Gaussian 09 GINC-G16NODEN1 G2RSANTIAGO prusses ES64L-G09RevD.01 16-Jun-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 68 68 (5D, 7F) 6-311G(d) UPBE1PBE 6-311G(d) FOpt #p opt upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=no scf=tight 832.0415999999997 0 3 AuxInfo=1/0/N:53,54,55,56,37,38,39,40,41,42,43,44,2,3,10,11,1,12,4,5,8,9,29,30,31,32,33,34,35,36,23,24,25,26,27,28,6,7,61,62,63,64,65,66,67,68,17,18,19,20,21,22/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,49.1,50.1,51.1,52.1/rA:68C3C3C3C3C3C3C3C3C3C3C3C3HHHHNNO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3HHHHClClClClClClClCl/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s8;s9;s10s11;s2;s3;s10;s11;s6;s7;s17;s17;s18;s18;s1;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s37s38;s39s40;s41s42;s43s44;s53;s54;s55;s56;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/g2rsantiago/Gau-6878.inp" -scrdir="/scratch/g2rsantiago/" chk=/home/g2rsantiago/PENTALENE/molecule_calcs/01_C/PROTECTED_COUPLERS/pentalen int=/scratch/g2rsantiago/c01_T_go.int scr=/scratch/g2rsantiago/c01_T_go.scr rwf=/scratch/g2rsantiago/c01_T_go.rwf d2e=/scratch/g2rsantiago/c01_T_go.d2e nproc=12 chk=./trip_go.chk #p opt upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=no 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=4,6=6,7=1,11=2,16=1,24=11,25=1,30=1,71=1,74=-13,116=2/1,2,3 4//1 5/5=2,32=2,38=5/2 6/7=3,8=2,9=2,10=2,22=-1,28=1,31=1/1 7/30=1/1,2,3,16 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=4,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,8=2,9=2,10=2,19=2,22=-1,28=1,31=1/1 99/9=1/99 prusses 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 14 14 16 16 16 16 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 12 12 12 12 1 1 1 1 35 35 35 35 35 35 35 35 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 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 0 0 0 0 1 1 1 1 3 3 3 3 3 3 3 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. 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 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 17 17 18 18 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 53 54 55 56 2 3 23 4 13 5 14 5 6 7 8 17 9 18 9 10 11 12 15 12 16 24 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 61 38 62 39 63 40 64 41 65 42 66 43 67 44 68 45 53 46 53 47 54 48 54 49 55 50 55 51 56 52 56 57 58 59 60 1.45 1.45 1.45 1.45 1.2 1.45 1.2 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.2 1.45 1.2 1.45 1.4 1.4 1.4 1.4 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.75 1.45 1.75 1.45 1.75 1.45 1.75 1.45 1.75 1.45 1.75 1.45 1.75 1.45 1.75 1.2 1.45 1.2 1.45 1.2 1.45 1.2 1.45 1.2 1.45 1.2 1.45 1.2 1.45 1.2 1.45 1.2 1.2 1.2 1.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8 8 8 12 9 9 12 10 10 11 6 6 19 7 7 21 1 1 25 12 12 27 23 23 29 23 23 31 24 24 33 24 24 35 25 25 37 25 25 38 26 26 39 26 26 40 27 27 41 27 27 42 28 28 43 28 28 44 29 29 45 30 30 46 31 31 47 32 32 48 33 33 49 34 34 50 35 35 51 36 36 52 37 37 38 39 39 40 41 41 42 43 43 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 17 17 18 18 18 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 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 53 53 53 54 54 54 55 55 55 56 56 56 3 23 23 4 13 13 5 14 14 5 6 6 4 7 7 8 17 17 9 18 18 9 10 10 8 11 11 12 15 15 12 16 16 11 24 24 19 20 20 21 22 22 25 26 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 37 61 61 38 62 62 39 63 63 40 64 64 41 65 65 42 66 66 43 67 67 44 68 68 45 53 53 46 53 53 47 54 54 48 54 54 49 55 55 50 55 55 51 56 56 52 56 56 38 57 57 40 58 58 42 59 59 44 60 60 108.0 126.0 126.0 108.0 126.0 126.0 108.0 126.0 126.0 108.0 132.0 120.0 108.0 132.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 132.0 108.0 120.0 132.0 108.0 108.0 126.0 126.0 108.0 126.0 126.0 108.0 126.0 126.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 3 3 23 23 2 2 23 23 2 2 3 3 1 1 13 13 1 1 14 14 2 2 6 6 2 2 5 5 3 3 4 4 4 4 17 17 4 4 8 8 5 5 18 18 5 5 9 9 6 6 10 10 6 6 9 9 7 7 8 8 8 8 15 15 9 9 16 16 10 10 11 11 1 1 26 26 1 1 25 25 12 12 28 28 12 12 27 27 23 23 30 30 23 23 29 29 23 23 32 32 23 23 31 31 24 24 34 34 24 24 33 33 24 24 36 36 24 24 35 35 25 25 61 61 25 25 62 62 26 26 63 63 26 26 64 64 27 27 65 65 27 27 66 66 28 28 67 67 28 28 68 68 29 29 45 45 30 30 46 46 31 31 47 47 32 32 48 48 33 33 49 49 34 34 50 50 35 35 51 51 36 36 52 52 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 17 17 17 17 9 9 9 9 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 4 13 4 13 5 14 5 14 25 26 25 26 5 6 5 6 4 7 4 7 3 7 3 7 8 17 8 17 9 18 9 18 9 10 9 10 19 20 19 20 8 11 8 11 21 22 21 22 7 11 7 11 12 15 12 15 12 16 12 16 11 24 11 24 10 24 10 24 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 37 61 37 61 38 62 38 62 39 63 39 63 40 64 40 64 41 65 41 65 42 66 42 66 43 67 43 67 44 68 44 68 45 53 45 53 46 53 46 53 47 54 47 54 48 54 48 54 49 55 49 55 50 55 50 55 51 56 51 56 52 56 52 56 38 57 38 57 37 57 37 57 40 58 40 58 39 58 39 58 42 59 42 59 41 59 41 59 44 60 44 60 43 60 43 60 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 55.0 -125.0 -125.0 55.0 55.0 -125.0 -125.0 55.0 -55.0 125.0 125.0 -55.0 -55.0 125.0 125.0 -55.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 388 408 0.10000e-02 0.10000e-05 F 68 1.00e+00 60 T IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 1048 RedAO= T EigKep= 8.75D-05 NBF= 1048 NBsUse= 1048 1.00D-06 EigRej= -1.00D+00 NBFU= 1048 Berny optimization. local minimum Step number 16 out of a maximum of 388 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01023 0.01030 0.01030 0.01181 0.01295 0.01378 0.01388 0.01420 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01428 0.01428 0.01428 0.01428 0.01428 0.01428 0.01428 0.01428 0.01428 0.01428 0.01428 0.01428 0.01429 0.01430 0.01431 0.01431 0.01433 0.01433 0.01433 0.01435 0.01436 0.01436 0.01444 0.01604 0.01748 0.02429 0.03208 0.06934 0.08166 0.11097 0.14453 0.15940 0.15982 0.15982 0.15986 0.15990 0.15999 0.15999 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.19013 0.21680 0.22082 0.22082 0.22082 0.23447 0.23463 0.23474 0.23474 0.23500 0.23525 0.24087 0.24142 0.24327 0.24593 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24666 0.24672 0.24764 0.24900 0.24900 0.24901 0.24967 0.24967 0.24968 0.24975 0.24977 0.24978 0.24988 0.24992 0.24994 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25009 0.25650 0.28242 0.30274 0.30369 0.30414 0.30487 0.30487 0.30487 0.30487 0.30487 0.31425 0.32663 0.33067 0.34190 0.34784 0.34900 0.34966 0.35570 0.35571 0.35585 0.35707 0.35710 0.35710 0.35994 0.36156 0.36732 0.37030 0.37128 0.37760 0.38210 0.38243 0.38244 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38245 0.38246 0.38309 0.38361 0.39367 0.40044 0.43170 0.44308 0.45621 0.45621 0.45625 0.49402 0.80920 0.00000000e+00 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 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 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 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 2.72038 2.72038 2.60639 2.61208 2.03327 2.61208 2.03327 2.82628 2.65876 2.65876 2.65876 2.75444 2.65876 2.75444 2.82628 2.61208 2.61208 2.72038 2.03327 2.72038 2.03327 2.60639 2.30056 2.30056 2.30056 2.30056 2.79907 2.79907 2.79907 2.79907 2.66504 2.65638 2.66504 2.65638 2.66504 2.65638 2.66504 2.65638 2.62081 3.27792 2.62037 3.27606 2.62081 3.27792 2.62037 3.27606 2.62081 3.27792 2.62037 3.27606 2.62081 3.27792 2.62037 3.27606 2.04710 2.61817 2.04718 2.61649 2.04710 2.61817 2.04718 2.61649 2.04710 2.61817 2.04718 2.61649 2.04710 2.61817 2.04718 2.61649 2.04994 2.04994 2.04994 2.04994 1.88515 2.19902 2.19902 1.89259 2.19004 2.19986 1.89259 2.19004 2.19987 1.87714 2.31040 2.09564 1.87714 2.31040 2.09564 2.09174 2.09563 2.09563 2.09174 2.09563 2.09563 2.09564 2.31040 1.87714 2.09564 2.31040 1.87714 1.89259 2.19987 2.19004 1.89259 2.19987 2.19004 1.88515 2.19902 2.19902 2.06109 2.06109 2.16099 2.06109 2.06109 2.16099 2.09703 2.09703 2.08912 2.09703 2.09703 2.08912 2.13292 2.12897 2.02129 2.13293 2.12897 2.02129 2.13292 2.12897 2.02129 2.13292 2.12897 2.02129 2.13179 2.11903 2.03123 2.13994 2.10383 2.03857 2.13179 2.11903 2.03123 2.13994 2.10383 2.03857 2.13179 2.11903 2.03124 2.13994 2.10383 2.03857 2.13179 2.11903 2.03124 2.13994 2.10383 2.03857 2.07947 2.09198 2.11169 2.08174 2.08647 2.11490 2.07947 2.09198 2.11169 2.08174 2.08647 2.11490 2.07947 2.09198 2.11169 2.08174 2.08647 2.11490 2.07947 2.09198 2.11169 2.08174 2.08647 2.11490 2.09488 2.09350 2.09481 2.09488 2.09350 2.09481 2.09488 2.09350 2.09481 2.09488 2.09350 2.09481 -0.00561 -3.10931 3.13598 0.03228 -0.00561 -3.10931 3.13598 0.03228 0.21605 -2.92554 -2.92554 0.21605 0.01378 -3.12674 3.11721 -0.02331 0.01378 -3.12674 3.11721 -0.02331 -0.01739 3.12329 3.12329 -0.01922 -3.12359 -0.00228 0.01918 3.14049 -3.12360 -0.00228 0.01918 3.14049 -0.01918 3.12359 -3.14049 0.00228 0.01210 -3.13336 3.13337 -0.01209 -0.01918 3.12360 -3.14050 0.00228 0.01212 -3.13339 3.13339 -0.01212 0.01922 -3.12329 -3.12329 0.01739 3.12674 0.02331 -0.01378 -3.11721 3.12674 0.02331 -0.01378 -3.11721 0.00561 -3.13598 3.10931 -0.03228 0.00561 -3.13598 3.10931 -0.03228 -0.21603 2.92557 2.92557 -0.21603 0.98349 -2.16107 -2.15810 0.98053 0.98349 -2.16107 -2.15811 0.98052 -0.98344 2.16110 2.15815 -0.98049 -0.98344 2.16110 2.15815 -0.98049 -3.14017 0.05431 0.00422 -3.08449 3.13881 0.04277 -0.00557 -3.10161 -3.14016 0.05431 0.00422 -3.08449 3.13881 0.04277 -0.00557 -3.10161 3.14016 -0.05429 -0.00422 3.08452 -3.13881 -0.04276 0.00556 3.10161 3.14016 -0.05429 -0.00422 3.08452 -3.13881 -0.04276 0.00556 3.10161 -3.13185 -0.00078 -0.04064 3.09043 -3.12578 0.00345 -0.02815 3.10108 -3.13185 -0.00078 -0.04064 3.09044 -3.12578 0.00344 -0.02815 3.10108 3.13186 0.00078 0.04062 -3.09046 3.12579 -0.00344 0.02814 -3.10108 3.13186 0.00079 0.04062 -3.09046 3.12579 -0.00344 0.02814 -3.10108 -0.00162 3.13973 3.12925 -0.01258 0.00033 -3.14102 3.12932 -0.01203 -0.00162 3.13973 3.12925 -0.01258 0.00033 -3.14102 3.12932 -0.01203 0.00161 -3.13973 -3.12926 0.01258 -0.00033 3.14101 -3.12932 0.01203 0.00161 -3.13973 -3.12926 0.01258 -0.00033 3.14101 -3.12932 0.01203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 -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 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00004 0.00007 0.00000 0.00003 0.00004 0.00007 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 -0.00003 -0.00005 -0.00003 0.00009 -0.00001 0.00009 -0.00001 -0.00011 0.00004 -0.00011 0.00003 0.00008 0.00000 0.00009 0.00001 -0.00011 0.00004 -0.00012 0.00003 -0.00008 -0.00001 -0.00010 -0.00002 0.00011 -0.00004 0.00012 -0.00003 -0.00008 -0.00001 -0.00010 -0.00003 0.00011 -0.00005 0.00012 -0.00003 -0.00009 -0.00002 0.00000 0.00007 0.00004 0.00007 -0.00010 -0.00007 -0.00009 -0.00002 -0.00001 0.00006 0.00005 0.00007 -0.00010 -0.00007 0.00009 0.00002 0.00002 -0.00005 -0.00005 -0.00007 0.00010 0.00007 0.00009 0.00002 0.00002 -0.00004 -0.00005 -0.00007 0.00010 0.00007 -0.00003 -0.00001 0.00004 0.00006 0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00004 0.00006 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00003 -0.00005 -0.00001 0.00001 -0.00004 -0.00001 2.72037 2.72037 2.60640 2.61208 2.03329 2.61208 2.03329 2.82624 2.65877 2.65877 2.65877 2.75434 2.65877 2.75434 2.82624 2.61207 2.61207 2.72037 2.03328 2.72037 2.03328 2.60640 2.30057 2.30057 2.30057 2.30057 2.79908 2.79908 2.79908 2.79908 2.66504 2.65637 2.66504 2.65638 2.66504 2.65637 2.66504 2.65638 2.62081 3.27792 2.62037 3.27605 2.62081 3.27792 2.62037 3.27605 2.62081 3.27792 2.62037 3.27605 2.62081 3.27792 2.62037 3.27605 2.04710 2.61817 2.04719 2.61648 2.04710 2.61817 2.04719 2.61648 2.04710 2.61817 2.04719 2.61648 2.04710 2.61817 2.04719 2.61648 2.04995 2.04995 2.04995 2.04995 1.88516 2.19901 2.19901 1.89258 2.19006 2.19986 1.89258 2.19006 2.19986 1.87715 2.31037 2.09567 1.87715 2.31037 2.09567 2.09170 2.09566 2.09566 2.09170 2.09566 2.09566 2.09567 2.31037 1.87715 2.09567 2.31037 1.87715 1.89258 2.19986 2.19006 1.89258 2.19986 2.19006 1.88516 2.19901 2.19901 2.06109 2.06109 2.16099 2.06109 2.06109 2.16099 2.09703 2.09703 2.08913 2.09703 2.09703 2.08913 2.13290 2.12898 2.02131 2.13290 2.12898 2.02131 2.13290 2.12898 2.02131 2.13290 2.12898 2.02131 2.13178 2.11905 2.03123 2.13993 2.10381 2.03859 2.13178 2.11905 2.03123 2.13993 2.10381 2.03859 2.13178 2.11905 2.03123 2.13993 2.10381 2.03859 2.13178 2.11905 2.03123 2.13993 2.10381 2.03859 2.07947 2.09198 2.11169 2.08174 2.08647 2.11491 2.07947 2.09198 2.11169 2.08174 2.08647 2.11491 2.07947 2.09198 2.11169 2.08174 2.08647 2.11491 2.07947 2.09198 2.11169 2.08174 2.08647 2.11491 2.09489 2.09349 2.09480 2.09489 2.09349 2.09480 2.09489 2.09349 2.09480 2.09489 2.09349 2.09480 -0.00561 -3.10929 3.13599 0.03231 -0.00561 -3.10928 3.13598 0.03231 0.21603 -2.92556 -2.92556 0.21604 0.01377 -3.12678 3.11718 -0.02338 0.01377 -3.12678 3.11718 -0.02338 -0.01738 3.12332 3.12332 -0.01915 -3.12363 -0.00221 0.01911 3.14053 -3.12362 -0.00221 0.01911 3.14052 -0.01911 3.12363 -3.14053 0.00221 0.01212 -3.13349 3.13350 -0.01212 -0.01911 3.12362 -3.14052 0.00221 0.01199 -3.13335 3.13336 -0.01198 0.01915 -3.12332 -3.12332 0.01738 3.12678 0.02338 -0.01377 -3.11718 3.12678 0.02338 -0.01377 -3.11718 0.00561 -3.13598 3.10929 -0.03231 0.00561 -3.13598 3.10928 -0.03231 -0.21603 2.92556 2.92556 -0.21603 0.98348 -2.16108 -2.15812 0.98051 0.98350 -2.16107 -2.15809 0.98053 -0.98348 2.16108 2.15811 -0.98051 -0.98349 2.16108 2.15810 -0.98052 -3.14008 0.05430 0.00431 -3.08450 3.13870 0.04281 -0.00568 -3.10158 -3.14008 0.05431 0.00431 -3.08448 3.13870 0.04281 -0.00569 -3.10158 3.14008 -0.05430 -0.00431 3.08450 -3.13870 -0.04281 0.00569 3.10158 3.14008 -0.05430 -0.00431 3.08449 -3.13870 -0.04281 0.00569 3.10158 -3.13195 -0.00081 -0.04064 3.09050 -3.12574 0.00351 -0.02824 3.10101 -3.13195 -0.00081 -0.04065 3.09049 -3.12574 0.00352 -0.02824 3.10101 3.13195 0.00081 0.04064 -3.09050 3.12574 -0.00351 0.02824 -3.10101 3.13195 0.00081 0.04064 -3.09050 3.12574 -0.00351 0.02824 -3.10101 -0.00165 3.13972 3.12930 -0.01252 0.00034 -3.14102 3.12935 -0.01201 -0.00165 3.13972 3.12929 -0.01252 0.00034 -3.14103 3.12935 -0.01202 0.00165 -3.13972 -3.12930 0.01252 -0.00034 3.14102 -3.12935 0.01201 0.00165 -3.13972 -3.12930 0.01252 -0.00034 3.14102 -3.12935 0.01201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.000527 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.122332e-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 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 17 17 18 18 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 53 54 55 56 2 3 23 4 13 5 14 5 6 7 8 17 9 18 9 10 11 12 15 12 16 24 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 61 38 62 39 63 40 64 41 65 42 66 43 67 44 68 45 53 46 53 47 54 48 54 49 55 50 55 51 56 52 56 57 58 59 60 1.4396 1.4396 1.3792 1.3823 1.076 1.3823 1.076 1.4956 1.407 1.407 1.407 1.4576 1.407 1.4576 1.4956 1.3823 1.3823 1.4396 1.076 1.4396 1.076 1.3792 1.2174 1.2174 1.2174 1.2174 1.4812 1.4812 1.4812 1.4812 1.4103 1.4057 1.4103 1.4057 1.4103 1.4057 1.4103 1.4057 1.3869 1.7346 1.3866 1.7336 1.3869 1.7346 1.3866 1.7336 1.3869 1.7346 1.3866 1.7336 1.3869 1.7346 1.3866 1.7336 1.0833 1.3855 1.0833 1.3846 1.0833 1.3855 1.0833 1.3846 1.0833 1.3855 1.0833 1.3846 1.0833 1.3855 1.0833 1.3846 1.0848 1.0848 1.0848 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8 8 8 12 9 9 12 10 10 11 6 6 19 7 7 21 1 1 25 12 12 27 23 23 29 23 23 31 24 24 33 24 24 35 25 25 37 25 25 38 26 26 39 26 26 40 27 27 41 27 27 42 28 28 43 28 28 44 29 29 45 30 30 46 31 31 47 32 32 48 33 33 49 34 34 50 35 35 51 36 36 52 37 37 38 39 39 40 41 41 42 43 43 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 17 17 18 18 18 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 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 53 53 53 54 54 54 55 55 55 56 56 56 3 23 23 4 13 13 5 14 14 5 6 6 4 7 7 8 17 17 9 18 18 9 10 10 8 11 11 12 15 15 12 16 16 11 24 24 19 20 20 21 22 22 25 26 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 37 61 61 38 62 62 39 63 63 40 64 64 41 65 65 42 66 66 43 67 67 44 68 68 45 53 53 46 53 53 47 54 54 48 54 54 49 55 55 50 55 55 51 56 56 52 56 56 38 57 57 40 58 58 42 59 59 44 60 60 108.0113 125.9943 125.9943 108.4374 125.4803 126.043 108.4374 125.4803 126.043 107.5524 132.376 120.0715 107.5524 132.376 120.0715 119.8478 120.071 120.071 119.8478 120.071 120.071 120.0715 132.3761 107.5524 120.0715 132.3761 107.5524 108.4374 126.043 125.4803 108.4374 126.043 125.4803 108.0114 125.9943 125.9943 118.092 118.0919 123.8157 118.092 118.0919 123.8157 120.1512 120.1512 119.6976 120.1511 120.1511 119.6978 122.2076 121.9809 115.8113 122.2076 121.9809 115.8113 122.2074 121.9811 115.8113 122.2074 121.9811 115.8113 122.1428 121.4114 116.3812 122.6095 120.5405 116.8017 122.1428 121.4114 116.3812 122.6095 120.5405 116.8017 122.1428 121.4113 116.3812 122.6095 120.5405 116.8016 122.1428 121.4113 116.3813 122.6095 120.5405 116.8017 119.1448 119.8617 120.9907 119.2749 119.5462 121.175 119.1448 119.8617 120.9907 119.2749 119.5461 121.175 119.1448 119.8616 120.9907 119.2749 119.5462 121.175 119.1448 119.8616 120.9907 119.2749 119.5462 121.175 120.0278 119.9485 120.0237 120.0278 119.9485 120.0237 120.0278 119.9485 120.0237 120.0278 119.9485 120.0237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 3 3 23 23 2 2 23 23 2 2 3 3 1 1 13 13 1 1 14 14 2 2 6 6 2 2 5 5 3 3 4 4 4 4 17 17 4 4 8 8 5 5 18 18 5 5 9 9 6 6 10 10 6 6 9 9 7 7 8 8 8 8 15 15 9 9 16 16 10 10 11 11 1 1 26 26 1 1 25 25 12 12 28 28 12 12 27 27 23 23 30 30 23 23 29 29 23 23 32 32 23 23 31 31 24 24 34 34 24 24 33 33 24 24 36 36 24 24 35 35 25 25 61 61 25 25 62 62 26 26 63 63 26 26 64 64 27 27 65 65 27 27 66 66 28 28 67 67 28 28 68 68 29 29 45 45 30 30 46 46 31 31 47 47 32 32 48 48 33 33 49 49 34 34 50 50 35 35 51 51 36 36 52 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 17 17 17 17 9 9 9 9 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 4 13 4 13 5 14 5 14 25 26 25 26 5 6 5 6 4 7 4 7 3 7 3 7 8 17 8 17 9 18 9 18 9 10 9 10 19 20 19 20 8 11 8 11 21 22 21 22 7 11 7 11 12 15 12 15 12 16 12 16 11 24 11 24 10 24 10 24 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 37 61 37 61 38 62 38 62 39 63 39 63 40 64 40 64 41 65 41 65 42 66 42 66 43 67 43 67 44 68 44 68 45 53 45 53 46 53 46 53 47 54 47 54 48 54 48 54 49 55 49 55 50 55 50 55 51 56 51 56 52 56 52 56 38 57 38 57 37 57 37 57 40 58 40 58 39 58 39 58 42 59 42 59 41 59 41 59 44 60 44 60 43 60 43 -0.3215 -178.1503 179.6785 1.8497 -0.3215 -178.1504 179.6785 1.8496 12.379 -167.6212 -167.621 12.3788 0.7894 -179.1492 178.6029 -1.3357 0.7895 -179.1491 178.6029 -1.3357 -0.9965 178.9511 178.9511 -1.1013 -178.9688 -0.1306 1.0989 179.937 -178.9688 -0.1306 1.0988 179.9371 -1.0989 178.9688 -179.9371 0.1306 0.6931 -179.5284 179.5286 -0.6929 -1.0988 178.9689 -179.9371 0.1306 0.6945 -179.5299 179.5301 -0.6942 1.1014 -178.9511 -178.9511 0.9964 179.1491 1.3356 -0.7894 -178.603 179.1491 1.3355 -0.7895 -178.603 0.3215 -179.6785 178.1504 -1.8496 0.3215 -179.6785 178.1505 -1.8496 -12.3774 167.6226 167.6226 -12.3774 56.3498 -123.8201 -123.6501 56.18 56.3496 -123.8202 -123.6506 56.1796 -56.3472 123.8221 123.6528 -56.1779 -56.3471 123.8221 123.6529 -56.1778 -179.9182 3.1117 0.2419 -176.7282 179.8404 2.4507 -0.3193 -177.709 -179.9182 3.1116 0.2418 -176.7284 179.8404 2.4506 -0.3192 -177.709 179.9179 -3.1105 -0.2416 176.73 -179.8403 -2.4502 0.3188 177.7089 179.9179 -3.1105 -0.2416 176.7301 -179.8403 -2.4502 0.3187 177.7089 -179.442 -0.0449 -2.3284 177.0687 -179.0941 0.1974 -1.6127 177.6788 -179.442 -0.0449 -2.3283 177.0689 -179.0941 0.1974 -1.6127 177.6788 179.4424 0.045 2.3273 -177.0701 179.0943 -0.1971 1.6126 -177.6788 179.4424 0.045 2.3272 -177.0702 179.0943 -0.1971 1.6126 -177.6788 -0.0928 179.8934 179.293 -0.7209 0.0191 -179.967 179.2968 -0.6893 -0.0927 179.8934 179.2931 -0.7208 0.0191 -179.9669 179.2968 -0.6893 0.0924 -179.8934 -179.2936 0.7206 -0.019 179.9668 -179.2966 0.6892 0.0924 -179.8934 -179.2936 0.7206 -0.019 179.9667 -179.2966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 832.0415999999997 AuxInfo=1/0/N:53,54,55,56,37,38,39,40,41,42,43,44,2,3,10,11,1,12,4,5,8,9,29,30,31,32,33,34,35,36,23,24,25,26,27,28,6,7,61,62,63,64,65,66,67,68,17,18,19,20,21,22/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,49.1,50.1,51.1,52.1/rA:68C3C3C3C3C3C3C3C3C3C3C3C3HHHHNNO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3HHHHClClClClClClClCl/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s8;s9;s10s11;s2;s3;s10;s11;s6;s7;s17;s17;s18;s18;s1;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s37s38;s39s40;s41s42;s43s44;s53;s54;s55;s56;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0885738 0.0204072 0.0184453 0.0000 0.0000 0.0000 0.0000 -242.5163 -336.2229 -353.9333 0.0000 0.0000 -5.5258 68.3745 -25.3321 -43.0425 0.0000 0.0000 -5.5258 -3591.9535 0.0000 0.0000 -1659.9523 -0.0001 0.0000 -1747.3890 0.0000 0.0000 -27.2810 -88142.2510 -10087.9392 -4151.4352 -0.0005 -0.0001 -0.0001 416.0026 0.0000 617.2620 -16293.1444 -19111.0630 -2354.9669 265.7047 0.0000 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 832.0415999999997 AuxInfo=1/0/N:53,54,55,56,37,38,39,40,41,42,43,44,2,3,10,11,1,12,4,5,8,9,29,30,31,32,33,34,35,36,23,24,25,26,27,28,6,7,61,62,63,64,65,66,67,68,17,18,19,20,21,22/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,49.1,50.1,51.1,52.1/rA:68C3C3C3C3C3C3C3C3C3C3C3C3HHHHNNO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3HHHHClClClClClClClCl/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s8;s9;s10s11;s2;s3;s10;s11;s6;s7;s17;s17;s18;s18;s1;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s37s38;s39s40;s41s42;s43s44;s53;s54;s55;s56;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0880593 0.0212086 0.0193686 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= 969 969 969 969 969 MxSgAt= 68 MxSgA2= 68. 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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 1048 RedAO= T EigKep= 6.48D-05 NBF= 1048 NBsUse= 1048 1.00D-06 EigRej= -1.00D+00 NBFU= 1048 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= 990 990 990 990 990 MxSgAt= 68 MxSgA2= 68. 1 2.1846 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 C C C C C C C C C C C C H H H H N N O O O O 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 C C C C H H H H Cl Cl Cl Cl Cl Cl Cl Cl 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 14 14 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 35 35 35 35 35 35 35 35 -0.03881 0.02941 0.02941 -0.02087 -0.02087 0.02676 0.02676 -0.02087 -0.02087 0.02941 0.02941 -0.03881 -0.00520 -0.00520 -0.00520 -0.00520 -0.01422 -0.01422 0.00466 0.00466 0.00466 0.00466 0.03082 0.03082 -0.01790 -0.01790 -0.01790 -0.01790 0.01746 0.01787 0.01746 0.01787 0.01746 0.01787 0.01746 0.01787 -0.00345 -0.00333 -0.00345 -0.00333 -0.00345 -0.00333 -0.00345 -0.00333 0.00066 0.00070 0.00066 0.00070 0.00066 0.00070 0.00066 0.00070 0.00473 0.00473 0.00473 0.00473 -0.00082 -0.00082 -0.00082 -0.00082 0.00848 0.00018 0.00848 0.00018 0.00848 0.00018 0.00848 0.00018 -21.81444 16.53200 16.53200 -11.73040 -11.73040 15.04183 15.04183 -11.73039 -11.73040 16.53200 16.53200 -21.81443 -11.62448 -11.62448 -11.62447 -11.62447 -2.29651 -2.29651 -1.41326 -1.41321 -1.41321 -1.41326 17.32315 17.32315 -10.06289 -10.06290 -10.06289 -10.06289 9.81300 10.04251 9.81300 10.04251 9.81299 10.04250 9.81299 10.04250 -1.93961 -1.87253 -1.93961 -1.87253 -1.93961 -1.87253 -1.93960 -1.87253 1.47680 1.55362 1.47680 1.55362 1.47680 1.55362 1.47680 1.55362 2.66087 2.66087 2.66087 2.66087 -1.82794 -1.82794 -1.82794 -1.82794 1.86017 0.04011 1.86017 0.04011 1.86018 0.04011 1.86018 0.04011 -7.78393 5.89903 5.89903 -4.18570 -4.18570 5.36730 5.36730 -4.18570 -4.18570 5.89903 5.89903 -7.78393 -4.14790 -4.14790 -4.14790 -4.14790 -0.81945 -0.81945 -0.50429 -0.50427 -0.50427 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-0.5062 0.8479 -0.1577 -0.001 -6.0E-4 0.0016 -0.537 -0.294 0.831 -0.191 -0.105 0.296 -0.179 -0.098 0.277 52 H 1 -0.4708 -0.3545 0.8079 -0.532 0.8446 0.0605 0.7038 0.4013 0.5862 -0.0278 -0.0232 0.0511 -3.734 -3.118 6.852 -1.332 -1.113 2.445 -1.246 -1.04 2.286 53 C 13 0.4708 -0.3545 0.8079 0.532 0.8446 0.0605 0.7038 -0.4013 -0.5862 -0.0278 -0.0232 0.0511 -3.734 -3.118 6.852 -1.332 -1.113 2.445 -1.246 -1.04 2.286 54 C 13 0.4708 -0.3545 0.8079 0.532 0.8446 0.0605 0.7038 -0.4013 -0.5862 -0.0278 -0.0232 0.0511 -3.734 -3.118 6.852 -1.332 -1.113 2.445 -1.246 -1.04 2.286 55 C 13 -0.4708 -0.3545 0.8079 -0.532 0.8446 0.0605 0.7038 0.4013 0.5862 -0.0278 -0.0232 0.0511 -3.734 -3.118 6.852 -1.332 -1.113 2.445 -1.246 -1.04 2.286 56 C 13 -0.4306 -0.2874 0.8555 0.7079 0.4804 0.5177 -0.5599 0.8286 -0.0034 -0.0032 -8.0E-4 0.004 -1.687 -0.446 2.133 -0.602 -0.159 0.761 -0.563 -0.149 0.711 57 H 1 0.4306 -0.2874 0.8555 0.7079 -0.4804 -0.5177 0.5599 0.8286 -0.0034 -0.0032 -8.0E-4 0.004 -1.687 -0.446 2.133 -0.602 -0.159 0.761 -0.563 -0.149 0.711 58 H 1 0.4306 -0.2874 0.8555 0.7079 -0.4804 -0.5177 0.5599 0.8286 -0.0034 -0.0032 -8.0E-4 0.004 -1.687 -0.446 2.133 -0.602 -0.159 0.761 -0.563 -0.149 0.711 59 H 1 -0.4306 -0.2874 0.8555 0.7079 0.4804 0.5177 -0.5599 0.8286 -0.0034 -0.0032 -8.0E-4 0.004 -1.687 -0.446 2.133 -0.602 -0.159 0.761 -0.563 -0.149 0.711 60 H 1 -0.6141 0.1836 0.7675 0.128 0.9829 -0.1327 0.7787 -0.0168 0.6271 -0.0417 -0.03 0.0717 -2.182 -1.57 3.752 -0.779 -0.56 1.339 -0.728 -0.524 1.251 61 Cl 35 0.0643 0.7257 -0.685 0.8294 -0.4206 -0.3677 0.555 0.5445 0.6289 -0.0242 -0.0036 0.0278 -1.265 -0.189 1.454 -0.451 -0.067 0.519 -0.422 -0.063 0.485 62 Cl 35 0.6141 0.1836 0.7675 -0.128 0.9829 -0.1327 0.7787 0.0168 -0.6271 -0.0417 -0.03 0.0717 -2.182 -1.57 3.752 -0.779 -0.56 1.339 -0.728 -0.524 1.251 63 Cl 35 -0.0643 0.7257 -0.685 0.8294 0.4206 0.3677 -0.555 0.5445 0.6289 -0.0242 -0.0036 0.0278 -1.265 -0.189 1.454 -0.451 -0.067 0.519 -0.422 -0.063 0.485 64 Cl 35 0.6141 0.1836 0.7675 -0.128 0.9829 -0.1327 0.7787 0.0168 -0.6271 -0.0417 -0.03 0.0717 -2.182 -1.57 3.752 -0.779 -0.56 1.339 -0.728 -0.524 1.251 65 Cl 35 -0.0643 0.7257 -0.685 0.8294 0.4206 0.3677 -0.555 0.5445 0.6289 -0.0242 -0.0036 0.0278 -1.265 -0.189 1.454 -0.451 -0.067 0.519 -0.422 -0.063 0.485 66 Cl 35 -0.6141 0.1836 0.7675 0.128 0.9829 -0.1327 0.7787 -0.0168 0.6271 -0.0417 -0.03 0.0717 -2.182 -1.57 3.752 -0.779 -0.56 1.339 -0.728 -0.524 1.251 67 Cl 35 1.15077834e-05 -1.76710790e-07 -6.78422509e-08 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 7 7 8 8 8 8 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 6 6 6 6 1 1 1 1 17 17 17 17 17 17 17 17 -0.024508425 0.000000003 0.000000000 0.020131168 0.038365229 0.007492246 0.020131157 -0.038365241 -0.007492246 -0.021121778 0.045407397 0.000729051 -0.021121750 -0.045407403 -0.000729050 0.000000125 0.013020645 -0.000321270 0.000000123 -0.013020648 0.000321270 0.021121937 0.045407499 0.000729076 0.021121961 -0.045407492 -0.000729076 -0.020131224 0.038365158 0.007492250 -0.020131236 -0.038365149 -0.007492251 0.024508422 -0.000000002 0.000000000 0.024871411 -0.062169560 0.004678709 0.024871415 0.062169560 -0.004678709 -0.024871500 -0.062169712 0.004678741 -0.024871497 0.062169715 -0.004678741 -0.000000047 0.101371230 -0.000044042 -0.000000108 -0.101371238 0.000044042 0.118678766 -0.069381076 -0.000161381 -0.118678723 -0.069381069 -0.000161381 0.118678781 0.069381081 0.000161381 -0.118678718 0.069381072 0.000161381 0.061857314 -0.000000001 -0.000000001 -0.061857638 0.000000001 0.000000001 -0.014358373 0.029369680 -0.001119893 -0.014358374 -0.029369680 0.001119893 0.014358508 0.029369774 -0.001119819 0.014358509 -0.029369774 0.001119819 -0.027322218 0.025432285 0.024799020 -0.004549040 0.035209551 -0.026650747 -0.027322217 -0.025432284 -0.024799020 -0.004549040 -0.035209551 0.026650747 0.027322122 0.025432211 0.024799027 0.004548946 0.035209455 -0.026650788 0.027322122 -0.025432211 -0.024799029 0.004548947 -0.035209455 0.026650787 0.002290896 0.007588211 -0.008398830 -0.007858348 0.003515168 0.007298469 0.002290897 -0.007588211 0.008398831 -0.007858348 -0.003515168 -0.007298469 -0.002290931 0.007588153 -0.008398836 0.007858328 0.003515124 0.007298480 -0.002290931 -0.007588153 0.008398836 0.007858326 -0.003515123 -0.007298479 -0.009849958 -0.041657677 0.041654251 0.041099517 -0.012258632 -0.041464490 -0.009849958 0.041657677 -0.041654251 0.041099517 0.012258632 0.041464491 0.009849973 -0.041657678 0.041654270 -0.041099521 -0.012258621 -0.041464504 0.009849973 0.041657677 -0.041654270 -0.041099522 0.012258621 0.041464505 -0.000761059 -0.000303499 0.000751738 -0.000761061 0.000303499 -0.000751739 0.000761060 -0.000303493 0.000751735 0.000761061 0.000303493 -0.000751736 0.029896389 -0.051648319 0.000048521 0.029896390 0.051648319 -0.000048521 -0.029896383 -0.051648310 0.000048521 -0.029896383 0.051648310 -0.000048521 -0.019663439 0.009729257 -0.002070922 -0.000515489 0.016065584 -0.007289169 -0.019663440 -0.009729258 0.002070923 -0.000515489 -0.016065583 0.007289169 0.019663528 0.009729340 -0.002070972 0.000515524 0.016065660 -0.007289169 0.019663528 -0.009729339 0.002070972 0.000515524 -0.016065661 0.007289170 0.118678781 0.031955153 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 2.1739 2.1564 2.1432 2.1555 2.1508 2.1535 2.1555 2.1551 2.1555 2.1560 2.1559 2.1559 2.1559 2.1559 open 1 1 1 -5546.53164110366 -5546.53164454415 -0.000003440489 -5546.53164459006 -0.000000045908 -5546.53164460541 -0.000000015358 -5546.53164462784 -0.000000022428 -5546.53164462803 -0.000000000189 -5546.53164462855 -0.000000000517 -5546.53164463 7 2.1559 5.533212342665e+03 -3.039030123180e+04 1.066462108625e+04 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3668486 IEndB= 3668486 NGot= 33554432 MDV= 31113687 LenX= 31113687 LenY= 29902587 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. 2.1559 (Enter /aplic/Gaussian/g09d01_prebuilt/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 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497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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