 1.205581 1.401153 2.025474 2.073934 3.153559 1.812382 1.461251 1.429182 1.437757 1.881360 1.836721 1.901964 2.786800 2.787327 1.138960 1.824241 1.664197 1.328236 1.310129 1.704778 1.315280 1.315368 1.184834 1.196172 1.188486 1.130601 1.436833 1.242021 1.241344 1.150149 1.259443 1.196843 1.185805 1.288629 1.256353 1.255235 1.200700 1.312711 1.225697 1.227029 1.118285 1.331668 1.518161 1.350403 1.247580 1.266438 1.370837 1.391580 1.582915 1.613268 1.466073 1.181245 1.225451 1.434525 1.542415 1.054578 1.177798 1.262474 1.264080 1.487434 1.376305 1.395212 1.315859 1.303246 1.345159 1.498436 1.539233 1.690094 1.477030 1.583800 1.345060 1.496205 1.705357 1.595738 1.533360 1.683488 1.596622 1.433599 1.446345 1.512713 1.632347 1.685472 1.795313 1.635402 1.967784 1.594859 1.830925 1.797677 1.796398 1.792589 1.696269 1.869213 1.823168 1.790678 1.828402 1.644352 1.907633 1.597228 1.872681 1.930684 1.915510 2.052519 2.167800 1.976473 2.141789 1.907791 2.274590 1.902958 2.087336 1.995396 2.075128 2.181158 2.309231 2.102467 2.005819 2.033449 2.188390 1.957330 1.974314 2.035452 1.935270 1.935395 2.162316 1.872428 2.010818 1.998703 1.947534 2.244193 1.940197 2.135802 1.997512 2.379536 2.223768 2.140959 2.767255 2.488544 2.724370 2.544009 2.587313 2.403194 2.161644 2.346361 2.312408 2.109066 2.312853 2.380416 2.369118 2.440253 2.479239 2.498100 2.398565 2.354029 2.586467 2.435465 2.543744 2.463187 2.474800 2.792976 2.833130 2.675049 2.736854 2.902160 2.818539 2.772364 2.959029 2.897350 2.903744 2.906171 2.782430 2.877289 2.934914 2.939038 2.904561 2.936825 2.841489 2.977281 2.974785 2.900760 2.985180 2.970785 2.935174 2.888299 3.028612 2.910872 2.999125 2.857654 2.843876 2.812485 2.715801 2.794333 2.877788 2.736574 2.641475 2.928972 2.720285 2.776021 2.727022 2.892353 2.760864 2.731591 2.757912 2.912633 2.850689 2.702439 2.849818 2.907353 3.189941 2.863809 2.828997 2.845026 3.045523 3.322745 3.124307 3.160555 3.322335 3.497778 3.003521 3.145783 3.170276 4.079666 3.100980 4.743379 5.268542 13.868925 13.864806 13.809616 29.790929 57.408386 57.405508 57.405708 57.415066 57.412483 57.411103 57.406557 57.405558 57.406257 57.407089 57.404740 57.382758 57.383198 57.390131 57.397247 57.397870 57.392296 57.400476 57.396437 57.397337 57.399078 57.392311 57.387638 57.389519 57.388030 80.070203 105.853108 105.849999 105.843261 495.503124 1.639108007407D+03 PT59728.400S 2018-04-12T09:56:21.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74091 1.22755 0.97592 1.00480 1.13269 0.49938 1.79775 1.79969 1.80009 0.20936 0.20801 0.20807 0.71348 0.74232 0.74706 0.46519 0.32379 0.34987 1.13230 0.85935 0.93646 0.94285 1.20429 1.07975 1.17937 0.39242 0.32534 0.42618 1.13248 0.85913 0.94655 1.02937 1.25715 0.95009 1.21511 0.47692 0.26667 0.46610 1.13249 0.85909 0.95001 1.03912 1.21366 1.20278 1.00712 0.44015 0.42319 0.28170 1.15935 0.83090 0.80673 0.82470 0.86265 1.08306 1.08491 0.15178 0.34974 0.34194 1.17442 0.81414 0.73622 0.51863 0.84383 0.84912 0.86991 0.02977 0.03441 0.09547 1.17441 0.81415 0.73529 0.53330 0.89680 0.84095 0.82968 0.09607 0.02602 0.03522 1.17435 0.81352 0.73159 0.65191 0.84661 0.87148 0.84058 0.00668 0.03640 0.02419 1.17420 0.81361 0.74353 0.59653 0.92058 0.88712 0.86663 0.12791 0.12918 0.06396 1.17438 0.81361 0.75404 0.39702 0.89291 0.84111 0.85748 -0.25324 0.06036 0.00937 1.17423 0.81425 0.72627 0.69123 0.89385 0.91118 0.91471 0.17647 0.20616 0.20797 1.17421 0.81427 0.72499 0.69162 0.92753 0.89408 0.90588 0.22622 0.16934 0.17490 1.17421 0.81426 0.72309 0.70742 0.92479 0.87566 0.92707 0.21325 0.15283 0.21722 1.17420 0.81427 0.72298 0.70159 0.94794 0.91216 0.86994 0.25338 0.17996 0.12904 1.17435 0.81379 0.75080 0.41162 0.88882 0.82428 0.89501 -0.14273 0.12906 -0.09939 1.17434 0.81383 0.75029 0.41756 0.86402 0.85087 0.89894 -0.01146 0.05672 -0.13349 1.17436 0.81391 0.75765 0.52314 0.95306 0.82115 0.84993 0.15801 0.09349 0.02444 1.17433 0.81391 0.75370 0.53305 0.93919 0.84048 0.85832 0.19695 0.09205 0.10824 1.17436 0.81407 0.75247 0.55616 0.91465 0.84817 0.86513 0.00289 0.20094 0.14786 1.17439 0.81406 0.75653 0.53910 0.91792 0.83415 0.86857 0.01861 0.15097 0.18610 1.17433 0.81396 0.75043 0.53050 0.90288 0.82414 0.91286 0.09609 0.15551 0.23238 1.17434 0.81394 0.75222 0.54714 0.84807 0.86222 0.92183 0.15202 0.08234 0.22047 1.17436 0.81394 0.75330 0.57298 0.94729 0.79223 0.88673 0.20859 0.14125 0.07890 1.17434 0.81396 0.75135 0.55060 0.87189 0.87009 0.89398 0.22399 0.11649 0.11282 1.17437 0.81410 0.75329 0.52321 0.91693 0.81122 0.89895 0.18252 0.18027 0.01389 1.17437 0.81409 0.75411 0.52787 0.86639 0.86239 0.89676 0.20217 0.13431 0.01933 1.17438 0.81408 0.75398 0.52354 0.89947 0.80835 0.91563 -0.00501 0.18967 0.17254 1.17437 0.81409 0.75413 0.52558 0.85655 0.85646 0.91213 0.08627 0.09562 0.17927 1.17439 0.81413 0.75507 0.52890 0.90751 0.81390 0.89964 0.07420 0.21269 0.06537 1.17439 0.81411 0.75570 0.53122 0.85519 0.86716 0.89737 0.11115 0.18188 0.05991 0.50705 0.26531 0.51035 0.28709 0.51321 0.25818 0.51547 0.27415 0.51479 0.26248 0.50591 0.21819 0.51495 0.27961 0.51697 0.27303 0.51476 0.27142 0.50575 0.22719 0.51674 0.26530 0.51773 0.26236 0.51512 0.27914 0.50361 0.21633 0.50746 0.21241 0.51683 0.23022 0.51835 0.24003 0.51799 0.24269 0.45594 0.14221 0.52101 0.23009 0.51502 0.20879 0.50065 0.16491 0.51716 0.22091 0.52064 0.25115 0.51908 0.24619 0.51954 0.24992 0.51931 0.24832 0.52016 0.25097 0.51905 0.24597 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 55 56 57 58 59 S O O O 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 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 H H H 1.054083 -0.478304 -0.599560 -0.549301 -0.495771 0.034086 0.018113 0.002693 -0.323267 0.452962 -0.716316 -0.703057 -0.729797 -0.705456 0.354399 0.318374 -0.169137 -0.310229 -0.276715 -0.260385 -0.393074 -0.374593 -0.369576 -0.379522 -0.268752 -0.251779 -0.246625 -0.254474 -0.245793 -0.248082 0.227644 0.202565 0.228607 0.210374 0.222730 0.275907 0.205443 0.210002 0.213821 0.267066 0.217961 0.219911 0.205740 0.280057 0.280129 0.252947 0.241623 0.239316 0.401844 0.248908 0.276190 0.334448 0.261930 0.228216 0.234731 0.230539 0.232364 0.228866 0.234979 0.00000 -9.98041 -9.96906 -9.95066 -9.95060 -9.94975 -9.93571 -9.93053 -9.92967 -9.92395 -9.91848 -9.91208 -9.91194 -9.91039 -9.90972 -9.90837 -9.90333 -9.90310 -9.90299 -9.90112 -9.90049 -9.89866 -9.89516 -9.88550 -9.88437 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6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74108 1.22728 0.97921 1.00371 1.13418 0.64708 1.79660 1.79629 1.79624 0.21011 0.20881 0.20954 0.68336 0.69349 0.68498 0.49937 0.37534 0.44200 1.13232 0.85941 0.93794 0.93695 1.16627 1.30038 0.97985 0.36789 0.50018 0.28780 1.13278 0.85898 0.96887 1.01615 1.14977 0.94822 1.18678 0.44606 0.36404 0.48025 1.13285 0.85890 0.97865 1.02218 1.18565 1.03436 1.04498 0.46848 0.39784 0.39027 1.15981 0.83040 0.84984 0.87313 0.83194 1.13295 0.91726 0.16280 0.37967 0.22541 1.17442 0.81405 0.73636 0.54895 0.93520 0.82713 0.80544 0.17000 0.01263 0.00972 1.17443 0.81414 0.73847 0.54660 0.75902 0.90906 0.89362 0.05649 0.04595 0.08231 1.17445 0.81357 0.72498 0.71313 0.88975 0.87488 0.75004 0.12525 0.02897 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0.50893 0.19590 0.51180 0.21177 0.51405 0.24274 0.51457 0.24676 0.45322 0.17365 0.51562 0.22738 0.51135 0.21223 0.51116 0.20596 0.51650 0.22096 0.51632 0.25894 0.51579 0.25665 0.51608 0.25823 0.51630 0.25733 0.51605 0.25781 0.51591 0.25485 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 55 56 57 58 59 S O O O 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 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 H H H 0.871338 -0.468996 -0.551897 -0.514160 -0.363225 -0.033906 -0.020085 -0.130102 -0.212199 0.419050 -0.670177 -0.679223 -0.684745 -0.693583 0.325966 0.365631 -0.198507 -0.355036 -0.259696 -0.250962 -0.377222 -0.377885 -0.339807 -0.422058 -0.254891 -0.235481 -0.241932 -0.252604 -0.239225 -0.247025 0.262023 0.213640 0.218345 0.209114 0.236458 0.267370 0.221445 0.199827 0.204962 0.259935 0.214203 0.250453 0.211004 0.258683 0.295164 0.276428 0.243211 0.238673 0.373135 0.256996 0.276427 0.282877 0.262542 0.224742 0.227560 0.225693 0.226366 0.226137 0.229231 0.00000 8.41954165e-01 8.19566658e-02 -2.39326174e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1400 0.2083 -6.0831 6.4519 -167.6985 -175.1727 -192.9404 6.7122 -2.5918 5.0938 10.9054 3.4312 -14.3365 6.7122 -2.5918 5.0938 -88.1816 49.2558 -123.2492 -41.5237 -2.2599 -31.4090 -57.3240 25.1372 -61.9041 15.7365 -9271.0138 -3592.9420 -2308.9303 145.2282 -331.3824 -139.4406 311.2439 -511.9696 216.0005 -2380.3552 -2064.4351 -979.7817 48.1293 -233.4113 37.5436 0 -1646.6365883 9.95E-9 5.129E-5 8.1078637,2.5510068,-10.6588705,4.9903592,-1.9269397,3.7870875 C01 [X(C25H29N1O3S1)] 0.8419542 0.0819567 -2.3932617 @ 0.000134148 0.000036725 -0.000087883 0.000081384 -0.000009467 -0.000074415 0.000114548 -0.000052316 0.000031349 -0.000037638 0.000049314 -0.000011483 -0.000010315 0.000044560 0.000202517 -0.000072009 0.000097956 -0.000136067 -0.000066200 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AuxInfo=1/0/N:11,12,13,14,29,30,25,27,26,28,20,19,21,23,22,24,18,17,6,7,15,16,10,9,8,5,2,3,4,1/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14,15,16)(19,20)(21,22)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:59SOO1O1NCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s5;s2;s1;s8s9;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18s19;s15;s16;s15;s16;s21;s22;s23;s24;s25s27;s26s28;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s2;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000290587 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H29NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.33739999999966 0 1 AuxInfo=1/0/N:11,12,13,14,29,30,25,27,26,28,20,19,21,23,22,24,18,17,6,7,15,16,10,9,8,5,2,3,4,1/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14,15,16)(19,20)(21,22)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:59SOO1O1NCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s5;s2;s1;s8s9;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18s19;s15;s16;s15;s16;s21;s22;s23;s24;s25s27;s26s28;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s2;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1925.inp" -scrdir="/scratch/" chk=000290587-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 000290587 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 32 16 16 16 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 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 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 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| 0.000404 0.000084 0.066291 0.022515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.674357e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3301.6313054740 366 848 366 113 113 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 59 59 59 1.00e+00 60 F C25H29NO3S 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 0 0 0 0 0 394.33739999999966 AuxInfo=1/0/N:11,12,13,14,29,30,25,27,26,28,20,19,21,23,22,24,18,17,6,7,15,16,10,9,8,5,2,3,4,1/E:(1,2,3,4)(5,6)(7,8,9,10)(13,14,15,16)(19,20)(21,22)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:59SOO1O1NCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s5;s2;s1;s8s9;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18s19;s15;s16;s15;s16;s21;s22;s23;s24;s25s27;s26s28;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s2;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2413841 0.1150119 0.0989088 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= 29403 NPrTT= 147869 LenC2= 25378 LenP2D= 76260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.01D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 350 350 350 351 351 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1645.75168632791 -1644.99573437185 0.755951956061 -1645.78591762167 -0.790183249815 -1644.52183099284 1.264086628825 -1646.44721230290 -1.925381310053 -1646.44740604455 -0.000193741655 -1646.60980023420 -0.162394189649 -1646.63152529533 -0.021725061132 -1646.63569681386 -0.004171518533 -1646.63633358877 -0.000636774903 -1646.63640636265 -0.000072773880 -1646.63640768929 -0.000001326643 -1646.63659608748 -0.000188398191 -1646.63661258152 -0.000016494035 -1646.63659751980 0.000015061719 -1646.63661440738 -0.000016887588 -1646.63661516247 -0.000000755083 -1646.63661517136 -0.000000008889 -1646.63661517325 -0.000000001896 -1646.63661517409 -0.000000000832 -1646.63661517413 -0.000000000049 -1646.63661517404 0.000000000093 -1646.63661517 22 1.639108003419e+03 -1.045456413900e+04 3.867188214928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425536 IEndB= 425536 NGot= 939524096 MDV= 939249523 LenX= 939249523 LenY= 939115126 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523136 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= 760000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 5.82D+02 6.74D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 2.07D+02 1.97D+00. 177 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 8.36D-01 8.87D-02. 177 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 3.14D-04 7.13D-04. 116 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 6.80D-08 1.77D-05. 11 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 9.34D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 3.81D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 838 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.830 -10.244 301.892 2.109 -3.003 258.553 605.013 4.206 596.384 -4.677 4.940 584.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20080.500S 2018-04-12T11:20:25.000+02:00 -88.30097 -18.76917 -18.76580 -18.73435 -14.04123 -9.98040 -9.96907 -9.95065 -9.95060 -9.94975 -9.93572 -9.93053 -9.92968 -9.92396 -9.91848 -9.91207 -9.91192 -9.91038 -9.90971 -9.90837 -9.90332 -9.90309 -9.90298 -9.90112 -9.90048 -9.89865 -9.89515 -9.88549 -9.88437 -9.88286 -7.89136 -5.91119 -5.90989 -5.90836 -0.97567 -0.91670 -0.87902 -0.84665 -0.80909 -0.78177 -0.77151 -0.72557 -0.72451 -0.71919 -0.69012 -0.68459 -0.67697 -0.67316 -0.66809 -0.63054 -0.62737 -0.61728 -0.61088 -0.57006 -0.55894 -0.55482 -0.54927 -0.54384 -0.53428 -0.51564 -0.50840 -0.48782 -0.47318 -0.46010 -0.45757 -0.44220 -0.43634 -0.43112 -0.42821 -0.41598 -0.41047 -0.40198 -0.40044 -0.39783 -0.39617 -0.39322 -0.39126 -0.38282 -0.38068 -0.37539 -0.37333 -0.36611 -0.36495 -0.36203 -0.34775 -0.34535 -0.34295 -0.33762 -0.33535 -0.32845 -0.32376 -0.31850 -0.31655 -0.31477 -0.31044 -0.30599 -0.30570 -0.29974 -0.29828 -0.29559 -0.28215 -0.26113 -0.26020 -0.24981 -0.24415 -0.23771 -0.23530 -0.23028 -0.22800 -0.22010 -0.21727 -0.20793 -0.20558 -0.09558 -0.08217 -0.06236 -0.04638 -0.04238 -0.03828 -0.03169 -0.02916 -0.01568 0.00500 0.06662 0.06992 0.08238 0.08346 0.08924 0.09071 0.09631 0.09776 0.10086 0.10556 0.11034 0.11349 0.11712 0.12058 0.12467 0.12835 0.13167 0.13319 0.13611 0.13633 0.13893 0.14556 0.14615 0.15114 0.15233 0.15754 0.16357 0.16482 0.16938 0.16963 0.17080 0.17500 0.17835 0.18182 0.19029 0.19880 0.20186 0.20412 0.21163 0.21277 0.21657 0.21889 0.22442 0.22780 0.23158 0.23520 0.24052 0.24399 0.24851 0.25657 0.26038 0.26573 0.26893 0.26970 0.27504 0.28013 0.28187 0.28502 0.29253 0.29949 0.30492 0.30828 0.31451 0.31737 0.32039 0.32041 0.32973 0.33340 0.33870 0.34338 0.34436 0.34897 0.35413 0.35626 0.36000 0.36469 0.36715 0.36864 0.37097 0.37487 0.37614 0.38117 0.38836 0.38960 0.39766 0.39824 0.40387 0.40754 0.41297 0.41821 0.42294 0.42542 0.42873 0.42930 0.43501 0.43706 0.44349 0.45768 0.46396 0.46744 0.47303 0.47595 0.48392 0.49167 0.50024 0.50375 0.51332 0.51753 0.52069 0.52371 0.53875 0.54434 0.55049 0.56492 0.57035 0.57712 0.58499 0.59147 0.60057 0.60319 0.60780 0.61441 0.61802 0.62985 0.63292 0.63851 0.64565 0.65392 0.66266 0.67026 0.68470 0.69129 0.69672 0.70434 0.71574 0.72584 0.73489 0.74550 0.75189 0.76427 0.77257 0.79313 0.80810 0.83514 0.83766 0.85358 0.85834 0.87564 0.88468 0.89353 0.90033 0.91699 0.91824 0.92869 0.93151 0.93681 0.94447 0.95028 0.95534 0.96195 0.98073 0.98365 0.99455 0.99810 1.00335 1.01554 1.03492 1.04434 1.05290 1.06555 1.07269 1.08236 1.09033 1.10150 1.11309 1.11730 1.12081 1.13043 1.14228 1.14878 1.15333 1.17559 1.17735 1.18835 1.19035 1.20831 1.21797 1.22472 1.23691 1.25185 1.26737 1.27592 1.29067 1.30424 1.32575 1.34059 1.36854 1.37913 1.39287 1.40035 1.40717 1.44129 1.47773 1.51073 1.52128 1.52409 1.54552 1.62275 1.84736 5.10814 5.17619 5.22807 7.47135 22.27493 22.37856 22.38957 22.47863 22.53100 22.55006 22.55875 22.56210 22.56978 22.57931 22.58493 22.62798 22.64486 22.65010 22.65715 22.65910 22.66720 22.68387 22.68801 22.69620 22.71057 22.75202 22.78217 22.78500 22.79357 31.48757 41.44182 41.47135 41.62638 191.72326 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 55 56 57 58 59 S O O O 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 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 H H H 0.871084 -0.469024 -0.551804 -0.514088 -0.363067 -0.034001 -0.019965 -0.129784 -0.212348 0.418842 -0.670204 -0.679067 -0.684763 -0.693579 0.326361 0.365330 -0.198509 -0.355047 -0.259651 -0.250928 -0.377423 -0.377859 -0.339852 -0.421914 -0.254899 -0.235505 -0.241979 -0.252602 -0.239196 -0.247017 0.262081 0.213610 0.218338 0.209102 0.236468 0.267350 0.221397 0.199757 0.204950 0.259934 0.214203 0.250447 0.210994 0.258660 0.295169 0.276437 0.243204 0.238658 0.373165 0.257007 0.276464 0.282873 0.262482 0.224738 0.227549 0.225709 0.226381 0.226112 0.229222 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O 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 C 0.871084 -0.095859 -0.551804 -0.514088 -0.363067 0.228080 0.193645 -0.129784 -0.212348 0.418842 -0.006296 0.009438 -0.005676 0.026523 0.326361 0.365330 0.096660 -0.078610 -0.016447 -0.012270 -0.120416 -0.101395 -0.056979 -0.159432 -0.030161 -0.007956 -0.016270 -0.026221 -0.013083 -0.017795 0.00000 -5.70539105e-01 6.42669808e-01 2.38863500e+00 3.63830275e+02 -1.02437198e+01 3.01892279e+02 2.10941418e+00 -3.00304929e+00 2.58553304e+02 -10.0668 -5.5994 -3.7759 -0.0003 -0.0002 0.0006 24.2743 31.5027 32.7845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0784 31.4838 32.5823 41.4020 51.4212 57.3133 67.8432 71.8164 82.9051 95.7805 104.6721 119.4112 126.7617 147.6115 174.9205 190.4790 193.0181 199.5908 206.5023 215.3971 225.2220 228.4802 239.5934 246.7915 262.3095 269.0483 274.9682 288.9057 293.4460 316.1758 329.0401 347.0692 372.3985 380.7226 393.6634 402.9130 405.5962 409.8826 430.0014 453.2748 474.7329 490.0926 514.5660 524.3606 538.1380 571.1172 578.1852 614.6694 615.7334 620.3408 632.4793 644.1439 694.1285 705.2790 708.4021 725.3671 751.7292 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