Gaussian 09 GINC-G1NODEN14 G2RSANTIAGO prusses ES64L-G09RevD.01 20-Jun-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 70 70 (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 504.44939999999957 0 3 AuxInfo=1/0/N:47,48,49,50,39,40,41,42,43,44,45,46,31,32,33,34,35,36,37,38,14,15,9,11,10,12,4,5,27,28,29,30,13,16,7,8,3,6,2,1,21,22/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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3/rA:70C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3HHHHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s4;s5s6;s3;s7;s6;s8;s10;s9s13;s11;s12s15;s4;s5;s10;s12;s13;s16;s14;s15;s9;s11;s21;s21;s22;s22;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;s41s42;s43s44;s45s46;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/g2rsantiago/Gau-15710.inp" -scrdir="/scratch/g2rsantiago/" chk=/home/g2rsantiago/PENTALENE/molecule_calcs/01_C/DIBENZOS/pentalene/01_DBP/0 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 69 70 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 12 12 1 1 1 1 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R75 R76 R77 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 21 21 22 22 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 45 45 46 46 47 48 49 50 2 3 5 4 6 7 9 7 17 8 18 8 11 10 12 14 25 13 19 15 26 16 20 14 21 23 16 24 22 27 28 29 30 31 32 33 34 35 36 37 38 39 51 40 52 41 53 42 54 43 55 44 56 45 57 46 58 47 59 47 60 48 61 48 62 49 63 49 64 50 65 50 66 67 68 69 70 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.2 1.47 1.2 1.47 1.47 1.47 1.47 1.47 1.17 1.47 1.17 1.47 1.17 1.47 1.17 1.47 1.47 1.17 1.47 1.17 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 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|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 A121 A122 A123 A124 A125 A126 2 2 3 1 1 4 1 1 7 2 2 7 1 1 8 2 2 8 3 3 4 5 5 6 3 3 14 7 7 13 6 6 15 8 8 16 10 10 14 9 9 13 11 11 16 12 12 15 13 13 27 16 16 29 21 21 31 21 21 33 22 22 35 22 22 37 27 27 39 27 27 40 28 28 41 28 28 42 29 29 43 29 29 44 30 30 45 30 30 46 31 31 47 32 32 47 33 33 48 34 34 48 35 35 49 36 36 49 37 37 50 38 38 50 39 39 40 41 41 42 43 43 44 45 45 46 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 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 22 22 22 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 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 3 5 5 4 6 6 7 9 9 7 17 17 8 18 18 8 11 11 4 10 10 6 12 12 14 25 25 13 19 19 15 26 26 16 20 20 14 21 21 13 23 23 16 24 24 15 22 22 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 37 38 38 39 51 51 40 52 52 41 53 53 42 54 54 43 55 55 44 56 56 45 57 57 46 58 58 47 59 59 47 60 60 48 61 61 48 62 62 49 63 63 49 64 64 50 65 65 50 66 66 40 67 67 42 68 68 44 69 69 46 70 70 108.0 108.0 144.0 108.0 108.0 144.0 108.0 132.0 120.0 108.0 126.0 126.0 108.0 126.0 126.0 108.0 132.0 120.0 108.0 120.0 132.0 108.0 132.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 100.8476 139.1524 120.0 120.0 120.0 120.0 120.0 120.0 124.7427 115.2573 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|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 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 9 9 1 1 7 7 2 2 17 17 1 1 18 18 2 2 11 11 2 2 8 8 3 3 4 4 5 5 6 6 3 3 25 25 7 7 19 19 6 6 26 26 8 8 20 20 10 10 21 21 10 10 14 14 11 11 24 24 12 12 15 15 13 13 28 28 13 13 27 27 16 16 30 30 16 16 29 29 21 21 32 32 21 21 31 31 21 21 34 34 21 21 33 33 22 22 36 36 22 22 35 35 22 22 38 38 22 22 37 37 27 27 51 51 27 27 52 52 28 28 53 53 28 28 54 54 29 29 55 55 29 29 56 56 30 30 57 57 30 30 58 58 31 31 59 59 32 32 60 60 33 33 61 61 34 34 62 62 35 35 63 63 36 36 64 64 37 37 65 65 38 38 66 66 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 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 45 45 45 45 46 46 46 46 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 21 21 21 21 16 16 16 16 22 22 22 22 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 45 45 45 45 46 46 46 46 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 4 6 4 6 7 9 7 9 8 18 8 18 7 17 7 17 8 11 8 11 4 10 4 10 14 25 14 25 3 10 3 10 6 12 6 12 5 12 5 12 15 26 15 26 13 19 13 19 16 20 16 20 13 23 13 23 14 21 14 21 16 24 16 24 15 22 15 22 9 23 9 23 27 28 27 28 12 22 12 22 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 37 38 37 38 39 51 39 51 40 52 40 52 41 53 41 53 42 54 42 54 43 55 43 55 44 56 44 56 45 57 45 57 46 58 46 58 47 59 47 59 47 60 47 60 48 61 48 61 48 62 48 62 49 63 49 63 49 64 49 64 50 65 50 65 50 66 50 66 40 67 40 67 39 67 39 67 42 68 42 68 41 68 41 68 44 69 44 69 43 69 43 69 46 70 46 70 45 70 45 70 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 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 0.0 180.0 180.0 0.0 180.0 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 55.0 -125.0 -125.0 55.0 -125.0 55.0 55.0 -125.0 -55.0 125.0 125.0 -55.0 125.0 -55.0 -55.0 125.0 180.0 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 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 409 420 0.10000e-02 0.10000e-05 F 70 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: 6 ShMem 1 Linda. NBasis= 840 RedAO= T EigKep= 1.38D-04 NBF= 840 NBsUse= 840 1.00D-06 EigRej= -1.00D+00 NBFU= 840 Berny optimization. local minimum Step number 15 out of a maximum of 409 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00647 0.01108 0.01139 0.01160 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01164 0.01164 0.01164 0.01164 0.01164 0.01164 0.01164 0.01164 0.01165 0.01165 0.01166 0.01166 0.01167 0.01185 0.01231 0.01397 0.02425 0.02528 0.02664 0.03719 0.03962 0.12874 0.15241 0.15857 0.15955 0.15991 0.15993 0.15995 0.15996 0.15997 0.15998 0.15999 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16018 0.16048 0.16081 0.18267 0.21164 0.21952 0.22000 0.22000 0.22002 0.22006 0.22016 0.22031 0.22081 0.22195 0.22463 0.23210 0.23467 0.23476 0.23516 0.23790 0.23866 0.23963 0.24312 0.24624 0.24659 0.24664 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24666 0.24668 0.24669 0.24671 0.24710 0.24779 0.24872 0.24951 0.24993 0.24999 0.25002 0.25051 0.25279 0.25444 0.26869 0.26907 0.26978 0.26991 0.27003 0.27128 0.27648 0.28747 0.30208 0.30883 0.31925 0.32370 0.32593 0.33041 0.33177 0.33247 0.33265 0.33281 0.33363 0.33395 0.33587 0.33635 0.33759 0.33864 0.34266 0.34406 0.34994 0.35201 0.35364 0.35464 0.35637 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35777 0.35797 0.35820 0.35923 0.37140 0.37559 0.38488 0.41608 0.46744 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 R75 R76 R77 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 A121 A122 A123 A124 A125 A126 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 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 2.78188 2.72626 2.56820 2.56819 2.72628 2.70393 2.62348 2.76532 2.04822 2.76531 2.04822 2.70391 2.62347 2.59894 2.59895 2.62143 2.05271 2.69014 2.05047 2.62144 2.05271 2.69011 2.05048 2.68001 2.71380 2.04883 2.67998 2.04883 2.71386 2.76332 2.76427 2.76332 2.76421 2.65792 2.65770 2.65742 2.65752 2.65792 2.65770 2.65744 2.65754 2.61988 2.05094 2.61887 2.05077 2.61932 2.05086 2.61950 2.05074 2.61988 2.05094 2.61886 2.05077 2.61932 2.05086 2.61949 2.05074 2.62924 2.05221 2.62989 2.05220 2.62948 2.05220 2.62958 2.05219 2.62924 2.05221 2.62989 2.05220 2.62949 2.05220 2.62959 2.05219 2.05157 2.05160 2.05157 2.05159 1.87276 1.91028 2.50014 1.91029 1.87276 2.50013 1.85605 2.34122 2.08590 1.88396 2.23008 2.16913 1.88397 2.23007 2.16914 1.85604 2.34121 2.08592 1.90168 2.10896 2.27253 1.90169 2.27254 2.10895 2.08677 2.10732 2.08904 2.09817 2.10201 2.08216 2.08676 2.10733 2.08904 2.09817 2.10202 2.08216 2.05593 2.10985 2.11740 2.13051 2.08128 2.07063 2.13050 2.08127 2.07065 2.05595 2.10982 2.11741 2.10747 2.10824 2.06746 2.10739 2.10827 2.06753 2.11946 2.11019 2.05342 2.11066 2.11878 2.05365 2.11945 2.11019 2.05342 2.11067 2.11880 2.05362 2.11342 2.07839 2.09101 2.11381 2.07813 2.09106 2.11359 2.07859 2.09081 2.11347 2.07783 2.09159 2.11341 2.07839 2.09102 2.11382 2.07812 2.09106 2.11361 2.07858 2.09080 2.11348 2.07782 2.09158 2.10057 2.08712 2.09544 2.10050 2.08760 2.09508 2.10052 2.08748 2.09517 2.10054 2.08719 2.09542 2.10057 2.08712 2.09544 2.10050 2.08760 2.09508 2.10053 2.08748 2.09517 2.10055 2.08718 2.09542 2.08457 2.09920 2.09941 2.08451 2.09937 2.09929 2.08457 2.09920 2.09941 2.08450 2.09938 2.09930 -0.00071 -3.14157 3.14154 0.00068 0.00503 -3.13002 -3.13760 0.01054 0.00394 -3.14122 -3.13661 0.00142 -0.00386 3.14126 3.13658 -0.00149 -0.00506 3.13008 3.13768 -0.01037 -0.00740 3.13938 3.12879 -0.00761 3.12808 -0.02452 -0.00630 3.12429 0.00713 -3.14030 -3.13783 -0.00207 -0.00724 3.14024 3.13776 0.00206 0.00749 -3.13934 -3.12878 0.00757 -3.12825 0.02458 0.00623 -3.12412 0.01495 3.11206 -3.12021 -0.02311 3.12023 0.02297 -0.01488 -3.11214 0.01292 3.11203 -3.11778 -0.01867 -0.00840 3.13141 -3.10600 0.03380 -0.01279 -3.11186 3.11768 0.01862 0.00838 -3.13155 3.10615 -0.03378 -0.00563 -3.10499 3.13777 0.03841 0.46920 -2.67601 -2.67425 0.46373 0.00553 -3.13773 3.10485 -0.03841 -0.46928 2.67589 2.67403 -0.46399 0.65950 -2.49921 -2.47856 0.64591 -2.49166 0.66556 0.64640 -2.47957 -0.65942 2.49920 2.47868 -0.64589 2.49181 -0.66537 -0.64629 2.47972 3.12997 0.01742 0.00496 -3.10759 -3.13803 0.02404 -0.01293 -3.13404 -3.13960 0.02363 -0.01307 -3.13302 3.13056 0.01507 0.00410 -3.11139 -3.13005 -0.01744 -0.00495 3.10766 3.13810 -0.02398 0.01290 3.13401 3.13962 -0.02364 0.01305 3.13297 -3.13055 -0.01512 -0.00405 3.11138 0.00474 -3.12581 3.11708 -0.01347 0.01125 -3.12527 3.13221 -0.00431 0.01209 -3.12448 3.13189 -0.00468 0.00591 -3.12597 3.12119 -0.01069 -0.00472 3.12584 -3.11712 0.01344 -0.01124 3.12525 -3.13219 0.00430 -0.01208 3.12450 -3.13185 0.00473 -0.00596 3.12593 -3.12119 0.01070 -0.00669 3.13941 3.12381 -0.01327 -0.00123 3.13586 3.13527 -0.01083 -0.00178 3.13613 3.13477 -0.01051 -0.00714 3.13814 3.12470 -0.01320 0.00666 -3.13942 -3.12385 0.01326 0.00125 -3.13587 -3.13522 0.01085 0.00177 -3.13613 -3.13480 0.01049 0.00717 -3.13812 -3.12468 0.01322 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 -0.00003 0.00001 -0.00004 -0.00001 2.78187 2.72627 2.56821 2.56820 2.72628 2.70392 2.62348 2.76533 2.04821 2.76532 2.04821 2.70392 2.62347 2.59894 2.59895 2.62143 2.05271 2.69014 2.05048 2.62144 2.05271 2.69012 2.05048 2.68000 2.71382 2.04883 2.67999 2.04883 2.71387 2.76333 2.76424 2.76332 2.76421 2.65792 2.65770 2.65742 2.65752 2.65792 2.65770 2.65744 2.65753 2.61989 2.05093 2.61887 2.05077 2.61932 2.05086 2.61950 2.05074 2.61988 2.05093 2.61887 2.05077 2.61932 2.05086 2.61950 2.05074 2.62924 2.05221 2.62989 2.05220 2.62949 2.05220 2.62959 2.05219 2.62924 2.05221 2.62989 2.05220 2.62949 2.05220 2.62959 2.05219 2.05157 2.05159 2.05157 2.05159 1.87276 1.91029 2.50014 1.91030 1.87276 2.50013 1.85605 2.34122 2.08591 1.88396 2.23009 2.16913 1.88396 2.23008 2.16913 1.85605 2.34121 2.08592 1.90168 2.10895 2.27254 1.90169 2.27254 2.10894 2.08677 2.10732 2.08904 2.09818 2.10202 2.08215 2.08676 2.10733 2.08905 2.09817 2.10202 2.08215 2.05594 2.10984 2.11741 2.13051 2.08127 2.07064 2.13051 2.08127 2.07064 2.05595 2.10984 2.11740 2.10745 2.10824 2.06748 2.10742 2.10824 2.06751 2.11945 2.11019 2.05342 2.11067 2.11877 2.05364 2.11945 2.11018 2.05342 2.11067 2.11879 2.05362 2.11341 2.07839 2.09101 2.11382 2.07812 2.09107 2.11359 2.07858 2.09081 2.11348 2.07782 2.09159 2.11341 2.07839 2.09102 2.11382 2.07812 2.09107 2.11360 2.07858 2.09080 2.11348 2.07782 2.09158 2.10057 2.08713 2.09544 2.10050 2.08760 2.09508 2.10052 2.08748 2.09517 2.10054 2.08718 2.09542 2.10057 2.08712 2.09544 2.10049 2.08760 2.09508 2.10053 2.08748 2.09517 2.10055 2.08718 2.09542 2.08457 2.09920 2.09941 2.08451 2.09938 2.09930 2.08457 2.09920 2.09941 2.08450 2.09938 2.09930 -0.00066 -3.14155 -3.14159 0.00071 0.00504 -3.13003 -3.13759 0.01052 0.00389 -3.14120 -3.13665 0.00144 -0.00395 3.14122 3.13652 -0.00149 -0.00506 3.13006 3.13764 -0.01042 -0.00748 3.13936 3.12874 -0.00761 3.12817 -0.02457 -0.00623 3.12421 0.00725 -3.14024 -3.13777 -0.00208 -0.00719 3.14029 3.13775 0.00204 0.00745 -3.13937 -3.12880 0.00756 -3.12817 0.02455 0.00629 -3.12418 0.01491 3.11207 -3.12019 -0.02303 3.12025 0.02310 -0.01487 -3.11201 0.01284 3.11190 -3.11772 -0.01866 -0.00838 3.13145 -3.10604 0.03379 -0.01290 -3.11199 3.11770 0.01861 0.00833 -3.13143 3.10598 -0.03378 -0.00558 -3.10489 3.13779 0.03847 0.46916 -2.67591 -2.67426 0.46385 0.00563 -3.13780 3.10497 -0.03846 -0.46933 2.67579 2.67416 -0.46390 0.65960 -2.49906 -2.47859 0.64593 -2.49175 0.66542 0.64644 -2.47958 -0.65961 2.49914 2.47853 -0.64590 2.49190 -0.66524 -0.64624 2.47980 3.13001 0.01743 0.00495 -3.10763 -3.13808 0.02401 -0.01292 -3.13403 -3.13961 0.02362 -0.01302 -3.13298 3.13054 0.01508 0.00402 -3.11143 -3.13000 -0.01740 -0.00502 3.10757 3.13805 -0.02404 0.01298 3.13408 3.13962 -0.02360 0.01302 3.13298 -3.13056 -0.01510 -0.00403 3.11143 0.00474 -3.12583 3.11711 -0.01346 0.01126 -3.12526 3.13221 -0.00430 0.01208 -3.12451 3.13189 -0.00470 0.00597 -3.12596 3.12122 -0.01071 -0.00470 3.12585 -3.11709 0.01346 -0.01127 3.12523 -3.13221 0.00429 -0.01208 3.12453 -3.13189 0.00472 -0.00596 3.12595 -3.12121 0.01069 -0.00667 3.13941 3.12385 -0.01326 -0.00125 3.13585 3.13524 -0.01084 -0.00179 3.13616 3.13479 -0.01046 -0.00715 3.13809 3.12473 -0.01321 0.00668 -3.13943 -3.12381 0.01326 0.00122 -3.13585 -3.13525 0.01086 0.00179 -3.13614 -3.13480 0.01046 0.00715 -3.13811 -3.12472 0.01321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.001605 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.881507e-09 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 R75 R76 R77 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 21 21 22 22 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 45 45 46 46 47 48 49 50 2 3 5 4 6 7 9 7 17 8 18 8 11 10 12 14 25 13 19 15 26 16 20 14 21 23 16 24 22 27 28 29 30 31 32 33 34 35 36 37 38 39 51 40 52 41 53 42 54 43 55 44 56 45 57 46 58 47 59 47 60 48 61 48 62 49 63 49 64 50 65 50 66 67 68 69 70 1.4721 1.4427 1.359 1.359 1.4427 1.4309 1.3883 1.4633 1.0839 1.4633 1.0839 1.4308 1.3883 1.3753 1.3753 1.3872 1.0862 1.4236 1.0851 1.3872 1.0862 1.4235 1.0851 1.4182 1.4361 1.0842 1.4182 1.0842 1.4361 1.4623 1.4628 1.4623 1.4628 1.4065 1.4064 1.4062 1.4063 1.4065 1.4064 1.4063 1.4063 1.3864 1.0853 1.3858 1.0852 1.3861 1.0853 1.3862 1.0852 1.3864 1.0853 1.3858 1.0852 1.3861 1.0853 1.3862 1.0852 1.3913 1.086 1.3917 1.086 1.3915 1.086 1.3915 1.086 1.3913 1.086 1.3917 1.086 1.3915 1.086 1.3915 1.086 1.0856 1.0857 1.0856 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A121 A122 A123 A124 A125 A126 2 2 3 1 1 4 1 1 7 2 2 7 1 1 8 2 2 8 3 3 4 5 5 6 3 3 14 7 7 13 6 6 15 8 8 16 10 10 14 9 9 13 11 11 16 12 12 15 13 13 27 16 16 29 21 21 31 21 21 33 22 22 35 22 22 37 27 27 39 27 27 40 28 28 41 28 28 42 29 29 43 29 29 44 30 30 45 30 30 46 31 31 47 32 32 47 33 33 48 34 34 48 35 35 49 36 36 49 37 37 50 38 38 50 39 39 40 41 41 42 43 43 44 45 45 46 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 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 22 22 22 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 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 3 5 5 4 6 6 7 9 9 7 17 17 8 18 18 8 11 11 4 10 10 6 12 12 14 25 25 13 19 19 15 26 26 16 20 20 14 21 21 13 23 23 16 24 24 15 22 22 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 37 38 38 39 51 51 40 52 52 41 53 53 42 54 54 43 55 55 44 56 56 45 57 57 46 58 58 47 59 59 47 60 60 48 61 61 48 62 62 49 63 63 49 64 64 50 65 65 50 66 66 40 67 67 42 68 68 44 69 69 46 70 70 107.301 109.4512 143.2477 109.4518 107.3012 143.247 106.3438 134.1422 119.5131 107.9432 127.7743 124.2822 107.9436 127.7737 124.2824 106.3435 134.1414 119.5142 108.9584 120.8345 130.2063 108.9587 130.2068 120.8337 119.5633 120.7406 119.6932 120.2165 120.4363 119.2988 119.5625 120.741 119.6934 120.2162 120.437 119.2987 117.7962 120.8855 121.3182 122.0693 119.2488 118.6384 122.0688 119.248 118.6395 117.7975 120.8836 121.3188 120.7492 120.7935 118.457 120.7444 120.7947 118.4606 121.4358 120.9048 117.6524 120.9319 121.3971 117.6652 121.4354 120.9052 117.6525 120.9324 121.3984 117.6635 121.0899 119.083 119.8063 121.1127 119.068 119.809 121.0997 119.0942 119.7945 121.093 119.0507 119.8395 121.0897 119.0831 119.8065 121.1128 119.0677 119.8092 121.1007 119.0939 119.7939 121.0937 119.0506 119.8388 120.3536 119.5834 120.0599 120.3497 119.6105 120.0392 120.3512 119.604 120.0441 120.3521 119.587 120.0585 120.3538 119.5833 120.0599 120.3495 119.6107 120.0391 120.3514 119.6037 120.0443 120.3526 119.5866 120.0585 119.4372 120.2751 120.2872 119.4339 120.2852 120.2806 119.4372 120.275 120.2872 119.4331 120.2857 120.2809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 9 9 1 1 7 7 2 2 17 17 1 1 18 18 2 2 11 11 2 2 8 8 3 3 4 4 5 5 6 6 3 3 25 25 7 7 19 19 6 6 26 26 8 8 20 20 10 10 21 21 10 10 14 14 11 11 24 24 12 12 15 15 13 13 28 28 13 13 27 27 16 16 30 30 16 16 29 29 21 21 32 32 21 21 31 31 21 21 34 34 21 21 33 33 22 22 36 36 22 22 35 35 22 22 38 38 22 22 37 37 27 27 51 51 27 27 52 52 28 28 53 53 28 28 54 54 29 29 55 55 29 29 56 56 30 30 57 57 30 30 58 58 31 31 59 59 32 32 60 60 33 33 61 61 34 34 62 62 35 35 63 63 36 36 64 64 37 37 65 65 38 38 66 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 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 45 45 45 45 46 46 46 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 21 21 21 21 16 16 16 16 22 22 22 22 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 45 45 45 45 46 46 46 46 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 4 6 4 6 7 9 7 9 8 18 8 18 7 17 7 17 8 11 8 11 4 10 4 10 14 25 14 25 3 10 3 10 6 12 6 12 5 12 5 12 15 26 15 26 13 19 13 19 16 20 16 20 13 23 13 23 14 21 14 21 16 24 16 24 15 22 15 22 9 23 9 23 27 28 27 28 12 22 12 22 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 37 38 37 38 39 51 39 51 40 52 40 52 41 53 41 53 42 54 42 54 43 55 43 55 44 56 44 56 45 57 45 57 46 58 46 58 47 59 47 59 47 60 47 60 48 61 48 61 48 62 48 62 49 63 49 63 49 64 49 64 50 65 50 65 50 66 50 66 40 67 40 67 39 67 39 67 42 68 42 68 41 68 41 68 44 69 44 69 43 69 43 69 46 70 46 70 45 70 45 -0.0405 -179.9988 -180.003 0.0387 0.288 -179.3369 -179.7711 0.604 0.2257 -179.9786 -179.7145 0.0812 -0.2209 179.9809 179.7125 -0.0856 -0.2901 179.3404 179.7757 -0.5939 -0.4242 179.8733 179.2665 -0.4361 179.2256 -1.4048 -0.3608 179.0088 0.4088 -179.9257 -179.7844 -0.1188 -0.4149 179.9223 179.7806 0.1178 0.4291 -179.8708 -179.2661 0.4339 -179.2356 1.4084 0.3569 -178.9991 0.8568 178.3078 -178.7748 -1.3238 178.7762 1.3159 -0.8523 -178.3127 0.7404 178.3064 -178.6359 -1.0699 -0.4811 179.4163 -177.961 1.9364 -0.7326 -178.2962 178.6301 1.0666 0.4803 -179.4247 177.9694 -1.9355 -0.3223 -177.9026 179.7808 2.2005 26.8832 -153.3239 -153.2231 26.5699 0.3169 -179.7786 177.8948 -2.2007 -26.8878 153.3171 153.2107 -26.5844 37.7865 -143.1943 -142.0112 37.008 -142.7616 38.1335 37.036 -142.0688 -37.782 143.1934 142.0179 -37.0068 142.77 -38.1228 -37.0297 142.0775 179.3341 0.998 0.2842 -178.0519 -179.7961 1.3774 -0.7409 -179.5673 -179.8861 1.354 -0.7488 -179.5088 179.3677 0.8635 0.2346 -178.2695 -179.3388 -0.9994 -0.2836 178.0558 179.7998 -1.3741 0.7394 179.5654 179.887 -1.3547 0.7475 179.5057 -179.3675 -0.8663 -0.2322 178.269 0.2717 -179.0959 178.5958 -0.7717 0.6445 -179.065 179.4624 -0.2471 0.6928 -179.0194 179.4441 -0.268 0.3388 -179.1052 178.8313 -0.6127 -0.2705 179.0975 -178.598 0.77 -0.6438 179.0638 -179.4613 0.2463 -0.6924 179.0207 -179.442 0.2711 -0.3415 179.1027 -178.831 0.6132 -0.3833 179.8749 178.9812 -0.7606 -0.0704 179.6713 179.6379 -0.6204 -0.1017 179.687 179.6091 -0.6021 -0.4091 179.8021 179.0322 -0.7566 0.3814 -179.8753 -178.9836 0.7597 0.0714 -179.6719 -179.6349 0.6218 0.1012 -179.6869 -179.6107 0.6013 0.4108 -179.8011 -179.0307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 504.44939999999957 AuxInfo=1/0/N:47,48,49,50,39,40,41,42,43,44,45,46,31,32,33,34,35,36,37,38,14,15,9,11,10,12,4,5,27,28,29,30,13,16,7,8,3,6,2,1,21,22/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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3/rA:70C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3HHHHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s4;s5s6;s3;s7;s6;s8;s10;s9s13;s11;s12s15;s4;s5;s10;s12;s13;s16;s14;s15;s9;s11;s21;s21;s22;s22;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;s41s42;s43s44;s45s46;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1738241 0.0248817 0.0222707 0.0670 -0.2504 0.0124 0.2595 -211.6229 -208.7878 -244.0066 0.2551 -9.2497 -1.1400 9.8496 12.6846 -22.5342 0.2551 -9.2497 -1.1400 -446.0619 -4.5303 0.0384 -113.2835 -14.2867 -16.4589 -170.2553 0.6407 -0.2911 -0.9626 -10638.1891 -49379.6483 -1056.1494 5168.3882 -142.0750 6734.1729 116.5953 100.8791 15.6295 -8898.3265 -2128.8554 -8406.3172 -45.5423 211.8549 2041.0557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 504.44939999999957 AuxInfo=1/0/N:47,48,49,50,39,40,41,42,43,44,45,46,31,32,33,34,35,36,37,38,14,15,9,11,10,12,4,5,27,28,29,30,13,16,7,8,3,6,2,1,21,22/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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3/rA:70C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3HHHHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s4;s5s6;s3;s7;s6;s8;s10;s9s13;s11;s12s15;s4;s5;s10;s12;s13;s16;s14;s15;s9;s11;s21;s21;s22;s22;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;s41s42;s43s44;s45s46;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1929800 0.0263646 0.0236246 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= 752 753 761 761 761 MxSgAt= 70 MxSgA2= 70. 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: 6 ShMem 1 Linda. NBasis= 840 RedAO= T EigKep= 9.27D-05 NBF= 840 NBsUse= 840 1.00D-06 EigRej= -1.00D+00 NBFU= 840 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= 770 770 770 775 782 MxSgAt= 70 MxSgA2= 70. 1 2.3538 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 C C C C C C C C C C C C C C C C H H H H C C H H H H 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 13 13 1 1 1 1 13 13 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 1 1 1 1 1 1 1 1 1 1 1 1 -0.02664 -0.02661 0.03522 0.03167 0.03171 0.03560 -0.03633 -0.03627 -0.03115 0.03101 -0.03151 0.03106 -0.04713 0.03372 0.03310 -0.04638 -0.00442 -0.00443 -0.00484 -0.00486 0.04902 0.04889 -0.00534 -0.00520 0.00309 0.00317 -0.02921 -0.02921 -0.02929 -0.02927 0.02541 0.02655 0.02635 0.02358 0.02454 0.02665 0.02654 0.02435 -0.00578 -0.00525 -0.00503 -0.00573 -0.00582 -0.00514 -0.00511 -0.00577 0.00835 0.00810 0.00826 0.00821 -0.00148 -0.00150 -0.00146 -0.00136 -0.00145 -0.00148 -0.00148 -0.00144 0.00110 0.00108 0.00105 0.00110 0.00111 0.00107 0.00106 0.00110 -0.00134 -0.00128 -0.00132 -0.00130 -14.97424 -14.96002 19.79879 17.79928 17.82396 20.00894 -20.41997 -20.38891 -17.50913 17.42983 -17.71317 17.46060 -26.49204 18.95150 18.60467 -26.07067 -9.87620 -9.89570 -10.80637 -10.85478 27.55251 27.48298 -11.93451 -11.61071 6.90476 7.09514 -16.41639 -16.42087 -16.46485 -16.45276 14.28448 14.92561 14.81127 13.25145 13.79464 14.98059 14.91617 13.68754 -3.25083 -2.94936 -2.82708 -3.22073 -3.27089 -2.89099 -2.87423 -3.24170 4.69414 4.55115 4.64138 4.61687 -3.31176 -3.34871 -3.25420 -3.04712 -3.23387 -3.31278 -3.29724 -3.21006 2.46144 2.40749 2.34858 2.46471 2.47646 2.39163 2.37804 2.46683 -2.98694 -2.86265 -2.94650 -2.91311 -5.34318 -5.33811 7.06470 6.35123 6.36003 7.13969 -7.28635 -7.27527 -6.24769 6.21940 -6.32050 6.23038 -9.45302 6.76237 6.63861 -9.30266 -3.52407 -3.53103 -3.85598 -3.87326 9.83142 9.80661 -4.25853 -4.14299 2.46379 2.53172 -5.85777 -5.85937 -5.87507 -5.87075 5.09706 5.32583 5.28503 4.72845 4.92227 5.34545 5.32246 4.88406 -1.15998 -1.05241 -1.00877 -1.14924 -1.16713 -1.03158 -1.02560 -1.15672 1.67498 1.62396 1.65616 1.64742 -1.18172 -1.19490 -1.16118 -1.08729 -1.15392 -1.18208 -1.17654 -1.14543 0.87830 0.85905 0.83803 0.87947 0.88366 0.85339 0.84854 0.88023 -1.06581 -1.02147 -1.05138 -1.03947 -4.99487 -4.99013 6.60416 5.93720 5.94543 6.67427 -6.81137 -6.80101 -5.84042 5.81397 -5.90848 5.82423 -8.83679 6.32154 6.20585 -8.69624 -3.29434 -3.30085 -3.60462 -3.62076 9.19053 9.16734 -3.98092 -3.87292 2.30318 2.36668 -5.47592 -5.47741 -5.49208 -5.48805 4.76479 4.97865 4.94051 4.42021 4.60140 4.99699 4.97550 4.56567 -1.08436 -0.98380 -0.94301 -1.07432 -1.09105 -0.96433 -0.95874 -1.08131 1.56580 1.51810 1.54820 1.54002 -1.10468 -1.11701 -1.08548 -1.01641 -1.07870 -1.10502 -1.09984 -1.07076 0.82105 0.80305 0.78340 0.82214 0.82606 0.79776 0.79323 0.82285 -0.99633 -0.95488 -0.98285 -0.97171 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 0.101472 0.101671 -0.170972 -0.152463 -0.152862 -0.170445 0.099310 0.099140 0.103918 -0.158856 0.106644 -0.157836 0.096548 -0.166590 -0.167059 0.095700 0.013949 0.013969 0.008277 0.008114 -0.332279 -0.333768 0.021688 0.015952 -0.003315 -0.003548 0.007614 0.031900 0.014187 0.027670 0.030221 -0.021388 -0.042058 -0.012861 0.020159 -0.028430 -0.040172 -0.003212 0.004888 0.006170 0.023517 0.023082 0.009334 0.010510 0.021017 0.020264 -0.004980 -0.029165 -0.011263 -0.025184 -0.001753 -0.000966 -0.001615 -0.002144 -0.002091 -0.001170 -0.001506 -0.001889 0.000057 0.001251 0.002096 0.001752 0.000383 0.001458 0.002030 0.001402 0.002363 0.005028 0.003001 0.004582 0.131022 0.131127 -0.162408 -0.153331 -0.153622 -0.162146 0.107631 0.107579 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-0.002518 -0.002892 -0.002858 -0.002430 -0.001920 -0.001218 -0.001625 -0.001507 0.000857 0.000673 0.000646 0.001484 0.001015 0.000651 0.000657 0.001149 -0.001342 -0.001247 -0.001154 -0.001333 -0.001366 -0.001226 -0.001200 -0.001315 -0.003886 -0.003763 -0.003858 -0.003799 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 0.000649 0.000747 0.005177 -0.002609 -0.002624 0.005346 -0.004593 -0.004708 -0.004197 0.001058 -0.004872 0.001606 -0.001313 -0.006503 -0.002500 -0.001121 0.007781 0.007802 0.013728 0.013946 -0.001510 0.000247 0.001290 -0.011131 -0.009568 -0.009784 0.036651 -0.023359 0.035270 -0.028434 -0.054161 -0.045248 0.008392 0.049206 -0.056323 -0.038297 0.017905 0.053217 0.029882 0.029507 -0.018597 -0.018703 0.028446 0.028100 -0.021992 -0.022431 -0.039625 0.024037 -0.037554 0.029115 -0.000733 -0.001169 0.000345 -0.000861 -0.000536 -0.001089 0.000526 -0.000520 0.002037 0.001642 -0.000806 -0.001841 0.002108 0.001491 -0.001050 -0.001993 0.004187 -0.002718 0.004030 -0.003219 -0.000167 -0.000098 0.005197 -0.000057 -0.000040 0.005460 0.000210 0.000263 0.000254 -0.009142 0.000293 -0.012841 -0.001736 -0.013903 -0.015496 -0.002161 -0.000016 -0.000016 0.000908 0.001180 0.003949 0.003533 0.001498 0.001261 -0.000010 -0.000011 -0.035647 -0.017552 -0.031709 -0.022289 0.029797 0.026602 0.010731 0.013720 0.025279 0.023031 0.014547 0.017781 -0.023608 -0.023413 -0.011959 -0.011430 -0.020977 -0.021002 -0.014558 -0.014323 0.040487 0.020237 0.036238 0.025043 -0.003635 -0.003656 -0.001699 -0.002484 -0.003248 -0.003257 -0.002163 -0.002852 0.000707 -0.000713 -0.000836 0.000650 0.000695 -0.000756 -0.000826 0.000725 0.001148 0.000526 0.001012 0.000687 -0.000017 -0.000144 0.000169 -0.000642 -0.000425 0.000880 0.000439 0.000624 -0.000364 -0.006153 -0.000432 -0.008165 -0.000459 0.004924 0.004655 -0.000105 -0.000046 -0.000047 0.000189 0.000248 -0.000343 0.000365 0.000232 -0.000041 0.000037 0.000035 0.039105 -0.048617 0.041881 -0.047521 -0.030439 -0.036506 0.041667 0.035089 -0.031485 -0.037920 0.041591 0.035162 0.027375 0.027277 -0.032429 -0.032088 0.028579 0.028635 -0.032130 -0.031976 -0.046639 0.056349 -0.049240 0.055242 0.002492 0.004357 -0.005430 -0.002895 0.002396 0.004693 -0.005260 -0.003077 0.000426 -0.000563 0.000204 -0.000129 0.000309 -0.000472 0.000315 -0.000220 -0.001340 0.001625 -0.001423 0.001590 5.0E-4 0.0 1.0 0.9998 -0.022 -5.0E-4 0.022 0.9998 -1.0E-4 -0.2325 0.1015 0.131 -31.198 13.615 17.584 -11.132 4.858 6.274 -10.407 4.541 5.865 1 C 13 3.0E-4 4.0E-4 1.0 0.9997 -0.0253 -3.0E-4 0.0253 0.9997 -4.0E-4 -0.2328 0.1017 0.1311 -31.239 13.641 17.598 -11.147 4.867 6.28 -10.42 4.55 5.87 2 C 13 0.9055 -0.4243 -0.0091 0.4243 0.9055 -0.0048 0.0103 4.0E-4 0.9999 -0.1735 -0.16 0.3334 -23.275 -21.468 44.744 -8.305 -7.66 15.966 -7.764 -7.161 14.925 3 C 13 0.6464 0.763 0.0011 0.763 -0.6464 -8.0E-4 -1.0E-4 -0.0014 1.0 -0.1555 -0.1503 0.3058 -20.872 -20.162 41.035 -7.448 -7.194 14.642 -6.962 -6.725 13.688 4 C 13 0.6544 0.7561 8.0E-4 0.7561 -0.6544 -5.0E-4 -1.0E-4 -9.0E-4 1.0 -0.1559 -0.1506 0.3065 -20.92 -20.208 41.127 -7.465 -7.211 14.675 -6.978 -6.741 13.719 5 C 13 0.899 -0.4379 -0.0089 0.4378 0.899 -0.0065 0.0109 0.0019 0.9999 -0.1731 -0.1595 0.3327 -23.229 -21.41 44.639 -8.289 -7.64 15.928 -7.748 -7.142 14.89 6 C 13 -7.0E-4 -0.0014 1.0 0.9142 0.4053 0.0012 -0.4053 0.9142 0.001 -0.2069 0.0973 0.1097 -27.77 13.053 14.716 -9.909 4.658 5.251 -9.263 4.354 4.909 7 C 13 -9.0E-4 -0.002 1.0 0.9131 0.4077 0.0016 -0.4077 0.9131 0.0015 -0.2067 0.097 0.1097 -27.74 13.022 14.718 -9.898 4.646 5.252 -9.253 4.344 4.909 8 C 13 -8.0E-4 0.0011 1.0 0.9224 0.3862 3.0E-4 -0.3862 0.9224 -0.0013 -0.2161 0.1022 0.1139 -28.999 13.709 15.29 -10.348 4.892 5.456 -9.673 4.573 5.1 9 C 13 0.8587 -0.5125 0.0099 0.5122 0.8586 0.021 -0.0192 -0.013 0.9997 -0.1596 -0.1575 0.317 -21.416 -21.129 42.545 -7.642 -7.539 15.181 -7.144 -7.048 14.191 10 C 13 -9.0E-4 0.0013 1.0 0.9036 0.4284 2.0E-4 -0.4284 0.9036 -0.0015 -0.2213 0.1043 0.1169 -29.69 14.001 15.69 -10.594 4.996 5.598 -9.904 4.67 5.233 11 C 13 0.7476 -0.6641 0.0088 0.6636 0.7474 0.031 -0.0271 -0.0173 0.9995 -0.1594 -0.1566 0.316 -21.392 -21.018 42.41 -7.633 -7.5 15.133 -7.136 -7.011 14.146 12 C 13 0.0059 0.0015 1.0 0.9821 0.1883 -0.0061 -0.1883 0.9821 -4.0E-4 -0.1997 0.0963 0.1034 -26.798 12.923 13.874 -9.562 4.611 4.951 -8.939 4.311 4.628 13 C 13 0.7164 0.6976 0.0129 -0.6972 0.7164 -0.0268 -0.0279 0.0102 0.9996 -0.1732 -0.1604 0.3336 -23.238 -21.53 44.768 -8.292 -7.682 15.974 -7.751 -7.182 14.933 14 C 13 0.4192 0.9079 0.0044 0.9074 -0.4191 0.0317 -0.0306 0.0093 0.9995 -0.1726 -0.1664 0.3391 -23.166 -22.335 45.502 -8.266 -7.97 16.236 -7.727 -7.45 15.178 15 C 13 0.0074 4.0E-4 1.0 0.9876 0.157 -0.0073 -0.157 0.9876 8.0E-4 -0.1983 0.0955 0.1028 -26.61 12.82 13.79 -9.495 4.575 4.92 -8.876 4.276 4.6 16 C 13 -0.2804 0.9599 0.0043 0.0026 -0.0037 1.0 0.9599 0.2804 -0.0014 -0.0127 -0.0035 0.0162 -6.768 -1.887 8.655 -2.415 -0.673 3.088 -2.258 -0.629 2.887 17 H 1 -0.2808 0.9598 0.0044 0.0026 -0.0038 1.0 0.9598 0.2808 -0.0015 -0.0127 -0.0036 0.0163 -6.774 -1.897 8.671 -2.417 -0.677 3.094 -2.26 -0.633 2.892 18 H 1 -0.5622 0.8251 0.0563 0.0012 -0.0673 0.9977 0.827 0.561 0.0368 -0.012 -0.0057 0.0176 -6.381 -3.026 9.407 -2.277 -1.08 3.357 -2.128 -1.009 3.138 19 H 1 -0.5696 0.8186 0.0736 0.0031 -0.0874 0.9962 0.8219 0.5676 0.0472 -0.0121 -0.0057 0.0178 -6.446 -3.058 9.504 -2.3 -1.091 3.391 -2.15 -1.02 3.17 20 H 1 0.4656 0.885 -0.0015 0.885 -0.4656 -0.0037 0.004 -3.0E-4 1.0 -0.3352 -0.3315 0.6667 -44.975 -44.484 89.46 -16.048 -15.873 31.921 -15.002 -14.838 29.841 21 C 13 -0.2524 0.9676 5.0E-4 0.9676 0.2524 -0.0035 0.0035 4.0E-4 1.0 -0.3347 -0.3337 0.6684 -44.916 -44.782 89.698 -16.027 -15.979 32.006 -14.982 -14.938 29.92 22 C 13 -0.0325 0.9994 -0.0142 -0.0577 0.0123 0.9983 0.9978 0.0333 0.0573 -0.0173 -0.0045 0.0218 -9.246 -2.394 11.641 -3.299 -0.854 4.154 -3.084 -0.799 3.883 23 H 1 0.3401 0.9395 -0.0395 -0.0316 0.0533 0.9981 0.9398 -0.3382 0.0478 -0.0149 -0.0051 0.02 -7.971 -2.711 10.683 -2.844 -0.968 3.812 -2.659 -0.904 3.563 24 H 1 0.8436 0.5369 -0.0015 0.0027 -0.0014 1.0 -0.5369 0.8436 0.0026 -0.0094 -0.0023 0.0117 -5.018 -1.234 6.252 -1.791 -0.44 2.231 -1.674 -0.412 2.085 25 H 1 0.8465 0.5324 -0.0013 0.0024 -0.0014 1.0 -0.5324 0.8465 0.0025 -0.0097 -0.0023 0.012 -5.177 -1.229 6.406 -1.847 -0.439 2.286 -1.727 -0.41 2.137 26 H 1 0.5266 -0.5762 0.625 -0.4299 0.4538 0.7806 0.7334 0.6797 0.0087 -0.0748 0.0336 0.0412 -10.038 4.515 5.523 -3.582 1.611 1.971 -3.348 1.506 1.842 27 C 13 0.2672 0.7375 0.6202 -0.2208 -0.5797 0.7844 0.938 -0.3465 0.0079 -0.0733 0.0329 0.0404 -9.838 4.419 5.419 -3.51 1.577 1.934 -3.281 1.474 1.808 28 C 13 0.4718 -0.6225 0.6244 -0.3805 0.4951 0.7811 0.7954 0.6061 0.0033 -0.0743 0.0334 0.0409 -9.973 4.48 5.493 -3.559 1.599 1.96 -3.327 1.494 1.832 29 C 13 0.3332 0.7078 0.6229 -0.2765 -0.5583 0.7822 0.9014 -0.4329 0.0097 -0.0744 0.0333 0.0411 -9.984 4.47 5.513 -3.562 1.595 1.967 -3.33 1.491 1.839 30 C 13 0.2226 0.7 0.6785 -0.6324 -0.426 0.647 0.7419 -0.5731 0.3479 -0.0493 -0.0367 0.086 -6.614 -4.931 11.544 -2.36 -1.759 4.119 -2.206 -1.645 3.851 31 C 13 0.7555 0.1085 -0.6461 0.4917 0.558 0.6685 -0.433 0.8228 -0.3682 -0.0506 -0.0366 0.0872 -6.795 -4.907 11.702 -2.425 -1.751 4.175 -2.267 -1.637 3.903 32 C 13 0.7427 0.1766 -0.6459 0.6633 -0.3264 0.6735 0.0919 0.9286 0.3596 -0.0494 -0.0353 0.0847 -6.628 -4.736 11.364 -2.365 -1.69 4.055 -2.211 -1.58 3.791 33 C 13 0.5225 -0.5472 0.6538 0.7124 -0.141 -0.6874 0.4684 0.825 0.3162 -0.0472 -0.0358 0.0831 -6.337 -4.81 11.147 -2.261 -1.716 3.977 -2.114 -1.604 3.718 34 C 13 0.3072 0.6757 0.6701 -0.6558 -0.3599 0.6636 0.6896 -0.6434 0.3326 -0.0486 -0.0363 0.0849 -6.518 -4.875 11.393 -2.326 -1.739 4.065 -2.174 -1.626 3.8 35 C 13 0.7624 0.0453 -0.6455 0.5377 0.5106 0.6709 -0.36 0.8586 -0.365 -0.0502 -0.0361 0.0863 -6.737 -4.839 11.576 -2.404 -1.727 4.131 -2.247 -1.614 3.861 36 C 13 0.7521 0.1168 -0.6487 0.6362 -0.3859 0.6681 0.1723 0.9151 0.3645 -0.0499 -0.0358 0.0857 -6.701 -4.798 11.5 -2.391 -1.712 4.103 -2.235 -1.601 3.836 37 C 13 0.447 -0.5967 0.6664 0.712 -0.2136 -0.6689 0.5415 0.7735 0.3294 -0.0477 -0.0359 0.0836 -6.406 -4.815 11.222 -2.286 -1.718 4.004 -2.137 -1.606 3.743 38 C 13 -0.5408 0.6145 -0.5744 -0.417 0.3971 0.8175 0.7305 0.6816 0.0415 -0.0541 0.0227 0.0314 -7.266 3.048 4.218 -2.593 1.088 1.505 -2.424 1.017 1.407 39 C 13 -0.5307 0.6217 -0.5761 -0.3633 0.4472 0.8173 0.7658 0.643 -0.0114 -0.0538 0.0225 0.0313 -7.222 3.022 4.2 -2.577 1.078 1.499 -2.409 1.008 1.401 40 C 13 0.2809 0.7668 0.5772 -0.1889 -0.5455 0.8166 0.941 -0.3384 -0.0084 -0.0518 0.0215 0.0303 -6.954 2.886 4.067 -2.481 1.03 1.451 -2.32 0.963 1.357 41 C 13 0.2816 0.7712 0.571 -0.2312 -0.523 0.8204 0.9313 -0.363 0.031 -0.0513 0.0213 0.03 -6.887 2.862 4.025 -2.457 1.021 1.436 -2.297 0.955 1.342 42 C 13 -0.4911 0.6555 -0.5736 -0.3832 0.4288 0.8181 0.7823 0.6216 0.0406 -0.0531 0.0223 0.0308 -7.13 2.991 4.14 -2.544 1.067 1.477 -2.378 0.998 1.381 43 C 13 -0.4815 0.6598 -0.577 -0.3304 0.473 0.8167 0.8118 0.5839 -0.0097 -0.0532 0.0222 0.031 -7.134 2.978 4.156 -2.546 1.063 1.483 -2.38 0.993 1.386 44 C 13 0.3353 0.7454 0.5762 -0.2243 -0.5309 0.8172 0.915 -0.4033 -0.0108 -0.0529 0.022 0.0309 -7.097 2.953 4.144 -2.533 1.054 1.479 -2.367 0.985 1.382 45 C 13 0.3417 0.7456 0.5721 -0.277 -0.5018 0.8194 0.898 -0.4385 0.0351 -0.0527 0.022 0.0307 -7.066 2.952 4.114 -2.521 1.053 1.468 -2.357 0.985 1.372 46 C 13 -0.4 0.4199 0.8147 0.7458 0.6658 0.0231 -0.5327 0.6168 -0.5795 -0.0458 -0.0391 0.0849 -6.151 -5.247 11.398 -2.195 -1.872 4.067 -2.052 -1.75 3.802 47 C 13 -0.2302 -0.5377 0.8111 0.9344 -0.3549 0.0299 0.2718 0.7648 0.5842 -0.0443 -0.0376 0.082 -5.947 -5.052 10.999 -2.122 -1.803 3.925 -1.984 -1.685 3.669 48 C 13 -0.3699 0.4493 0.8132 0.7953 0.6056 0.0271 -0.4803 0.6567 -0.5814 -0.0453 -0.0386 0.0839 -6.081 -5.183 11.264 -2.17 -1.85 4.019 -2.028 -1.729 3.757 49 C 13 -0.2656 -0.5187 0.8127 0.9045 -0.4259 0.0238 0.3337 0.7414 0.5823 -0.045 -0.0382 0.0832 -6.032 -5.131 11.163 -2.152 -1.831 3.983 -2.012 -1.711 3.723 50 C 13 0.7714 -0.1786 0.6108 0.4504 0.8313 -0.3257 -0.4496 0.5264 0.7217 -0.0045 -5.0E-4 0.0049 -2.381 -0.255 2.636 -0.849 -0.091 0.94 -0.794 -0.085 0.879 51 H 1 0.516 -0.4784 0.7105 0.74 0.6667 -0.0885 -0.4314 0.5715 0.6981 -0.0049 -0.0016 0.0065 -2.623 -0.844 3.467 -0.936 -0.301 1.237 -0.875 -0.282 1.157 52 H 1 0.298 0.6369 0.711 0.9383 -0.3325 -0.0954 -0.1756 -0.6955 0.6967 -0.0049 -0.0016 0.0065 -2.631 -0.835 3.466 -0.939 -0.298 1.237 -0.877 -0.278 1.156 53 H 1 0.7395 0.425 0.522 -0.6337 0.7012 0.3268 -0.2271 -0.5725 0.7879 -0.0044 1.0E-4 0.0043 -2.344 0.048 2.296 -0.836 0.017 0.819 -0.782 0.016 0.766 54 H 1 0.8023 -0.1749 0.5708 0.4446 0.813 -0.3759 -0.3983 0.5554 0.73 -0.0043 -3.0E-4 0.0046 -2.286 -0.173 2.459 -0.816 -0.062 0.878 -0.763 -0.058 0.82 55 H 1 0.4681 -0.5218 0.7132 0.798 0.5963 -0.0874 -0.3797 0.61 0.6955 -0.0049 -0.0016 0.0065 -2.625 -0.868 3.493 -0.937 -0.31 1.246 -0.876 -0.29 1.165 56 H 1 0.3518 0.6112 0.709 0.9063 -0.4119 -0.0947 -0.2341 -0.6759 0.6988 -0.005 -0.0015 0.0065 -2.641 -0.81 3.452 -0.943 -0.289 1.232 -0.881 -0.27 1.151 57 H 1 0.7072 0.4079 0.5774 -0.6441 0.7085 0.2884 -0.2915 -0.5759 0.7638 -0.0045 0.0 0.0046 -2.41 -0.021 2.431 -0.86 -0.008 0.868 -0.804 -0.007 0.811 58 H 1 -0.6285 0.3194 0.7092 0.4985 -0.5345 0.6825 0.5971 0.7825 0.1767 -0.0018 -0.0012 0.0029 -0.948 -0.618 1.566 -0.338 -0.221 0.559 -0.316 -0.206 0.522 59 H 1 0.091 0.2662 0.9596 -0.5936 0.7882 -0.1624 0.7996 0.5549 -0.2297 -0.0015 -0.0011 0.0026 -0.785 -0.6 1.384 -0.28 -0.214 0.494 -0.262 -0.2 0.462 60 H 1 0.2263 -0.0395 0.9733 0.2378 0.9712 -0.0159 0.9446 -0.235 -0.2292 -0.0014 -0.0011 0.0025 -0.724 -0.609 1.333 -0.258 -0.217 0.476 -0.242 -0.203 0.445 61 H 1 -0.4498 -0.5995 0.662 0.2324 0.6372 0.7348 0.8624 -0.4844 0.1473 -0.0017 -0.0012 0.0029 -0.884 -0.661 1.546 -0.316 -0.236 0.552 -0.295 -0.221 0.516 62 H 1 -0.5917 0.3715 0.7154 0.4687 -0.5635 0.6803 0.6559 0.7379 0.1593 -0.0018 -0.0011 0.0029 -0.95 -0.61 1.56 -0.339 -0.218 0.557 -0.317 -0.203 0.52 63 H 1 0.1587 0.1836 0.9701 -0.519 0.8514 -0.0762 0.8399 0.4913 -0.2304 -0.0014 -0.0011 0.0025 -0.768 -0.586 1.354 -0.274 -0.209 0.483 -0.256 -0.195 0.452 64 H 1 0.1604 -0.2291 0.9601 0.3455 0.9242 0.1628 0.9246 -0.3056 -0.2274 -0.0014 -0.0012 0.0026 -0.754 -0.623 1.377 -0.269 -0.222 0.491 -0.251 -0.208 0.459 65 H 1 -0.5061 -0.5388 0.6735 0.2825 0.6343 0.7197 0.8149 -0.5545 0.1689 -0.0017 -0.0012 0.0029 -0.898 -0.653 1.552 -0.321 -0.233 0.554 -0.3 -0.218 0.518 66 H 1 -0.3594 0.4027 0.8418 -0.5674 0.6219 -0.5397 0.7409 0.6716 -0.0049 -0.005 -0.0011 0.0062 -2.677 -0.605 3.282 -0.955 -0.216 1.171 -0.893 -0.202 1.095 67 H 1 -0.1858 -0.5156 0.8365 0.297 0.782 0.548 0.9366 -0.3502 -0.0078 -0.0049 -0.0012 0.006 -2.604 -0.618 3.223 -0.929 -0.221 1.15 -0.869 -0.206 1.075 68 H 1 -0.3241 0.4298 0.8428 -0.5175 0.6652 -0.5383 0.7919 0.6106 -0.0068 -0.005 -0.0011 0.0061 -2.653 -0.601 3.255 -0.947 -0.215 1.161 -0.885 -0.201 1.086 69 H 1 2.63639202e-02 -9.85163369e-02 4.86450607e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 6 6 1 1 1 1 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 -0.016891520 -0.038961122 0.000038076 0.017840555 0.039167234 -0.000046381 -0.031584343 0.007308135 0.000117202 0.025369236 -0.036788977 -0.000032894 -0.025189918 0.036713199 0.000012193 0.031680992 -0.011287484 0.000020165 -0.014719823 0.029496763 -0.000423705 0.015171290 -0.029978354 0.000414009 0.025607544 0.011501090 0.000523744 0.010501599 -0.032372059 0.001161018 -0.005563282 -0.017308825 -0.000371666 -0.012827862 0.031241690 -0.001930017 0.000196154 0.014227837 -0.000646744 -0.015273336 -0.084362491 -0.002491854 0.001200603 0.037476296 0.001689406 0.000129129 -0.004974687 0.000055383 -0.057311751 -0.017622567 0.000048046 0.057332763 0.017572882 -0.000057560 -0.039826912 -0.028029076 0.001813649 0.039414224 0.030129919 -0.002784519 -0.006598239 -0.035853493 0.000863280 -0.004958638 0.034597377 0.000042056 0.051742354 0.027666396 -0.002542978 -0.045514545 0.021997612 0.002749954 0.037824151 0.028129388 -0.000184357 -0.037726845 -0.028003620 0.000181978 0.030330823 0.021808235 -0.004545001 -0.037946764 0.022556497 0.004313618 -0.030069132 -0.026023351 0.004424327 0.035190330 -0.019136883 -0.004545021 0.013826163 0.010195394 0.000761040 0.009052657 0.011724256 -0.001654767 -0.012857581 0.006945962 0.003215520 -0.017277726 0.008380565 0.000911019 -0.014625349 -0.011444888 0.000438781 -0.010314014 -0.010686666 0.002410069 0.012048984 -0.008153543 -0.002380997 0.016723781 -0.008171820 -0.000544361 -0.005117179 -0.000828314 0.004387469 -0.002460070 -0.006218230 -0.004549950 0.003516852 -0.004820754 0.004212205 0.006085850 0.000871593 -0.004199857 0.005287112 0.000478300 -0.004399057 0.002591382 0.005865949 0.004401957 -0.003581178 0.005128401 -0.004420093 -0.005466893 -0.000662591 0.004222659 -0.003783875 -0.003768095 -0.000306185 0.005073515 -0.001764954 -0.000642028 0.004132797 0.003261023 -0.000078596 -0.004857676 0.002293215 0.000284290 0.001699902 0.042048327 0.041582067 0.040842184 -0.003830043 -0.042676359 -0.036548962 -0.018360714 0.042566376 -0.017209705 0.039147609 -0.041660700 -0.005129860 -0.042281734 -0.041293121 -0.040340234 0.007129149 0.042627497 0.037974522 0.015393319 -0.042646976 0.013803599 -0.040236287 0.041496319 -0.041467222 0.003190154 0.041463209 -0.003170390 -0.041592308 -0.041592206 0.018042917 -0.037492589 0.041546327 0.037374377 0.018184034 -0.041349264 0.041048721 -0.006600130 -0.041433387 0.006529626 0.041152148 0.041570420 -0.014949892 0.038887173 -0.041587755 -0.038791798 -0.014995486 0.041448187 -0.044605008 -0.038363832 -0.000063046 0.055492991 -0.019301438 0.000047450 0.047620885 0.034524120 0.000065420 -0.053743039 0.023886162 -0.000044984 0.084362491 0.024731715 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 2.3065 2.2334 2.1789 2.1765 2.1746 2.1718 2.1651 2.1578 2.1589 2.1596 2.1598 2.1598 2.1597 open 1 1 1 -1615.66574445384 -1615.66574585610 -0.000001402255 -1615.66574587648 -0.000000020381 -1615.66574588173 -0.000000005250 -1615.66574588358 -0.000000001855 -1615.66574588390 -0.000000000317 -1615.66574588396 -0.000000000055 -1615.66574588 7 2.1597 1.609449703493e+03 -1.167029510536e+04 4.485759727991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2368338 IEndB= 2368338 NGot= 33554432 MDV= 31981541 LenX= 31981541 LenY= 31202735 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. 2.1597 (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 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