Gaussian 09 GINC-KIMIK2027 CBGUSER 000149871 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 425.20429999999965 0 1 AuxInfo=1/0/N:30,31,27,28,17,18,14,15,21,22,12,13,26,19,20,29,9,10,7,11,8,16,6,24,25,23,1,2,5,4,3/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2/rA:56ClClNNN2C3CC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3;s3;s7;s6;s6;s8s12;s8s13;s4;s11;s11;s1s9;s2s10;s16s17;s16s18;s4;s23;s5s24;s23;s24;s25;s5s26;s27;s28s30;s7;s7;s9;s9;s10;s10;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s4;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26945.inp" -scrdir="/scratch/" chk=000149871.chk nprocshared=4 mem=7GB #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 000149871 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 35 35 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 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 34.9688527 34.9688527 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 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 3 3 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 27 27 28 28 29 30 30 31 19 20 6 9 10 16 23 50 25 29 12 13 8 11 32 33 14 15 19 34 35 20 36 37 17 18 14 38 15 39 40 41 21 22 21 42 22 43 44 45 46 47 48 49 24 26 25 27 28 29 51 30 52 31 53 54 31 55 56 1.7814 1.7813 1.4106 1.4494 1.4493 1.4052 1.4149 1.0154 1.3463 1.3527 1.3949 1.3948 1.5155 1.4913 1.0992 1.0991 1.3829 1.3829 1.5205 1.0976 1.096 1.5206 1.0976 1.0959 1.3949 1.3948 1.3949 1.0853 1.3949 1.0854 1.0861 1.086 1.3975 1.3977 1.3949 1.0868 1.3949 1.0867 1.0926 1.0945 1.0926 1.0945 1.0872 1.0867 1.4015 1.3875 1.4106 1.4052 1.3921 1.3801 1.0841 1.3918 1.0865 1.3971 1.0885 1.0851 1.3894 1.0857 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 16 16 23 25 3 3 12 8 8 8 11 11 32 7 7 14 3 3 3 19 19 34 3 3 3 20 20 36 7 7 17 6 6 14 6 6 15 8 8 12 8 8 13 4 4 21 11 11 21 11 11 22 1 1 1 9 9 44 2 2 2 10 10 46 16 16 17 16 16 18 4 4 24 23 23 25 5 5 24 23 23 29 24 24 30 25 25 31 5 5 26 27 27 31 28 28 30 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 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 31 31 31 9 10 10 23 50 50 29 12 13 13 11 32 33 32 33 33 14 15 15 19 34 35 34 35 35 20 36 37 36 37 37 17 18 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118.5777 124.1161 115.0446 120.8382 119.5749 120.2211 120.2038 120.0125 119.9179 120.0695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 23 23 50 50 16 16 50 50 29 29 25 25 3 3 13 13 3 3 12 12 11 11 32 32 33 33 8 8 32 32 33 33 7 7 15 15 7 7 14 14 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 7 7 18 18 7 7 17 17 6 6 38 38 6 6 39 39 4 4 22 22 4 4 21 21 11 11 42 42 11 11 43 43 4 4 26 26 4 4 24 24 23 23 27 27 23 23 25 25 5 5 24 24 23 23 51 51 24 24 52 52 25 25 53 53 27 27 55 55 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 23 23 23 23 25 25 29 29 12 12 12 12 13 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 12 13 12 13 19 34 35 19 34 35 20 36 37 20 36 37 21 22 21 22 24 26 24 26 24 28 26 54 14 38 14 38 15 39 15 39 14 15 14 15 14 15 17 18 17 18 17 18 12 40 12 40 13 41 13 41 1 44 45 1 44 45 1 44 45 2 46 47 2 46 47 2 46 47 21 42 21 42 22 43 22 43 8 40 8 40 8 41 8 41 17 48 17 48 18 49 18 49 16 48 16 48 16 49 16 49 25 27 25 27 29 51 29 51 5 28 5 28 30 52 30 52 31 53 31 53 5 54 5 54 31 55 31 55 30 56 30 56 28 56 28 56 -30.6144 149.3487 150.0401 -29.9968 -60.2119 179.0353 63.0782 119.1417 -1.6111 -117.5682 -60.229 179.1115 63.1203 120.4173 -0.2421 -116.2334 149.9916 -30.0527 -22.2368 157.7189 150.0543 -29.9508 -37.7364 142.2585 -0.0038 179.998 0.0043 -179.615 179.9625 -1.2201 -0.0005 178.8168 -179.9561 -1.1801 0.0069 178.7829 -89.988 90.0097 33.476 -146.5263 146.5414 -33.4609 -89.9919 89.9907 146.8357 -33.1817 33.1966 -146.8209 179.9912 0.2113 -0.0064 -179.7863 -179.9849 0.2918 0.0128 -179.7106 -60.3722 61.0509 -178.7303 61.7274 -176.8496 -56.6307 175.961 -62.6159 57.6029 -60.3642 61.087 -178.7018 61.6672 -176.8816 -56.6704 175.9212 -62.6276 57.5836 179.9887 -0.0335 0.0061 179.9839 -179.9897 0.3881 -0.0072 -179.6293 0.0001 179.7843 -178.8738 0.9104 -0.0129 179.7158 -178.8481 0.8806 179.9626 -0.0915 0.0067 179.9527 -179.9636 -1.5124 -0.0077 178.4435 -0.0059 -179.9526 -179.984 0.0693 0.008 -178.4925 179.636 1.1355 179.9988 -0.0027 0.004 -179.9975 -179.9987 -1.6562 -0.0037 178.3387 -0.0002 179.998 -179.9986 -0.0004 -179.9997 -0.5906 -0.0013 179.4078 -179.9976 0.0074 0.0041 -179.9908 -0.0005 179.5978 -178.4056 1.1927 -0.0007 179.8647 -179.4375 0.4278 -0.0061 -179.9601 179.9889 0.0349 0.0043 179.9582 -179.8611 0.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 336 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 56 56 56 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= 29890 NPrTT= 150055 LenC2= 21185 LenP2D= 62979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 4.67D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00223 0.00379 0.00503 0.00610 0.01017 0.01164 0.01281 0.01475 0.01585 0.01758 0.01788 0.01885 0.01954 0.02028 0.02055 0.02070 0.02085 0.02105 0.02112 0.02128 0.02131 0.02144 0.02151 0.02156 0.02158 0.02169 0.02179 0.02181 0.02191 0.02194 0.02211 0.02223 0.02235 0.02251 0.02252 0.02268 0.02334 0.02354 0.02357 0.02723 0.02993 0.03635 0.04458 0.04795 0.04981 0.05347 0.05520 0.05569 0.05691 0.05764 0.06473 0.06559 0.09814 0.09994 0.10394 0.13219 0.13515 0.13869 0.14766 0.15307 0.15685 0.15931 0.15985 0.15993 0.15996 0.15998 0.15998 0.16000 0.16004 0.16008 0.16018 0.16040 0.16079 0.16090 0.16100 0.16170 0.16272 0.19882 0.21893 0.21984 0.22007 0.22044 0.22384 0.22478 0.22558 0.22821 0.22938 0.23007 0.23204 0.23723 0.23915 0.24310 0.24416 0.24511 0.24589 0.24871 0.25038 0.25348 0.25521 0.26533 0.26809 0.27645 0.28513 0.30716 0.31199 0.31318 0.33622 0.33806 0.33903 0.34022 0.34107 0.34219 0.34305 0.34344 0.34472 0.34555 0.34766 0.34871 0.34988 0.35145 0.35195 0.35216 0.35229 0.35272 0.35276 0.35318 0.35323 0.35367 0.35380 0.35419 0.35490 0.37350 0.38428 0.38959 0.39423 0.41922 0.42272 0.42422 0.42626 0.43558 0.43810 0.44008 0.44695 0.45154 0.45351 0.45527 0.45748 0.46131 0.46261 0.46422 0.46482 0.46567 0.46810 0.47035 0.47389 0.47903 0.48329 0.49814 0.51828 0.53491 0.55007 RFO step: Lambda=-1.34996705D-08. 1 2 3 0.00198228 0.00000138 0.00000000 0.00000065 0.00000006 0.00000006 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 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 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 3.58318 3.58248 2.66615 2.77420 2.77387 2.68571 2.64573 1.92922 2.63119 2.54940 2.70497 2.70104 2.88785 2.88581 2.09562 2.09567 2.67834 2.67388 2.90392 2.08365 2.09706 2.90300 2.08356 2.09772 2.68239 2.67658 2.65867 2.06710 2.66419 2.06690 2.07262 2.07462 2.68836 2.68224 2.65890 2.07159 2.66670 2.07338 2.07716 2.08152 2.07698 2.08149 2.07399 2.06653 2.74955 2.66336 2.73898 2.70631 2.70601 2.68990 2.06335 2.64367 2.07334 2.63946 2.06802 2.07328 2.70000 2.07005 2.07013 2.11257 2.11172 2.05878 2.25187 2.00619 2.02209 2.03002 2.12143 2.12356 2.03820 2.00960 1.91141 1.88947 1.89070 1.90970 1.84608 2.12282 2.11871 2.04119 2.00474 1.89729 1.92144 1.90880 1.87971 1.84522 2.00363 1.89722 1.92094 1.91031 1.88014 1.84505 2.11480 2.11529 2.05283 2.11603 2.10690 2.06026 2.11332 2.10823 2.06164 2.12769 2.08190 2.07359 2.12993 2.08337 2.06988 2.06506 2.14662 2.07022 2.11581 2.08191 2.08525 2.12723 2.08238 2.07349 1.93319 1.83256 1.83405 1.97122 1.94722 1.93735 1.93309 1.83178 1.83465 1.97095 1.94751 1.93761 2.10612 2.08541 2.09159 2.09404 2.09863 2.08993 2.07393 2.15452 2.05407 2.05539 2.15727 2.07051 2.15499 2.04939 2.07878 2.08787 2.11500 2.07898 2.11174 2.10572 2.06504 2.11114 2.04169 2.13034 2.18324 2.02322 2.07656 2.09888 2.09321 2.09100 2.09471 2.09817 2.09022 -0.00262 3.14107 -3.12743 0.01626 -1.36935 2.76930 0.75568 1.75596 -0.38857 -2.40220 -1.37763 2.75988 0.74678 1.78024 -0.36544 -2.37854 2.65136 -0.54547 -0.40230 2.68406 2.87440 -0.30733 -0.35580 2.74566 -0.00805 3.14091 -0.01544 -3.13706 3.14145 -0.00136 -0.00214 3.13823 -3.13812 0.00548 0.00548 -3.13412 -0.80756 2.36770 1.32763 -1.78030 -2.95065 0.22461 -0.88809 2.27913 -3.03435 0.13287 1.24415 -1.87181 -3.10292 0.04395 0.00643 -3.12989 3.10640 -0.03807 -0.00304 3.13568 -1.19531 0.85463 3.05130 0.94304 2.99298 -1.09354 2.94034 -1.29291 0.90376 -1.19155 0.85717 3.05420 0.94708 2.99580 -1.09035 2.94518 -1.28928 0.90775 -3.12858 0.03594 -0.01172 -3.13040 3.11861 -0.00979 0.00176 -3.12664 -0.00390 3.13243 3.13887 -0.00797 -0.00295 3.14150 3.13670 -0.00204 3.09377 -0.06099 0.00494 3.13337 -3.10089 0.00378 -0.01468 3.08999 0.00847 -3.11991 3.12710 -0.00128 0.01150 -3.09336 3.13996 0.03511 3.06160 -0.08642 -0.04217 3.09299 -3.08010 0.00538 0.02178 3.10726 0.03692 -3.11216 -3.09857 0.03554 3.11623 -0.06597 -0.03185 3.06914 3.12088 -0.01548 -0.01368 3.13315 0.00828 3.12934 -3.07836 0.04270 0.00567 3.13261 -3.09625 0.03070 -0.01286 -3.14046 3.12323 -0.00437 0.01717 -3.13835 -3.10980 0.01787 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00004 0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00005 -0.00002 0.00000 -0.00005 0.00001 -0.00005 0.00004 0.00005 0.00006 0.00007 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 0.00003 0.00008 0.00005 0.00009 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00006 -0.00005 3.58328 3.58254 2.66613 2.77423 2.77386 2.68574 2.64571 1.92922 2.63121 2.54939 2.70497 2.70106 2.88779 2.88586 2.09561 2.09567 2.67834 2.67390 2.90387 2.08365 2.09705 2.90296 2.08354 2.09776 2.68238 2.67659 2.65867 2.06711 2.66418 2.06690 2.07263 2.07462 2.68835 2.68224 2.65891 2.07158 2.66669 2.07339 2.07717 2.08151 2.07696 2.08149 2.07399 2.06653 2.74955 2.66337 2.73899 2.70630 2.70600 2.68990 2.06335 2.64367 2.07335 2.63947 2.06802 2.07328 2.70000 2.07005 2.07013 2.11248 2.11178 2.05881 2.25187 2.00618 2.02213 2.03001 2.12136 2.12363 2.03819 2.00954 1.91147 1.88951 1.89068 1.90968 1.84610 2.12280 2.11875 2.04117 2.00459 1.89735 1.92143 1.90889 1.87973 1.84523 2.00367 1.89715 1.92104 1.91022 1.88015 1.84504 2.11482 2.11526 2.05283 2.11603 2.10690 2.06026 2.11332 2.10824 2.06162 2.12770 2.08190 2.07357 2.12994 2.08336 2.06989 2.06504 2.14665 2.07022 2.11580 2.08191 2.08525 2.12723 2.08238 2.07349 1.93317 1.83255 1.83401 1.97112 1.94734 1.93740 1.93308 1.83176 1.83465 1.97098 1.94748 1.93764 2.10612 2.08540 2.09159 2.09404 2.09863 2.08993 2.07393 2.15452 2.05407 2.05539 2.15727 2.07051 2.15499 2.04939 2.07878 2.08787 2.11497 2.07900 2.11174 2.10572 2.06503 2.11114 2.04169 2.13034 2.18324 2.02322 2.07656 2.09888 2.09320 2.09101 2.09471 2.09816 2.09023 -0.00259 3.14096 -3.12818 0.01538 -1.36949 2.76910 0.75544 1.75656 -0.38803 -2.40169 -1.37715 2.76049 0.74738 1.77997 -0.36557 -2.37868 2.65128 -0.54551 -0.40275 2.68365 2.87431 -0.30744 -0.35551 2.74593 -0.00805 3.14092 -0.01542 -3.13705 3.14150 -0.00127 -0.00196 3.13845 -3.13817 0.00531 0.00530 -3.13441 -0.80904 2.36608 1.32612 -1.78195 -2.95208 0.22304 -0.88712 2.28009 -3.03341 0.13380 1.24510 -1.87087 -3.10316 0.04372 0.00633 -3.12998 3.10664 -0.03783 -0.00293 3.13580 -1.19597 0.85388 3.05063 0.94242 2.99227 -1.09416 2.93978 -1.29355 0.90320 -1.19144 0.85726 3.05433 0.94707 2.99577 -1.09034 2.94511 -1.28937 0.90770 -3.12857 0.03597 -0.01171 -3.13035 3.11861 -0.00979 0.00176 -3.12665 -0.00395 3.13238 3.13879 -0.00806 -0.00291 3.14153 3.13684 -0.00191 3.09381 -0.06097 0.00495 3.13336 -3.10093 0.00379 -0.01468 3.09004 0.00845 -3.11990 3.12705 -0.00130 0.01150 -3.09341 3.13997 0.03506 3.06165 -0.08637 -0.04211 3.09306 -3.08012 0.00536 0.02175 3.10722 0.03688 -3.11221 -3.09862 0.03548 3.11626 -0.06589 -0.03180 3.06923 3.12090 -0.01547 -0.01365 3.13317 0.00828 3.12934 -3.07835 0.04271 0.00566 3.13264 -3.09629 0.03069 -0.01284 -3.14046 3.12326 -0.00436 0.01714 -3.13836 -3.10986 0.01782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.009475 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.127905e-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 R58 R59 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 27 27 28 28 29 30 30 31 19 20 6 9 10 16 23 50 25 29 12 13 8 11 32 33 14 15 19 34 35 20 36 37 17 18 14 38 15 39 40 41 21 22 21 42 22 43 44 45 46 47 48 49 24 26 25 27 28 29 51 30 52 31 53 54 31 55 56 1.8961 1.8958 1.4109 1.468 1.4679 1.4212 1.4001 1.0209 1.3924 1.3491 1.4314 1.4293 1.5282 1.5271 1.109 1.109 1.4173 1.415 1.5367 1.1026 1.1097 1.5362 1.1026 1.1101 1.4195 1.4164 1.4069 1.0939 1.4098 1.0938 1.0968 1.0978 1.4226 1.4194 1.407 1.0962 1.4112 1.0972 1.0992 1.1015 1.0991 1.1015 1.0975 1.0936 1.455 1.4094 1.4494 1.4321 1.432 1.4234 1.0919 1.399 1.0972 1.3967 1.0944 1.0971 1.4288 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 16 16 23 25 3 3 12 8 8 8 11 11 32 7 7 14 3 3 3 19 19 34 3 3 3 20 20 36 7 7 17 6 6 14 6 6 15 8 8 12 8 8 13 4 4 21 11 11 21 11 11 22 1 1 1 9 9 44 2 2 2 10 10 46 16 16 17 16 16 18 4 4 24 23 23 25 5 5 24 23 23 29 24 24 30 25 25 31 5 5 26 27 27 31 28 28 30 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 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 31 31 31 9 10 10 23 50 50 29 12 13 13 11 32 33 32 33 33 14 15 15 19 34 35 34 35 35 20 36 37 36 37 37 17 18 18 14 38 38 15 39 39 12 40 40 13 41 41 21 22 22 21 42 42 22 43 43 9 44 45 44 45 45 10 46 47 46 47 47 17 48 48 18 49 49 24 26 26 25 27 27 24 28 28 29 51 51 30 52 52 31 53 53 26 54 54 31 55 55 30 56 56 121.0416 120.9925 117.9592 129.0227 114.9464 115.8575 116.3117 121.5487 121.6712 116.78 115.1419 109.5155 108.2589 108.3292 109.4177 105.7725 121.6288 121.3934 116.9513 114.8634 108.7068 110.0905 109.3659 107.6996 105.7234 114.7997 108.7025 110.0615 109.4528 107.7242 105.7137 121.1689 121.197 117.6185 121.2397 120.7163 118.0439 121.0841 120.7925 118.1233 121.9074 119.2842 118.8077 122.0362 119.368 118.5956 118.3193 122.9925 118.6147 121.2267 119.2844 119.476 121.8815 119.3118 118.8025 110.7639 104.9981 105.0835 112.9424 111.5673 111.0023 110.758 104.9535 105.1174 112.9271 111.5843 111.0168 120.6716 119.485 119.8391 119.9797 120.2425 119.7441 118.8276 123.4448 117.6895 117.7654 123.6023 118.6313 123.4719 117.4214 119.1054 119.626 121.1805 119.1167 120.9937 120.6487 118.318 120.9595 116.9802 122.0595 125.0902 115.9218 118.9784 120.257 119.9322 119.8055 120.0181 120.2162 119.7609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 23 23 50 50 16 16 50 50 29 29 25 25 3 3 13 13 3 3 12 12 11 11 32 32 33 33 8 8 32 32 33 33 7 7 15 15 7 7 14 14 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 7 7 18 18 7 7 17 17 6 6 38 38 6 6 39 39 4 4 22 22 4 4 21 21 11 11 42 42 11 11 43 43 4 4 26 26 4 4 24 24 23 23 27 27 23 23 25 25 5 5 24 24 23 23 51 51 24 24 52 52 25 25 53 53 27 27 55 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 23 23 23 23 25 25 29 29 12 12 12 12 13 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 12 13 12 13 19 34 35 19 34 35 20 36 37 20 36 37 21 22 21 22 24 26 24 26 24 28 26 54 14 38 14 38 15 39 15 39 14 15 14 15 14 15 17 18 17 18 17 18 12 40 12 40 13 41 13 41 1 44 45 1 44 45 1 44 45 2 46 47 2 46 47 2 46 47 21 42 21 42 22 43 22 43 8 40 8 40 8 41 8 41 17 48 17 48 18 49 18 49 16 48 16 48 16 49 16 49 25 27 25 27 29 51 29 51 5 28 5 28 30 52 30 52 31 53 31 53 5 54 5 54 31 55 31 55 30 56 30 56 28 56 28 -0.15 179.97 -179.1886 0.9314 -78.4579 158.6694 43.2973 100.6091 -22.2636 -137.6357 -78.9324 158.1294 42.7871 102.0001 -20.9381 -136.2804 151.9115 -31.2529 -23.0503 153.7852 164.6908 -17.6089 -20.3857 157.3147 -0.4614 179.961 -0.8849 -179.7403 179.9916 -0.0781 -0.1228 179.8075 -179.8008 0.3137 0.3138 -179.5718 -46.2697 135.6593 76.0674 -102.0036 -169.0596 12.8694 -50.8839 130.5845 -173.8557 7.6127 71.2848 -107.2469 -177.7845 2.518 0.3683 -179.3292 177.9835 -2.1812 -0.1739 179.6613 -68.4864 48.9668 174.8265 54.032 171.4851 -62.6551 168.4688 -74.0781 51.7817 -68.2709 49.112 174.993 54.2637 171.6466 -62.4724 168.7467 -73.8705 52.0105 -179.2542 2.059 -0.6717 -179.3585 178.6831 -0.5611 0.1011 -179.1432 -0.2237 179.4752 179.8442 -0.4569 -0.169 179.9945 179.7195 -0.117 177.26 -3.4944 0.2833 179.5289 -177.6678 0.2166 -0.8411 177.0433 0.4851 -178.7578 179.1695 -0.0735 0.6588 -177.2363 179.9067 2.0117 175.417 -4.9514 -2.416 177.2155 -176.4766 0.3081 1.2482 178.0329 2.1155 -178.3136 -177.5348 2.0361 178.5468 -3.7797 -1.8247 175.8488 178.8131 -0.887 -0.7836 179.5162 0.4746 179.2978 -176.3768 2.4464 0.3246 179.4856 -177.4019 1.7591 -0.7366 -179.9353 178.9481 -0.2505 0.9836 -179.8141 -178.1784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 425.20429999999965 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-0.04455 -0.34940 -0.47293 -0.55800 -0.12247 0.09343 -0.30890 0.07609 -0.78625 0.12082 -0.02223 -0.51217 -0.06371 -0.11002 -0.26534 0.17234 -0.00919 0.03950 0.02303 -0.08051 0.24876 0.03028 -0.05211 -0.12998 -1.15316 0.64725 -0.33303 -0.02694 0.25805 0.17074 -0.48512 -0.02564 -0.34323 0.39118 -0.12144 0.11407 0.06364 -0.17505 -0.04343 0.08304 0.00636 -0.01497 0.15482 -0.06125 0.44782 0.02205 0.08296 0.75813 -2.65869 -0.72329 1.50728 0.46701 0.72162 0.22803 0.16353 0.20709 0.48536 1.26938 -0.29945 0.47573 1.66507 0.29725 -0.18334 0.25252 -0.78054 -0.94029 -0.10138 -1.74940 -1.70908 0.61120 -0.15931 -0.45711 -0.00456 -0.00026 -0.00009 -0.00013 -0.00002 0.00032 -0.00012 -0.00019 -0.00028 -0.06713 -0.04196 0.00004 -0.07203 -0.00023 0.00010 -0.01682 -0.07062 0.01490 -0.01976 0.01489 0.00115 0.00082 -0.07825 -0.00028 -0.00230 -0.00721 -0.01910 -0.01585 0.02286 -0.01638 -0.04125 -0.06747 -0.00210 -0.00577 -0.00127 0.00758 -0.04689 0.00034 -0.00003 -0.00006 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1.8004 2.4878 -1.6944 3.5073 -196.6415 -205.6527 -178.6442 -25.8153 11.5534 -3.9934 -2.9954 -12.0066 15.0020 -25.8153 11.5534 -3.9934 -482.2852 119.1025 4.1717 -88.3678 22.2532 -38.4332 -25.4404 31.6295 -10.7746 6.2736 -31641.6266 -3974.5983 -1218.2279 -1179.7220 495.1023 350.4180 -104.3254 20.2584 -46.5199 -6203.2256 -5262.3794 -798.3518 -96.9088 56.5949 -2.3554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.20429999999965 AuxInfo=1/0/N:30,31,27,28,17,18,14,15,21,22,12,13,26,19,20,29,9,10,7,11,8,16,6,24,25,23,1,2,5,4,3/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2/rA:56ClClNNN2C3CC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3;s3;s7;s6;s6;s8s12;s8s13;s4;s11;s11;s1s9;s2s10;s16s17;s16s18;s4;s23;s5s24;s23;s24;s25;s5s26;s27;s28s30;s7;s7;s9;s9;s10;s10;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s4;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2596915 0.0328102 0.0324484 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= 324 324 324 324 325 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 29890 NPrTT= 150055 LenC2= 20145 LenP2D= 60078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 4.98D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 329 330 330 330 330 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -2087.92418166261 -2088.05184274479 -0.127661082179 -2088.21452431778 -0.162681572991 -2087.51059486086 0.703929456919 -2088.28582730363 -0.775232442761 -2088.35660666832 -0.070779364697 -2088.35973261930 -0.003125950981 -2088.35994652542 -0.000213906116 -2088.35999680957 -0.000050284147 -2088.36000550416 -0.000008694596 -2088.36061384297 -0.000608338808 -2088.36063092935 -0.000017086384 -2088.36063008043 0.000000848920 -2088.36063105809 -0.000000977653 -2088.36063109026 -0.000000032174 -2088.36063109268 -0.000000002421 -2088.36063109285 -0.000000000164 -2088.36063109292 -0.000000000069 -2088.36063109 18 2.081945174124e+03 -1.091271448362e+04 3.737048582829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 447302 IEndB= 447302 NGot= 939524096 MDV= 939235187 LenX= 939235187 LenY= 939093370 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. 7.08324581e-01 9.78765150e-01 -6.66636972e-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 55 56 17 17 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023181562 0.016093544 -0.027448959 -0.009710197 -0.028773755 0.024885142 0.004936530 -0.004624702 -0.000800060 -0.022154258 0.004482612 -0.016656391 0.011829655 -0.034510330 0.017351427 0.023544879 -0.021756544 -0.003615565 0.011589537 0.014341515 0.005529159 -0.029703642 0.030534767 0.005685689 -0.001361668 0.001423194 0.000469129 -0.001741178 0.001192758 0.000232218 0.011872646 0.006648928 0.002697802 -0.007974744 0.001154276 0.019551017 -0.005660451 0.010060832 -0.018050426 0.009428547 -0.011780841 0.008355278 0.010366109 -0.007439871 -0.011702405 -0.012100570 -0.017953408 0.006210072 -0.006021004 0.000831338 -0.006330461 -0.007196648 -0.004538083 0.002858813 -0.009306389 -0.012011277 0.033376711 0.005641712 0.015823346 -0.032460967 0.000839947 0.004447311 -0.013366177 0.003272045 -0.003243638 0.017213092 0.051626907 0.018348458 -0.002413560 -0.000528055 0.020010944 -0.012557851 0.002189829 0.002657711 -0.002748276 0.013496284 0.003309343 0.000622304 -0.012403568 0.014145349 -0.006947670 -0.038247195 -0.001585001 0.001867614 -0.022815330 -0.022958022 0.012695454 0.010511195 0.019327027 -0.010318804 -0.010158511 -0.021688843 0.010762780 -0.000607768 -0.000954608 0.006238839 0.001060792 0.002762380 -0.005745045 0.001159910 -0.001894235 -0.005313827 -0.003781184 -0.001688813 0.010805667 0.002830217 -0.001797194 0.004692974 -0.000335304 0.005602753 -0.010339916 0.004405489 -0.005721709 0.002217368 0.005827388 -0.003225638 -0.003594066 -0.003765179 0.001882740 0.005020252 -0.002467527 0.004899299 -0.003712103 0.004135844 0.003213581 -0.003284033 0.003057577 0.000804549 0.005438322 -0.005904085 0.002276910 -0.000810196 0.003555750 -0.001975698 0.005087865 -0.002583122 0.005324057 0.002147550 0.001400281 -0.002426295 -0.005847922 -0.003788974 -0.000991697 -0.006104346 -0.005842063 -0.002969351 0.001302736 -0.003954674 0.004810180 -0.004541624 0.005524118 0.002981898 -0.001438561 0.005714419 0.004161877 -0.000284746 0.001956125 -0.005360820 0.002470896 0.004183458 -0.006391802 0.002431403 -0.002743895 0.005572311 -0.002425794 -0.006281572 -0.000863616 0.000642178 0.051626907 0.011908102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2088.40486309669 -2088.40485908087 0.000004015826 -2088.40485806540 0.000001015468 -2088.40517918433 -0.000321118931 -2088.40518961538 -0.000010431047 -2088.40518527774 0.000004337642 -2088.40519022734 -0.000004949605 -2088.40519040388 -0.000000176540 -2088.40519040892 -0.000000005039 -2088.40519040903 -0.000000000114 -2088.40519040915 -0.000000000117 -2088.40519041 11 2.079767030047e+03 -1.068056477826e+04 3.621976537087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 447302 IEndB= 447302 NGot= 939524096 MDV= 939235187 LenX= 939235187 LenY= 939093370 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -100.691834 -100.691585 -14.042244 -14.029804 -13.984339 -9.968575 -9.963985 -9.963589 -9.959595 -9.953288 -9.953272 -9.953085 -9.939081 -9.931263 -9.926209 -9.917898 -9.916312 -9.914128 -9.913958 -9.911690 -9.911522 -9.911127 -9.910053 -9.907213 -9.906852 -9.906447 -9.905632 -9.905013 -9.904257 -9.904118 -9.903454 -9.170513 -9.170269 -6.996119 -6.995868 -6.982854 -6.982614 -6.982452 -6.982209 -0.887771 -0.880937 -0.853929 -0.787097 -0.778440 -0.778265 -0.771208 -0.764158 -0.732586 -0.709996 -0.701679 -0.685382 -0.683680 -0.678258 -0.673519 -0.673016 -0.650731 -0.620980 -0.589185 -0.583200 -0.578156 -0.569594 -0.561354 -0.551867 -0.546944 -0.527672 -0.515156 -0.501295 -0.491595 -0.481936 -0.466917 -0.465685 -0.452230 -0.435789 -0.431996 -0.428863 -0.424995 -0.413351 -0.410397 -0.403742 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0.291804 0.296243 0.303255 0.306487 0.310150 0.313210 0.316893 0.319273 0.325302 0.328760 0.333214 0.335804 0.337150 0.337790 0.342192 0.343249 0.349477 0.355055 0.357331 0.363337 0.366711 0.367807 0.369797 0.372127 0.373612 0.376800 0.381156 0.387050 0.390543 0.394425 0.399356 0.401867 0.404503 0.406662 0.418937 0.419346 0.420127 0.426738 0.429390 0.431961 0.435614 0.438851 0.441690 0.443483 0.450084 0.457581 0.464141 0.466395 0.468769 0.476072 0.479671 0.488807 0.492442 0.503210 0.507804 0.527689 0.540417 0.544119 0.552864 0.559444 0.562212 0.564468 0.578939 0.589108 0.596910 0.603395 0.608973 0.613370 0.616799 0.622360 0.628011 0.632382 0.638263 0.640655 0.649885 0.653470 0.667545 0.668031 0.684491 0.699739 0.701406 0.703682 0.707150 0.721765 0.736276 0.743506 0.753311 0.755852 0.763118 0.772448 0.784330 0.789868 0.795096 0.809251 0.861149 0.864858 0.876239 0.880887 0.886618 0.889115 0.904448 0.913207 0.917656 0.927134 0.933012 0.938830 0.944221 0.957312 0.959708 0.962489 0.969851 0.976907 0.986459 0.995048 1.004198 1.011032 1.017014 1.024676 1.037396 1.045705 1.054404 1.072043 1.094556 1.104377 1.110849 1.112322 1.125624 1.129216 1.141178 1.144856 1.150839 1.158343 1.160422 1.181312 1.198869 1.200466 1.212630 1.227221 1.231371 1.257012 1.305912 1.315417 1.377501 1.396756 1.404517 1.411319 1.447535 1.457794 1.479274 1.499731 1.500604 1.516694 1.576088 5.901549 5.902009 5.908923 5.917818 5.935195 5.936533 8.630961 8.684972 22.272388 22.306447 22.368355 22.471358 22.480255 22.480819 22.539254 22.547596 22.569524 22.572123 22.575486 22.580012 22.585385 22.615771 22.617226 22.627468 22.641834 22.671534 22.684641 22.695997 22.718369 22.732953 22.745700 22.777027 22.780589 22.794596 31.531149 31.555606 31.562932 217.501180 217.561036 137.017147 137.017145 22.045149 22.047007 22.046027 15.956216 15.957760 15.957783 15.957006 15.957918 15.958359 15.957217 15.954007 15.955259 15.952832 15.954562 15.955555 15.955733 15.954440 15.955864 15.954335 15.954600 15.954518 15.956114 15.955204 15.953606 15.954573 15.954232 15.954283 15.954528 15.954209 21.398301 21.398293 20.479923 20.479923 20.497080 20.497065 20.497735 20.497726 1.840569 1.785920 1.830396 1.522569 1.990896 2.031670 1.620369 2.154937 1.656058 1.655843 2.018666 1.641735 1.656037 1.753481 1.668181 1.673558 1.879529 1.672142 1.602833 1.732373 1.544864 1.513513 1.518531 1.471702 1.496488 1.520375 1.366892 1.297333 1.370413 1.267554 1.170410 1.420037 1.289433 1.264286 1.239442 1.201624 1.251501 1.263379 1.324629 1.400907 1.317633 1.309771 1.397978 1.308755 1.371759 1.305359 1.235538 1.304846 1.321646 1.253894 1.280705 1.429048 1.422865 1.225264 1.202915 1.573378 1.274357 1.478653 1.368862 1.425162 1.412210 1.395336 1.206158 1.429466 1.286885 1.401067 1.893656 2.330072 2.303484 2.295777 1.486790 1.539697 1.136672 1.186259 1.144405 1.264090 1.885804 1.552301 1.584693 1.509776 1.385714 1.456107 1.728264 1.532834 2.338454 1.960079 1.606064 1.701463 1.501856 1.528710 1.528681 1.327034 1.377650 1.259097 1.532544 1.252971 1.167998 1.280409 1.294955 1.240194 1.380204 1.305882 1.309153 1.247800 1.613304 1.486147 1.348488 1.342905 1.257190 1.266130 1.461838 1.386479 1.337563 1.424071 1.319316 1.468623 1.543116 1.455514 1.380965 1.324437 1.335472 1.357127 1.371130 1.349908 1.375857 1.226951 1.151090 1.173358 1.255790 1.234093 1.353268 1.254750 1.332838 1.283136 1.301213 1.326652 1.504462 1.450462 1.735469 1.303034 1.404367 1.425984 1.366401 1.469616 1.581816 1.706275 1.479907 1.493123 1.533341 1.620171 1.894756 1.921245 1.656962 1.486216 1.744258 1.823897 1.813734 1.566877 1.779587 1.633639 1.878222 1.805667 1.673213 2.080658 1.849210 1.550458 1.900566 1.843486 1.625359 1.946689 1.653261 1.680656 1.989350 1.886301 2.071168 2.037922 2.059352 1.888771 1.880333 1.891244 2.156524 1.905964 1.832293 1.861570 1.936997 1.880040 1.962774 2.041014 1.833414 2.265370 1.897297 2.092198 1.818826 2.115532 2.001082 2.124638 1.953743 1.804861 1.974458 1.926721 1.733622 1.931485 2.167009 2.758165 2.691062 2.245832 2.226531 2.406584 2.169027 2.920940 2.472849 2.565479 2.369070 3.072658 3.000182 2.605644 3.256938 2.326881 2.567333 2.457863 2.415623 2.286907 2.056600 2.114665 2.802856 2.887234 2.657805 2.404502 2.397745 3.165930 2.369117 2.383856 3.186560 2.221588 2.593036 2.546162 2.025380 2.462320 2.139782 2.834443 2.991596 2.668928 2.798009 3.003207 2.989604 2.981587 2.665035 2.896929 2.876070 2.854980 2.971911 2.816888 2.961865 2.875670 2.762834 3.005995 2.878826 2.874050 2.857329 2.874169 2.959525 3.032091 2.997659 3.033413 2.904389 3.061090 2.921814 2.824590 2.645534 2.679993 2.861831 2.696436 2.673497 2.746088 2.840476 2.851157 2.825865 2.788290 2.679603 2.729321 2.746950 2.754451 2.629357 2.664267 2.712193 2.775731 2.845556 2.974278 2.816586 2.947794 2.868087 2.845087 2.913808 3.060479 3.382058 3.339358 3.942204 4.128089 16.521695 16.521676 16.551697 16.563883 16.533303 16.523387 34.749360 34.772469 57.410825 57.410701 57.406711 57.408592 57.407532 57.407297 57.411471 57.405912 57.404502 57.402953 57.399749 57.408725 57.394765 57.406862 57.384489 57.400201 57.393723 57.399545 57.399189 57.387686 57.394893 57.393609 57.400359 57.380008 57.381853 57.383433 80.070177 80.070114 80.068910 561.679288 561.744794 2.079767030047D+03 PT27013.800S 2017-07-24T18:16:43.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22407 0.97353 1.01235 1.08083 0.91633 1.79604 1.79970 1.79300 0.22798 0.22775 0.22803 0.83711 0.88272 0.80039 0.81800 0.90647 0.74037 0.74381 1.22407 0.97354 1.01235 1.08088 0.91643 1.80177 1.79216 1.79480 0.22761 0.22820 0.22795 0.90861 0.78886 0.82270 0.95213 0.73210 0.77968 1.15900 0.83124 0.79851 0.72029 1.06670 1.11301 0.94565 0.21473 0.26623 0.05294 1.15901 0.83123 0.80816 0.76319 1.01172 1.07364 1.06099 0.20571 0.30125 0.30381 1.15968 0.83035 0.88325 0.73768 0.99370 1.05692 0.90086 -0.01483 0.20551 0.26879 1.17433 0.81400 0.76457 0.29583 0.82559 0.83066 0.94792 -0.00467 -0.01497 -0.13874 1.17416 0.81408 0.71669 0.76757 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22405 0.97390 1.01244 1.08082 0.92757 1.78368 1.80150 1.80227 0.22922 0.22793 0.22775 0.67622 0.90185 0.91238 0.60239 0.95578 0.98488 0.74383 1.22405 0.97390 1.01244 1.08081 0.92759 1.80294 1.78303 1.80149 0.22786 0.22925 0.22780 0.91963 0.66821 0.90248 0.98667 0.58596 0.97021 1.15906 0.83121 0.80446 0.72127 0.99236 0.99055 1.11830 0.09977 0.09872 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0.12450 0.22214 0.06558 1.17443 0.81411 0.76827 0.50698 0.86896 0.76093 0.94948 0.14929 0.22118 0.16942 1.17441 0.81412 0.75357 0.54106 0.90516 0.77527 0.92428 0.01714 0.21734 0.14811 1.17442 0.81415 0.75582 0.53349 0.92644 0.77094 0.90684 0.13801 0.21515 -0.01085 0.51113 0.26301 0.51063 0.26557 0.51040 0.21575 0.51076 0.25389 0.51030 0.21582 0.51054 0.25467 0.51937 0.26046 0.51946 0.26094 0.51570 0.24587 0.51701 0.25477 0.51469 0.24004 0.51621 0.24891 0.51015 0.20013 0.50955 0.22817 0.51036 0.20094 0.50960 0.22860 0.51514 0.25550 0.51532 0.21527 0.49776 0.19788 0.51381 0.22832 0.51854 0.27905 0.51174 0.22666 0.51718 0.24868 0.51602 0.25605 0.51544 0.25319 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 Cl Cl 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.068459 -0.068144 -0.131643 -0.506225 -0.040713 0.441259 -0.719259 0.528328 -0.421141 -0.418339 0.520822 -0.363358 -0.364036 -0.408828 -0.496415 0.459443 -0.359485 -0.466006 -0.553871 -0.555514 -0.452942 -0.392501 0.348489 0.228476 -0.039587 -0.331690 -0.360596 -0.305176 -0.383058 -0.270467 -0.224417 0.225863 0.223801 0.273849 0.235354 0.273875 0.234783 0.220163 0.219600 0.238431 0.228225 0.245274 0.234886 0.289723 0.262281 0.288695 0.261803 0.229365 0.269414 0.304355 0.257875 0.202403 0.261601 0.234135 0.227926 0.231375 0.00000 7.50776473e-01 6.31411090e-01 -1.13476549e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9083 1.6049 -2.8843 3.8127 -215.9704 -197.4603 -195.7407 5.0814 14.4920 -6.4351 -12.9132 5.5968 7.3164 5.0814 14.4920 -6.4351 -447.7018 91.1843 -2.7163 -87.4093 119.0787 -261.5891 -136.6018 65.1144 27.1725 -77.9315 -38004.3420 -2678.5375 -3155.5557 2105.5671 1672.1224 1150.6049 -102.0436 1662.9547 -126.7731 -7028.9974 -7177.6402 -1028.9254 -278.7202 624.6868 528.2583 0 -2088.4051904 9.884E-9 5.639E-6 -9.6006658,4.1610935,5.4395724,3.7779172,10.7744447,-4.7843433 C01 [X(C26H25Cl2N3)] 0.7507765 0.6314111 -1.1347655 @ 0.000007456 -0.000003502 0.000002908 -0.000002129 0.000000802 0.000001926 0.000014046 0.000014171 0.000016742 -0.000003058 -0.000014062 -0.000002397 -0.000003228 -0.000002168 -0.000003563 -0.000002976 -0.000018687 -0.000004375 0.000010120 0.000002810 0.000003535 -0.000013850 -0.000004275 0.000012585 -0.000006397 -0.000015837 -0.000003514 -0.000018569 -0.000000793 -0.000009000 0.000002288 -0.000001386 -0.000003786 0.000005719 -0.000001987 -0.000001553 -0.000005919 0.000011031 -0.000001214 0.000001569 0.000002992 -0.000002347 0.000010941 -0.000000583 -0.000001236 0.000000633 0.000008357 0.000003201 0.000000279 0.000002196 0.000002968 -0.000002234 -0.000002380 0.000005317 -0.000015820 -0.000008695 -0.000002039 0.000001236 -0.000002689 0.000001686 0.000001605 -0.000001012 -0.000000754 0.000003497 0.000002217 0.000000893 -0.000002750 0.000006611 -0.000006472 0.000011427 0.000006650 -0.000014342 -0.000006272 -0.000003790 0.000003481 -0.000004478 -0.000005425 0.000008480 -0.000001406 0.000002092 0.000002798 0.000000195 0.000002642 -0.000004631 0.000000199 -0.000000053 -0.000004124 -0.000001611 0.000005905 -0.000003553 -0.000000163 0.000002919 -0.000006510 -0.000001094 -0.000003796 0.000005172 0.000001283 0.000000320 0.000004317 0.000001378 -0.000003388 -0.000003031 0.000000238 0.000003924 0.000000662 -0.000006387 -0.000003315 -0.000005771 0.000010537 0.000007258 0.000002936 0.000002724 -0.000006955 0.000002132 0.000000658 0.000005154 0.000009567 -0.000000868 -0.000003151 0.000001785 0.000000377 0.000000793 0.000004184 0.000001968 0.000001932 0.000001221 0.000000259 -0.000001098 0.000003030 -0.000002367 -0.000001424 -0.000001682 -0.000000433 -0.000003249 0.000001699 0.000005500 -0.000002999 0.000003233 0.000003620 0.000005512 0.000006811 0.000000208 0.000003836 -0.000001440 0.000000052 -0.000000595 0.000001130 -0.000000498 0.000009213 -0.000002531 -0.000000814 -0.000001880 -0.000004758 0.000003616 0.000003413 -0.000003682 -0.000000779 0.000000890 -0.000004889 -0.000001554 -0.000003787 -0.000003236 0.000002652 0.000005075 -0.000003901 -0.000000628 0.000004250 -0.000004067 425.20429999999965 AuxInfo=1/0/N:30,31,27,28,17,18,14,15,21,22,12,13,26,19,20,29,9,10,7,11,8,16,6,24,25,23,1,2,5,4,3/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2/rA:56ClClNNN2C3CC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3;s3;s7;s6;s6;s8s12;s8s13;s4;s11;s11;s1s9;s2s10;s16s17;s16s18;s4;s23;s5s24;s23;s24;s25;s5s26;s27;s28s30;s7;s7;s9;s9;s10;s10;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s4;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000149871 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C26H25Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 425.20429999999965 0 1 AuxInfo=1/0/N:30,31,27,28,17,18,14,15,21,22,12,13,26,19,20,29,9,10,7,11,8,16,6,24,25,23,1,2,5,4,3/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2/rA:56ClClNNN2C3CC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3;s3;s7;s6;s6;s8s12;s8s13;s4;s11;s11;s1s9;s2s10;s16s17;s16s18;s4;s23;s5s24;s23;s24;s25;s5s26;s27;s28s30;s7;s7;s9;s9;s10;s10;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s4;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25715.inp" -scrdir="/scratch/" chk=000149871-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 000149871 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 35 35 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 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 34.9688527 34.9688527 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 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 3 3 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000060 0.079462 0.023072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.279782e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2890.4159935269 376 868 376 118 118 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 56 56 56 1.00e+00 60 F C26H25Cl2N3 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 0 425.20429999999965 AuxInfo=1/0/N:30,31,27,28,17,18,14,15,21,22,12,13,26,19,20,29,9,10,7,11,8,16,6,24,25,23,1,2,5,4,3/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.2/rA:56ClClNNN2C3CC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3;s3;s7;s6;s6;s8s12;s8s13;s4;s11;s11;s1s9;s2s10;s16s17;s16s18;s4;s23;s5s24;s23;s24;s25;s5s26;s27;s28s30;s7;s7;s9;s9;s10;s10;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s4;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2596915 0.0328102 0.0324484 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= 29890 NPrTT= 150055 LenC2= 20145 LenP2D= 60078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 4.98D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 326 327 327 327 328 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -2088.00705170493 -2088.10507058316 -0.098018878223 -2088.24422567806 -0.139155094903 -2087.73602856602 0.508197112044 -2088.35893029140 -0.622901725381 -2088.39985691275 -0.040926621355 -2088.40435616696 -0.004499254205 -2088.40480887409 -0.000452707135 -2088.40482887760 -0.000020003505 -2088.40483860596 -0.000009728366 -2088.40509289256 -0.000254286599 -2088.40510566426 -0.000012771703 -2088.40510472317 0.000000941092 -2088.40510579727 -0.000001074094 -2088.40510582559 -0.000000028323 -2088.40510582688 -0.000000001294 -2088.40510582702 -0.000000000140 -2088.40510582709 -0.000000000062 -2088.40510583 18 2.079767498689e+03 -1.068056605580e+04 3.621977457755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 447922 IEndB= 447922 NGot= 939524096 MDV= 939234567 LenX= 939234567 LenY= 939092750 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523156 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= 550000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 3.04D-14 1.00D-09 XBig12= 1.11D+03 1.71D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 3.04D-14 1.00D-09 XBig12= 2.42D+02 3.46D+00. 168 vectors produced by pass 2 Test12= 3.04D-14 1.00D-09 XBig12= 1.10D+00 9.32D-02. 168 vectors produced by pass 3 Test12= 3.04D-14 1.00D-09 XBig12= 4.68D-04 1.31D-03. 120 vectors produced by pass 4 Test12= 3.04D-14 1.00D-09 XBig12= 9.40D-08 2.24D-05. 13 vectors produced by pass 5 Test12= 3.04D-14 1.00D-09 XBig12= 1.28D-11 2.72D-07. 3 vectors produced by pass 6 Test12= 3.04D-14 1.00D-09 XBig12= 4.82D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 808 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 355.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.672 9.553 288.194 -45.794 -4.898 247.952 836.217 43.895 606.677 -104.831 -16.322 471.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10563.600S 2017-07-26T13:10:18.000+02:00 -100.69180 -100.69158 -14.04225 -14.02980 -13.98432 -9.96857 -9.96397 -9.96359 -9.95959 -9.95329 -9.95327 -9.95308 -9.93908 -9.93124 -9.92622 -9.91789 -9.91631 -9.91412 -9.91396 -9.91168 -9.91152 -9.91113 -9.91006 -9.90721 -9.90685 -9.90643 -9.90563 -9.90501 -9.90425 -9.90411 -9.90344 -9.17048 -9.17027 -6.99609 -6.99587 -6.98282 -6.98261 -6.98242 -6.98221 -0.88777 -0.88094 -0.85392 -0.78710 -0.77843 -0.77827 -0.77120 -0.76416 -0.73258 -0.70999 -0.70168 -0.68538 -0.68368 -0.67826 -0.67352 -0.67301 -0.65073 -0.62098 -0.58918 -0.58320 -0.57815 -0.56959 -0.56135 -0.55187 -0.54694 -0.52767 -0.51516 -0.50129 -0.49160 -0.48194 -0.46692 -0.46568 -0.45223 -0.43579 -0.43199 -0.42886 -0.42499 -0.41335 -0.41040 -0.40374 -0.40335 -0.40219 -0.39454 -0.39056 -0.38736 -0.38398 -0.38265 -0.37558 -0.37357 -0.37165 -0.36856 -0.36276 -0.36051 -0.35576 -0.34392 -0.34071 -0.33519 -0.32911 -0.32142 -0.31841 -0.31600 -0.30969 -0.30546 -0.30280 -0.29924 -0.29366 -0.26692 -0.26173 -0.25733 -0.25677 -0.25355 -0.24685 -0.23437 -0.22976 -0.22666 -0.21607 -0.19698 -0.17955 -0.17020 -0.07958 -0.04994 -0.04798 -0.04192 -0.03655 -0.03415 -0.03030 -0.02249 -0.00809 0.03620 0.05069 0.06949 0.07726 0.08334 0.08451 0.08642 0.09332 0.09671 0.10225 0.10399 0.10925 0.11128 0.11507 0.11820 0.12528 0.12885 0.13029 0.13302 0.13505 0.14166 0.14212 0.14597 0.14841 0.15400 0.15847 0.16026 0.16427 0.16591 0.16746 0.17005 0.17176 0.17611 0.18596 0.19064 0.19390 0.19855 0.20172 0.20849 0.21757 0.22208 0.22645 0.23551 0.23724 0.24160 0.24183 0.24367 0.24431 0.24838 0.26026 0.26632 0.26788 0.27529 0.27896 0.28085 0.28250 0.28989 0.29182 0.29627 0.30328 0.30653 0.31015 0.31322 0.31692 0.31928 0.32533 0.32879 0.33324 0.33582 0.33716 0.33782 0.34220 0.34327 0.34948 0.35507 0.35737 0.36333 0.36671 0.36783 0.36978 0.37216 0.37361 0.37683 0.38129 0.38706 0.39058 0.39445 0.39936 0.40187 0.40450 0.40669 0.41896 0.41933 0.42010 0.42676 0.42938 0.43194 0.43563 0.43885 0.44171 0.44350 0.45012 0.45757 0.46417 0.46640 0.46876 0.47607 0.47970 0.48881 0.49249 0.50323 0.50780 0.52777 0.54047 0.54412 0.55286 0.55947 0.56223 0.56449 0.57897 0.58915 0.59693 0.60342 0.60898 0.61339 0.61684 0.62237 0.62804 0.63240 0.63829 0.64062 0.64986 0.65345 0.66757 0.66807 0.68449 0.69976 0.70140 0.70369 0.70715 0.72177 0.73631 0.74351 0.75323 0.75587 0.76311 0.77246 0.78433 0.78978 0.79508 0.80926 0.86114 0.86485 0.87625 0.88088 0.88662 0.88912 0.90444 0.91320 0.91766 0.92716 0.93302 0.93883 0.94424 0.95732 0.95973 0.96249 0.96986 0.97691 0.98648 0.99503 1.00421 1.01104 1.01703 1.02466 1.03737 1.04578 1.05446 1.07205 1.09457 1.10438 1.11084 1.11232 1.12563 1.12920 1.14118 1.14490 1.15083 1.15834 1.16043 1.18132 1.19888 1.20049 1.21264 1.22723 1.23138 1.25702 1.30590 1.31544 1.37753 1.39675 1.40452 1.41132 1.44753 1.45781 1.47927 1.49976 1.50061 1.51670 1.57609 5.90156 5.90200 5.90897 5.91785 5.93523 5.93652 8.63098 8.68499 22.27239 22.30645 22.36835 22.47136 22.48027 22.48082 22.53925 22.54761 22.56953 22.57213 22.57549 22.58002 22.58539 22.61578 22.61723 22.62747 22.64184 22.67154 22.68465 22.69600 22.71837 22.73296 22.74570 22.77703 22.78059 22.79460 31.53115 31.55561 31.56295 217.50120 217.56105 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 Cl Cl 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.068397 -0.068221 -0.131611 -0.506248 -0.040888 0.441190 -0.719242 0.528504 -0.421033 -0.418524 0.520870 -0.363323 -0.364033 -0.408941 -0.496516 0.459495 -0.359563 -0.466029 -0.553892 -0.555409 -0.452952 -0.392564 0.348763 0.228192 -0.039166 -0.331837 -0.360602 -0.305247 -0.382945 -0.270444 -0.224405 0.225842 0.223787 0.273802 0.235391 0.273910 0.234825 0.220203 0.219565 0.238430 0.228265 0.245275 0.234902 0.289720 0.262275 0.288657 0.261789 0.229361 0.269408 0.304351 0.257882 0.202390 0.261630 0.234105 0.227901 0.231349 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 31 Cl Cl 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 C C -0.068397 -0.068221 -0.131611 -0.201897 -0.040888 0.441190 -0.269612 0.528504 0.088161 0.090210 0.520870 -0.143120 -0.144469 -0.170511 -0.268252 0.459495 -0.114287 -0.231127 -0.001897 -0.004962 -0.223591 -0.123155 0.348763 0.228192 -0.039166 -0.073955 -0.158212 -0.043617 -0.148840 -0.042543 0.006944 0.00000 -7.95355927e-01 -1.15277385e+00 5.36363177e-01 5.31671976e+02 9.55331769e+00 2.88193945e+02 -4.57940090e+01 -4.89780387e+00 2.47952383e+02 -9.9320 -1.8949 -0.0013 -0.0010 0.0007 3.7942 6.7792 7.9000 12.6485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7156 7.1880 12.4959 29.2617 31.4477 40.0971 46.7678 63.5159 73.8775 80.6522 88.6000 98.4941 117.1567 124.8952 143.1866 173.8632 180.4915 198.0096 201.5146 239.2953 254.2783 279.1703 324.0634 328.4869 348.9576 362.4426 375.9830 407.4097 412.4006 413.5383 427.3355 433.9315 448.6895 473.1459 485.8216 501.8995 509.6941 512.3666 519.7278 526.9923 546.2028 578.2601 591.5651 599.4921 604.2279 625.2266 637.6030 638.7639 653.2771 670.8296 712.5865 719.9786 748.3447 761.7519 778.4356 789.7604 800.0988 804.3261 806.1042 812.0097 826.3900 827.8735 841.3900 859.6416 866.0385 868.6872 870.0011 877.9071 917.5673 920.7180 944.7244 946.2574 951.1432 954.6901 958.1693 966.0060 971.9009 993.2832 999.5017 1006.2715 1006.6803 1023.0360 1029.7673 1047.4310 1048.0793 1088.9927 1120.7747 1134.7523 1145.0270 1158.9453 1170.9799 1176.4651 1180.9967 1186.3845 1191.9402 1198.9116 1212.9366 1223.3772 1231.1003 1232.4141 1240.1752 1261.0946 1264.6879 1285.7524 1293.4362 1293.8791 1305.2230 1323.7965 1334.5656 1344.0833 1353.3286 1355.8411 1364.0132 1377.9095 1382.4897 1385.7343 1397.6845 1415.0789 1427.7830 1435.2270 1438.6890 1440.7848 1448.5848 1461.3926 1462.6432 1482.5379 1488.5161 1509.7971 1520.8544 1529.7932 1555.5715 1568.1798 1584.4659 1593.7968 1621.8849 1626.1724 1633.4031 2963.4109 2967.1678 2972.0081 3007.5656 3053.6374 3054.1321 3070.8356 3077.4248 3111.7422 3111.8973 3113.6430 3119.0527 3120.8967 3123.3917 3135.9746 3141.2795 3143.2284 3143.6990 3154.7104 3154.9027 3159.9266 3163.8062 3171.3893 3180.9192 3544.3855 8.2170 5.6684 7.7253 8.5761 9.8130 5.5243 5.6412 4.9736 4.8255 5.4606 4.5133 4.4248 4.0907 3.9389 4.6333 4.4942 4.4621 4.8421 5.6694 4.1562 5.6864 4.6355 2.9424 4.8976 3.5219 2.6564 3.2125 3.2730 3.1448 3.0724 3.2866 2.7641 2.9276 3.2829 2.3099 2.8268 4.1690 3.8605 1.8903 3.2991 3.2273 4.4156 3.3802 4.8632 4.3611 5.1109 6.4272 5.4071 4.0946 3.4944 3.3053 3.5457 4.4693 1.5061 3.3095 2.9865 3.0159 1.5698 3.2207 1.6881 3.1644 1.4452 1.9025 1.4621 2.4337 1.8240 2.0319 3.8673 1.5039 1.8315 1.5099 1.9709 1.3991 1.3579 1.4019 1.6136 1.3577 1.3302 3.1061 1.8665 2.9357 2.8239 2.7063 2.2901 1.8395 2.5645 1.4091 1.5202 1.3798 1.1491 1.3937 1.1837 1.8164 1.1788 1.1489 1.6503 1.5328 1.9317 1.8501 1.3317 2.0309 1.5147 2.2204 1.6790 1.2804 1.9987 1.2006 1.6377 1.4352 2.1480 1.3497 1.5648 2.5562 4.3435 3.5924 1.6768 3.6846 3.2311 2.5749 2.5912 1.1173 1.1358 2.4070 1.1213 1.1375 2.2599 1.1519 2.8731 2.6079 3.7160 5.4378 6.5362 6.4875 4.0341 6.0391 6.3628 6.3323 1.0597 1.0690 1.0691 1.1003 1.0584 1.0580 1.0925 1.0923 1.0891 1.0868 1.0878 1.0900 1.0897 1.0882 1.0884 1.0959 1.1099 1.1097 1.0944 1.0931 1.0937 1.0946 1.0992 1.0933 1.0748 0.0001 0.0002 0.0007 0.0043 0.0057 0.0052 0.0073 0.0118 0.0155 0.0209 0.0209 0.0253 0.0331 0.0362 0.0560 0.0800 0.0856 0.1119 0.1356 0.1402 0.2166 0.2129 0.1821 0.3114 0.2527 0.2056 0.2676 0.3201 0.3151 0.3096 0.3536 0.3067 0.3473 0.4330 0.3212 0.4195 0.6381 0.5971 0.3008 0.5398 0.5673 0.8699 0.6969 1.0298 0.9381 1.1771 1.5395 1.2999 1.0296 0.9265 0.9889 1.0829 1.4747 0.5149 1.1816 1.0975 1.1375 0.5983 1.2330 0.6558 1.2733 0.5836 0.7935 0.6366 1.0754 0.8109 0.9061 1.7561 0.7460 0.9148 0.7940 1.0398 0.7457 0.7292 0.7583 0.8871 0.7556 0.7732 1.8283 1.1135 1.7528 1.7413 1.6909 1.4803 1.1905 1.7918 1.0428 1.1533 1.0658 0.9094 1.1260 0.9652 1.4926 0.9775 0.9617 1.3976 1.3287 1.7034 1.6520 1.1917 1.8404 1.4193 2.0924 1.6353 1.2621 1.9714 1.2051 1.6910 1.5060 2.2863 1.4565 1.6949 2.8021 4.8589 4.0454 1.8971 4.2409 3.8121 3.0926 3.1448 1.3625 1.3892 2.9759 1.4109 1.4338 2.9265 1.5037 3.8587 3.5540 5.1237 7.7527 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15.8778 1.7291 115.4715 27.8174 192.6517 21.2062 9.7951 13.8221 18.7641 131.9958 2.3817 7.0513 51.4635 4.0897 14.2079 2.4120 7.9054 34.2404 7.2296 1.2245 259.6174 318.2676 479.5153 168.9673 22.1013 185.7813 19.6077 12.8731 40.0777 117.5816 39.3492 43.8601 15.8514 13.5458 33.3631 5.7460 1.7499 9.4481 19.1811 11.1074 19.2822 24.7156 25.1464 23.6023 12.6493 14.7649 16.2297 27.9526 20.2404 30.1501 15.3783 10.2462 27.0588 8.6608 14.7648 17 17 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.14 -0.11 0.16 0.20 0.04 -0.15 0.00 0.00 0.00 -0.02 0.00 0.02 0.01 -0.07 -0.09 0.00 0.03 0.00 -0.01 0.12 0.02 -0.01 0.10 0.02 -0.05 0.06 0.05 0.05 -0.09 -0.06 -0.01 0.09 0.01 -0.04 0.10 0.04 0.03 -0.01 -0.03 -0.04 0.13 0.04 0.03 0.03 -0.02 -0.02 0.03 0.01 -0.02 0.06 0.04 0.00 0.10 -0.02 -0.13 0.03 0.13 0.16 -0.07 -0.14 -0.02 0.03 0.04 -0.01 0.07 -0.02 -0.01 -0.02 -0.02 -0.01 -0.05 0.00 -0.01 -0.07 -0.04 0.00 -0.02 -0.07 -0.02 -0.05 0.06 -0.01 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