Gaussian 16 GINC-AMD02 RESH000497 Cl3-c54h18 opt ES64L-G16RevC.02 15-Apr-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 73 73 180 180 1998 (5D, 7F) CBSB1 213 213 C1[X(C54H18Cl)] C1[X(C54H18Cl)] RHF STO-3G FOpt #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInputpop=full IOP(3/74=-78) IOP(6/7=3) IOP(3/5=10) IOP(3/175=01217700) IOP(3/177=414500) IOP(3/178=4859300) 684.0308 -1 1 AuxInfo=1/0/N: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;73;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72/rA:73nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:0,1.4026,0;1.2147,.7013,0;1.2147,-.7013,0;0,-1.4026,0;-1.2147,-.7013,0;-1.2147,.7013,0;-2.4407,2.8129,0;-2.4415,1.4096,0;2.4407,-2.8129,0;-3.6658,3.5139,0;-4.855,2.803,0;3.6658,-3.5139,0;-1.2102,4.9317,0;-1.2157,3.5202,0;1.2102,-4.9317,0;1.2157,-3.5202,0;-2.4643,5.6133,0;-3.6291,4.9409,0;2.4643,-5.6133,0;3.6291,-4.9409,0;0,5.6061,0;-4.855,-2.803,0;2.4407,2.8129,0;2.4415,1.4096,0;-2.4407,-2.8129,0;-2.4415,-1.4096,0;1.2157,3.5202,0;0,2.8192,0;-1.2157,-3.5202,0;0,-2.8192,0;3.6291,4.9409,0;3.6658,3.5139,0;-3.6291,-4.9409,0;-3.6658,-3.5139,0;2.4643,5.6133,0;1.2102,4.9317,0;-2.4643,-5.6133,0;-1.2102,-4.9317,0;4.8761,-1.4178,0;4.855,-2.803,0;-4.8761,1.4178,0;3.6564,-.7073,0;2.4415,-1.4096,0;-3.6564,.7073,0;6.0935,.6725,0;6.0935,-.6725,0;-6.0935,-.6725,0;-6.0935,.6725,0;4.8761,1.4178,0;3.6564,.7073,0;-4.8761,-1.4178,0;-3.6564,-.7073,0;4.855,2.803,0;0,-5.6061,0;4.5663,5.4776,0;-4.5663,-5.4776,0;7.0268,1.2157,0;-7.0268,-1.2157,0;5.791,3.3434,0;0,-6.6868,0;-2.4606,6.6933,0;2.4606,-6.6933,0;0,6.6868,0;-5.791,-3.3434,0;2.4606,6.6933,0;-2.4606,-6.6933,0;5.791,-3.3434,0;7.0268,-1.2157,0;-7.0268,1.2157,0;-5.791,3.3434,0;-4.5663,5.4776,0;4.5663,-5.4776,0;2.6467,4.3358,2; g16 Output=Cl3-c54h18.log nproc=64 mem=128GB chk=Cl3-c54h18.chk #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput 1/18=20,19=15,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=10,11=9,24=10,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1/1 7//1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=10,11=9,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15/3(-5) 2/9=110/2 6/7=3,19=2,28=1/1 99/9=1/99 Cl3-c54h18 opt 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 34.9688527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/precompiled/gaussian/16c2/g16/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 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 15 16 17 17 18 19 19 20 21 21 22 22 22 23 23 23 24 25 25 25 26 27 27 29 29 31 31 31 31 32 32 33 33 33 35 35 35 37 37 38 39 39 39 40 41 41 42 42 44 45 45 45 46 47 47 47 48 49 49 51 53 54 2 6 28 3 24 4 43 5 30 6 26 8 8 10 14 44 12 16 43 11 18 41 70 20 40 14 17 21 28 16 19 54 30 18 61 71 20 62 72 36 63 34 51 64 24 27 32 50 26 29 34 52 28 36 30 38 32 35 55 73 53 73 34 37 56 36 65 73 38 66 54 40 42 46 67 44 48 43 50 52 46 49 57 68 48 51 58 69 50 53 52 59 60 1.4026 1.4026 1.4167 1.4026 1.4167 1.4026 1.4167 1.4026 1.4167 1.4026 1.4167 1.4167 1.4033 1.4115 1.4145 1.4033 1.4115 1.4145 1.4033 1.3855 1.4274 1.3855 1.0807 1.4274 1.3855 1.4115 1.4274 1.3855 1.4033 1.4115 1.4274 1.3855 1.4033 1.345 1.0799 1.0799 1.345 1.0799 1.0799 1.3855 1.0807 1.3855 1.3855 1.0807 1.4033 1.4145 1.4115 1.4033 1.4033 1.4145 1.4115 1.4033 1.4033 1.4115 1.4033 1.4115 1.4274 1.345 1.0799 2.309 1.3855 2.3904 1.4274 1.345 1.0799 1.4274 1.0799 2.3802 1.4274 1.0799 1.3855 1.3855 1.4115 1.4274 1.0807 1.4115 1.4274 1.4033 1.4145 1.4145 1.345 1.4274 1.0799 1.0799 1.345 1.4274 1.0799 1.0799 1.4115 1.3855 1.4115 1.0807 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 10 6 6 7 12 12 16 7 7 11 10 10 41 9 9 20 14 14 17 7 7 13 16 16 19 9 9 15 13 13 18 10 10 17 15 15 20 12 12 19 13 13 36 34 34 51 24 24 27 2 2 23 26 26 29 5 5 25 23 23 28 1 1 14 25 25 30 4 4 16 32 32 35 55 23 23 23 31 53 34 34 37 22 22 25 31 31 36 36 65 21 21 27 33 33 38 29 29 37 40 40 42 12 12 39 11 11 44 39 39 43 3 3 9 8 8 41 46 46 49 39 39 45 48 48 51 41 41 47 45 45 50 24 24 42 22 22 47 26 26 44 32 32 49 15 15 38 32 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 32 32 32 32 32 33 33 33 34 34 34 35 35 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 51 51 51 52 52 52 53 53 53 54 54 54 73 6 28 28 3 24 24 4 43 43 5 30 30 6 26 26 5 8 8 10 14 14 7 44 44 16 43 43 11 18 18 41 70 70 20 40 40 17 21 21 13 28 28 19 54 54 15 30 30 18 61 61 17 71 71 20 62 62 19 72 72 36 63 63 51 64 64 27 32 32 23 50 50 29 34 34 25 52 52 28 36 36 14 27 27 30 38 38 16 29 29 35 55 55 73 31 53 73 53 73 37 56 56 25 33 33 36 65 65 73 73 27 35 35 38 66 66 37 54 54 42 46 46 39 67 67 44 48 48 43 50 50 9 42 42 41 52 52 49 57 57 45 68 68 51 58 58 47 69 69 50 53 53 42 49 49 47 52 52 44 51 51 49 59 59 38 60 60 35 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 119.7442 120.0334 120.2224 119.9665 119.9666 120.0669 120.2224 119.7442 120.0334 119.3519 118.3035 122.3446 121.7409 119.1296 119.1296 118.3035 119.3519 122.3446 118.3035 119.3519 122.3446 120.2224 120.0334 119.7442 118.3035 119.3519 122.3446 120.2224 120.0334 119.7442 121.4741 118.3277 120.1982 121.4742 118.3277 120.1982 121.4741 118.3277 120.1982 121.4742 118.3277 120.1982 121.7408 119.1296 119.1296 121.7409 119.1296 119.1296 120.0334 119.7442 120.2224 119.9665 119.9666 120.0669 120.0334 119.7442 120.2224 119.9665 119.9666 120.0669 120.0334 120.2224 119.7442 119.9666 119.9666 120.0669 120.0334 120.2224 119.7442 119.9666 119.9666 120.0669 121.4742 118.3277 120.1982 119.9647 118.3035 119.3519 78.503 122.3446 122.8444 121.4742 118.3277 120.1982 119.3519 122.3446 118.3035 121.4741 120.1982 118.3277 79.1044 122.4804 119.3519 122.3446 118.3035 121.4741 120.1982 118.3277 118.3035 119.3519 122.3446 119.3519 122.3446 118.3035 121.7409 119.1296 119.1296 119.3519 122.3446 118.3035 119.7442 120.2224 120.0334 119.9665 119.9666 120.0669 119.7442 120.0334 120.2224 121.4741 120.1981 118.3277 121.4741 118.3277 120.1981 121.4741 120.1981 118.3277 121.4741 118.3277 120.1981 118.3035 122.3446 119.3519 120.0334 119.7442 120.2224 122.3446 119.3519 118.3035 120.0334 119.7442 120.2224 121.7409 119.1296 119.1296 121.7408 119.1296 119.1296 60.9337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 6 6 28 28 2 2 28 28 2 2 6 6 1 1 24 24 1 1 3 3 2 2 43 43 2 2 4 4 3 3 30 30 3 3 5 5 4 4 26 26 4 4 6 6 1 1 5 5 10 10 14 14 8 8 14 14 8 8 10 10 6 6 7 7 16 16 43 43 12 12 43 43 12 12 16 16 7 7 18 18 7 7 11 11 10 10 70 70 9 9 40 40 9 9 20 20 17 17 21 21 14 14 21 21 14 14 17 17 7 7 13 13 19 19 54 54 16 16 54 54 16 16 19 19 9 9 15 15 13 13 61 61 15 15 62 62 13 13 63 63 51 51 64 64 34 34 64 64 27 27 32 32 24 24 32 32 24 24 24 27 27 27 2 2 23 23 29 29 34 34 26 26 34 34 26 26 29 29 5 5 25 25 23 23 36 36 23 23 28 28 25 25 38 38 25 25 30 30 35 35 55 55 32 32 55 55 23 23 31 31 73 73 23 53 37 37 56 56 34 34 56 56 31 31 65 65 73 73 36 65 33 33 66 66 29 29 37 37 42 42 46 46 40 40 46 46 40 40 42 42 11 11 48 48 11 11 44 44 39 39 50 50 39 39 43 43 8 8 41 41 49 49 57 57 46 46 57 57 51 51 58 58 48 48 58 58 45 45 53 53 45 45 50 50 22 22 47 47 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 37 37 37 37 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 44 44 44 44 45 45 45 45 45 45 45 45 47 47 47 47 47 47 47 47 49 49 49 49 49 49 49 49 51 51 51 51 2 2 2 2 6 6 6 6 28 28 28 28 3 3 3 3 24 24 24 24 4 4 4 4 43 43 43 43 5 5 5 5 30 30 30 30 6 6 6 6 26 26 26 26 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 44 44 44 44 12 12 12 12 16 16 16 16 43 43 43 43 11 11 11 11 18 18 18 18 41 41 41 41 20 20 20 20 40 40 40 40 14 14 14 14 17 17 17 17 21 21 21 21 28 28 28 28 16 16 16 16 19 19 19 19 54 54 54 54 30 30 30 30 18 18 18 18 20 20 20 20 36 36 36 36 34 34 34 34 51 51 51 51 24 24 24 24 27 27 27 27 32 32 32 32 32 32 50 50 50 50 26 26 26 26 29 29 29 29 34 34 34 34 52 52 52 52 28 28 28 28 36 36 36 36 30 30 30 30 38 38 38 38 32 32 32 32 35 35 35 35 53 53 53 53 53 53 73 73 34 34 34 34 37 37 37 37 36 36 36 36 36 36 73 73 38 38 38 38 54 54 54 54 40 40 40 40 42 42 42 42 46 46 46 46 44 44 44 44 48 48 48 48 43 43 43 43 50 50 50 50 52 52 52 52 46 46 46 46 49 49 49 49 48 48 48 48 51 51 51 51 50 50 50 50 53 53 53 53 52 52 52 52 3 24 3 24 5 8 5 8 14 27 14 27 4 43 4 43 23 50 23 50 5 30 5 30 9 42 9 42 6 26 6 26 16 29 16 29 1 8 1 8 25 52 25 52 7 44 7 44 6 44 6 44 11 18 11 18 13 28 13 28 41 52 41 52 20 40 20 40 15 30 15 30 3 42 3 42 41 70 41 70 17 71 17 71 44 48 44 48 19 72 19 72 39 67 39 67 7 28 7 28 18 61 18 61 36 63 36 63 1 27 1 27 9 30 9 30 20 62 20 62 38 60 38 60 4 29 4 29 10 71 10 71 12 72 12 72 27 35 27 35 25 33 25 33 47 52 47 52 2 50 2 50 28 36 28 36 31 53 73 31 53 73 42 49 42 49 5 52 5 52 30 38 30 38 22 33 22 33 44 51 44 51 1 14 1 14 21 35 21 35 4 16 4 16 37 54 37 54 23 53 23 53 36 65 36 65 49 59 49 59 49 59 35 35 22 25 22 25 38 66 38 66 21 27 21 27 21 27 32 32 29 54 29 54 15 60 15 60 12 67 12 67 43 50 43 50 45 68 45 68 8 52 8 52 47 69 47 69 3 9 3 9 24 49 24 49 26 51 26 51 39 68 39 68 50 53 50 53 41 69 41 69 22 52 22 52 24 42 24 42 32 59 32 59 26 44 26 44 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 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 0.0 180.0 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 0.0 180.0 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 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 0.0 180.0 0.0 -121.3722 0.0 180.0 58.6278 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 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 95.2128 -84.7872 -96.9232 145.4261 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 121.1649 -58.8351 97.9414 -145.2961 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 0.0 180.0 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 0.0 180.0 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 2277 A 1998 A 3037 2277 7060.2639716807 73 1.00e+00 60 T IExCor= 1009 DFT=T Ex+Corr=PBE0DH ExCW=0 ScaHFX= 0.500000 ScaDFX= 0.500000 0.500000 0.875000 0.875000 ScalE2= 0.125000 0.125000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt NBasis= 1998 RedAO= T EigKep= 1.02D-06 NBF= 1998 NBsUse= 1930 1.00D-06 EigRej= 8.96D-07 NBFU= 1930 Berny optimization. local minimum Step number 25 out of a maximum of 438 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00361 0.00873 0.01415 0.01735 0.01851 0.01857 0.01860 0.01873 0.01893 0.01907 0.01911 0.01925 0.01927 0.01930 0.01935 0.01938 0.01953 0.01956 0.01960 0.01961 0.01964 0.01969 0.01972 0.01975 0.01975 0.01976 0.01978 0.01983 0.01985 0.01988 0.01992 0.01992 0.01994 0.01995 0.02001 0.02004 0.02012 0.02013 0.02026 0.02029 0.02031 0.02049 0.02077 0.02094 0.02125 0.02147 0.02162 0.02178 0.02202 0.02208 0.02214 0.02215 0.02215 0.02222 0.02227 0.02227 0.02229 0.02232 0.02279 0.02281 0.02281 0.02281 0.02281 0.02318 0.02426 0.02432 0.02435 0.02438 0.02439 0.02633 0.02668 0.03075 0.10772 0.12152 0.14280 0.15834 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16005 0.16009 0.16049 0.20582 0.22193 0.22526 0.22531 0.22547 0.22552 0.22791 0.23364 0.23555 0.23589 0.23642 0.23698 0.23811 0.24455 0.24574 0.24641 0.24763 0.24874 0.24996 0.24999 0.25000 0.25000 0.25000 0.25000 0.25001 0.25001 0.25003 0.25015 0.25018 0.25032 0.25204 0.25518 0.28328 0.30429 0.31268 0.31616 0.31824 0.32011 0.32207 0.32355 0.32528 0.33369 0.34328 0.34492 0.34880 0.35282 0.35905 0.35905 0.35906 0.35912 0.35918 0.35979 0.36001 0.36001 0.36001 0.36001 0.36001 0.36001 0.36002 0.36002 0.36008 0.36033 0.36117 0.36456 0.36935 0.37539 0.37906 0.38703 0.38738 0.40153 0.40586 0.40705 0.40997 0.41018 0.41093 0.41110 0.41318 0.41409 0.41577 0.41735 0.41956 0.42089 0.42109 0.42471 0.42492 0.42502 0.42537 0.42600 0.42826 0.42983 0.43183 0.43398 0.43467 0.43560 0.43904 0.44016 0.44104 0.44164 0.44256 0.44309 0.44556 0.44692 0.44905 0.45161 0.46358 0.46877 0.46900 0.46909 0.47043 0.47546 0.47591 0.47696 0.47714 0.47721 0.47838 0.48715 0.53922 0.54131 0.54189 0.54296 0.54417 0.55694 -7.24456421e-09 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 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 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 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 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 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 2.65247 2.65029 2.67833 2.65158 2.67393 2.65082 2.67777 2.65103 2.67796 2.65177 2.67711 2.67810 2.65397 2.66944 2.67226 2.65274 2.66720 2.67353 2.65217 2.61907 2.69857 2.61987 2.04323 2.69745 2.61997 2.66795 2.69842 2.61899 2.65091 2.66889 2.69771 2.61984 2.65403 2.54217 2.04152 2.04147 2.54235 2.04146 2.04158 2.62336 2.04291 2.61903 2.61989 2.04307 2.65197 2.67011 2.66355 2.65072 2.65367 2.67415 2.66847 2.65401 2.65191 2.66990 2.65292 2.66831 2.70183 2.54569 2.05229 6.55431 2.62292 7.41757 2.69822 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2.09468 2.09469 2.09493 2.09401 2.09425 2.08908 2.09534 2.09877 2.09270 2.09390 2.09658 2.09953 2.08789 2.09577 2.08271 2.06295 2.13753 2.12541 2.07895 2.07883 2.06229 2.08399 2.13691 2.06048 2.08556 2.13714 2.10111 2.09619 2.08589 2.06353 2.08295 2.13670 2.09885 2.09513 2.08921 2.12346 2.06211 2.09761 2.11961 2.06417 2.09941 2.11947 2.06429 2.09943 2.12271 2.06273 2.09774 2.12863 2.07884 2.07571 2.12422 2.07956 2.07941 2.09413 2.08862 2.10044 2.09566 2.09577 2.09176 2.09456 2.08974 2.09889 2.09394 2.09391 2.09533 2.09562 2.09139 2.09618 2.09229 2.09405 2.09685 2.09498 2.09874 2.08946 2.09304 2.09385 2.09630 2.10485 2.04042 2.13791 0.33479 2.07492 2.09679 3.14140 2.11148 1.04480 2.12061 2.06366 2.09892 2.08375 2.13601 2.06342 2.12632 2.09363 2.06323 2.61266 1.60729 2.07326 2.14147 2.06846 2.12136 2.09841 2.06341 2.06334 2.08338 2.13646 2.07893 2.13794 2.06632 2.12712 2.07850 2.07756 2.08313 2.13668 2.06337 2.09105 2.09584 2.09629 2.09244 2.09336 2.09739 2.08946 2.09513 2.09859 2.11995 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3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00002 3.14158 -3.14158 -0.00002 -0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14158 -3.14159 0.00001 -0.00002 3.14156 -3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14156 -3.14158 -0.00002 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 0.00001 -3.14158 -3.14158 0.00001 0.00001 3.14159 3.14159 -0.00001 3.14159 -0.00002 0.00001 3.14159 -0.00016 -3.14157 3.14156 0.00014 0.00008 -3.14155 3.14155 -0.00008 3.14156 -0.00008 -1.57030 0.00009 -3.14155 1.57142 0.00015 -3.14155 3.14156 -0.00014 -0.00014 -3.14156 3.14153 0.00011 0.00008 -3.14156 3.14159 -0.00004 -0.00005 3.14155 -3.14157 0.00004 0.00016 -3.14154 3.14159 -0.00011 -0.00003 3.14158 -3.14158 0.00003 -3.14159 0.00001 -0.00003 3.14156 -0.00004 3.14158 3.14159 0.00003 0.00003 -3.14158 3.14158 -0.00002 -0.00003 -3.14157 3.14151 -0.00004 -0.00004 3.14158 -3.14158 0.00005 0.00001 -3.14155 3.14156 -0.00000 3.14138 -0.00018 -1.57134 3.14151 3.14159 -0.00002 0.00000 3.14158 0.00000 3.14159 3.14159 -0.00000 -3.14154 0.00005 0.00002 -3.14157 3.14140 -0.00020 0.00026 -3.14152 -0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00000 -0.00001 3.14159 -3.14159 0.00001 0.00006 3.14156 -3.14155 -0.00005 3.14158 -0.00002 0.00001 3.14159 0.00007 3.14156 -3.14154 -0.00005 -3.14159 -0.00000 0.00002 -3.14158 -3.14156 -0.00009 0.00012 -3.14159 3.14157 0.00008 -0.00012 3.14158 -0.00014 3.14156 3.14156 0.00007 0.00001 -3.14158 -3.14159 0.00001 0.00003 3.14159 -3.14156 -0.00000 -0.00000 -3.14159 -3.14159 0.00001 -3.14159 0.00002 -0.00000 -3.14158 -3.14155 -0.00007 0.00007 3.14156 -3.14157 -0.00001 -0.00000 3.14155 0.00007 3.14155 -3.14154 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000616 0.000039 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.048543e-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 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 15 16 17 17 18 19 19 20 21 21 22 22 22 23 23 23 24 25 25 25 26 27 27 29 29 31 31 31 31 32 32 33 33 33 35 35 35 37 37 38 39 39 39 40 41 41 42 42 44 45 45 45 46 47 47 47 48 49 49 51 53 54 2 6 28 3 24 4 43 5 30 6 26 8 8 10 14 44 12 16 43 11 18 41 70 20 40 14 17 21 28 16 19 54 30 18 61 71 20 62 72 36 63 34 51 64 24 27 32 50 26 29 34 52 28 36 30 38 32 35 55 73 53 73 34 37 56 36 65 73 38 66 54 40 42 46 67 44 48 43 50 52 46 49 57 68 48 51 58 69 50 53 52 59 60 1.4036 1.4025 1.4173 1.4032 1.415 1.4028 1.417 1.4029 1.4171 1.4033 1.4167 1.4172 1.4044 1.4126 1.4141 1.4038 1.4114 1.4148 1.4035 1.386 1.428 1.3864 1.0812 1.4274 1.3864 1.4118 1.4279 1.3859 1.4028 1.4123 1.4276 1.3864 1.4045 1.3453 1.0803 1.0803 1.3454 1.0803 1.0804 1.3882 1.0811 1.3859 1.3864 1.0811 1.4034 1.413 1.4095 1.4027 1.4043 1.4151 1.4121 1.4044 1.4033 1.4129 1.4039 1.412 1.4297 1.3471 1.086 3.4684 1.388 3.9252 1.4278 1.345 1.0803 1.4276 1.0803 4.6017 1.4276 1.0804 1.3859 1.3867 1.4132 1.4285 1.0811 1.4118 1.4272 1.4043 1.4142 1.4152 1.3457 1.4278 1.0798 1.0802 1.3452 1.4276 1.0803 1.0804 1.4119 1.3867 1.412 1.0879 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 10 6 6 7 12 12 16 7 7 11 10 10 41 9 9 20 14 14 17 7 7 13 16 16 19 9 9 15 13 13 18 10 10 17 15 15 20 12 12 19 13 13 36 34 34 51 24 24 27 2 2 23 26 26 29 5 5 25 23 23 28 1 1 14 25 25 30 4 4 16 32 32 35 55 23 23 23 31 53 34 34 37 22 22 25 31 31 36 36 65 21 21 27 33 33 38 29 29 37 40 40 42 12 12 39 11 11 44 39 39 43 3 3 9 8 8 41 46 46 49 39 39 45 48 48 51 41 41 47 45 45 50 24 24 42 22 22 47 26 26 44 32 32 49 15 15 38 32 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 32 32 32 32 32 33 33 33 34 34 34 35 35 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 51 51 51 52 52 52 53 53 53 54 54 54 73 6 28 28 3 24 24 4 43 43 5 30 30 6 26 26 5 8 8 10 14 14 7 44 44 16 43 43 11 18 18 41 70 70 20 40 40 17 21 21 13 28 28 19 54 54 15 30 30 18 61 61 17 71 71 20 62 62 19 72 72 36 63 63 51 64 64 27 32 32 23 50 50 29 34 34 25 52 52 28 36 36 14 27 27 30 38 38 16 29 29 35 55 55 73 31 53 73 53 73 37 56 56 25 33 33 36 65 65 73 73 27 35 35 38 66 66 37 54 54 42 46 46 39 67 67 44 48 48 43 50 50 9 42 42 41 52 52 49 57 57 45 68 68 51 58 58 47 69 69 50 53 53 42 49 49 47 52 52 44 51 51 49 59 59 38 60 60 35 120.0024 119.9148 120.0828 119.9599 119.9778 120.0623 120.018 119.8926 120.0894 120.0222 119.9796 119.9982 119.9669 120.0163 120.0168 120.0306 119.9778 119.9916 119.6957 120.0539 120.2505 119.9035 119.9716 120.1249 120.2939 119.6276 120.0786 119.3307 118.1979 122.4714 121.7767 119.1154 119.1079 118.1604 119.4038 122.4358 118.0567 119.4942 122.4491 120.3845 120.1024 119.5131 118.2319 119.344 122.4241 120.255 120.0423 119.7027 121.6656 118.1501 120.1843 121.4449 118.2679 120.2871 121.4364 118.2755 120.2881 121.6225 118.1857 120.1918 121.9613 119.109 118.9297 121.7088 119.1503 119.1409 119.9855 119.6681 120.3464 120.072 120.0788 119.8491 120.0091 119.7333 120.2576 119.9741 119.9722 120.0537 120.0693 119.8287 120.102 119.8797 119.9805 120.1398 120.0334 120.2492 119.7174 119.9223 119.9688 120.1089 120.5978 116.91 122.4922 19.1838 118.8842 120.1393 179.9837 120.9765 59.8607 121.5019 118.2388 120.2593 119.3902 122.3845 118.2253 121.8306 119.9602 118.2091 149.6956 92.0953 118.7895 122.6981 118.5124 121.5451 120.2302 118.2246 118.2209 119.3692 122.41 119.1139 122.4949 118.3912 121.8747 119.0892 119.036 119.3545 122.4226 118.2229 119.8085 120.0828 120.1088 119.8878 119.9407 120.1715 119.7175 120.0421 120.2404 121.4641 120.951 117.5849 121.4169 118.2458 120.3373 121.4722 120.271 118.2568 121.5681 118.2186 120.2133 118.3131 121.7002 119.9867 119.9169 119.7512 120.332 122.3839 119.3784 118.2377 120.0058 119.7355 120.2587 120.6057 117.7846 121.6098 121.7579 119.1162 119.126 31.617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 6 6 28 28 2 2 28 28 2 2 6 6 1 1 24 24 1 1 3 3 2 2 43 43 2 2 4 4 3 3 30 30 3 3 5 5 4 4 26 26 4 4 6 6 1 1 5 5 10 10 14 14 8 8 14 14 8 8 10 10 6 6 7 7 16 16 43 43 12 12 43 43 12 12 16 16 7 7 18 18 7 7 11 11 10 10 70 70 9 9 40 40 9 9 20 20 17 17 21 21 14 14 21 21 14 14 17 17 7 7 13 13 19 19 54 54 16 16 54 54 16 16 19 19 9 9 15 15 13 13 61 61 15 15 62 62 13 13 63 63 51 51 64 64 34 34 64 64 27 27 32 32 24 24 32 32 24 24 24 27 27 27 2 2 23 23 29 29 34 34 26 26 34 34 26 26 29 29 5 5 25 25 23 23 36 36 23 23 28 28 25 25 38 38 25 25 30 30 35 35 55 55 32 32 55 55 23 23 31 31 73 73 23 53 37 37 56 56 34 34 56 56 31 31 65 65 73 73 36 65 33 33 66 66 29 29 37 37 42 42 46 46 40 40 46 46 40 40 42 42 11 11 48 48 11 11 44 44 39 39 50 50 39 39 43 43 8 8 41 41 49 49 57 57 46 46 57 57 51 51 58 58 48 48 58 58 45 45 53 53 45 45 50 50 22 22 47 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 37 37 37 37 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 44 44 44 44 45 45 45 45 45 45 45 45 47 47 47 47 47 47 47 47 49 49 49 49 49 49 49 49 51 51 51 2 2 2 2 6 6 6 6 28 28 28 28 3 3 3 3 24 24 24 24 4 4 4 4 43 43 43 43 5 5 5 5 30 30 30 30 6 6 6 6 26 26 26 26 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 44 44 44 44 12 12 12 12 16 16 16 16 43 43 43 43 11 11 11 11 18 18 18 18 41 41 41 41 20 20 20 20 40 40 40 40 14 14 14 14 17 17 17 17 21 21 21 21 28 28 28 28 16 16 16 16 19 19 19 19 54 54 54 54 30 30 30 30 18 18 18 18 20 20 20 20 36 36 36 36 34 34 34 34 51 51 51 51 24 24 24 24 27 27 27 27 32 32 32 32 32 32 50 50 50 50 26 26 26 26 29 29 29 29 34 34 34 34 52 52 52 52 28 28 28 28 36 36 36 36 30 30 30 30 38 38 38 38 32 32 32 32 35 35 35 35 53 53 53 53 53 53 73 73 34 34 34 34 37 37 37 37 36 36 36 36 36 36 73 73 38 38 38 38 54 54 54 54 40 40 40 40 42 42 42 42 46 46 46 46 44 44 44 44 48 48 48 48 43 43 43 43 50 50 50 50 52 52 52 52 46 46 46 46 49 49 49 49 48 48 48 48 51 51 51 51 50 50 50 50 53 53 53 53 52 52 52 3 24 3 24 5 8 5 8 14 27 14 27 4 43 4 43 23 50 23 50 5 30 5 30 9 42 9 42 6 26 6 26 16 29 16 29 1 8 1 8 25 52 25 52 7 44 7 44 6 44 6 44 11 18 11 18 13 28 13 28 41 52 41 52 20 40 20 40 15 30 15 30 3 42 3 42 41 70 41 70 17 71 17 71 44 48 44 48 19 72 19 72 39 67 39 67 7 28 7 28 18 61 18 61 36 63 36 63 1 27 1 27 9 30 9 30 20 62 20 62 38 60 38 60 4 29 4 29 10 71 10 71 12 72 12 72 27 35 27 35 25 33 25 33 47 52 47 52 2 50 2 50 28 36 28 36 31 53 73 31 53 73 42 49 42 49 5 52 5 52 30 38 30 38 22 33 22 33 44 51 44 51 1 14 1 14 21 35 21 35 4 16 4 16 37 54 37 54 23 53 23 53 36 65 36 65 49 59 49 59 49 59 35 35 22 25 22 25 38 66 38 66 21 27 21 27 21 27 32 32 29 54 29 54 15 60 15 60 12 67 12 67 43 50 43 50 45 68 45 68 8 52 8 52 47 69 47 69 3 9 3 9 24 49 24 49 26 51 26 51 39 68 39 68 50 53 50 53 41 69 41 69 22 52 22 52 24 42 24 42 32 59 32 59 26 44 26 0.0041 179.9913 -179.9954 -0.0083 0.0067 179.9929 -179.9938 -0.0075 -179.9982 0.0019 0.0022 -179.9976 -0.0094 -179.9997 -179.9966 0.0131 0.0127 -179.9987 179.9999 -0.0115 0.0039 -179.9941 179.9942 -0.0038 179.9967 -0.0115 0.0064 179.9982 0.0068 179.9923 -179.9952 -0.0097 0.0005 -179.9969 -179.9975 0.0051 -0.0121 -179.9984 -179.9976 0.0162 0.0125 179.9999 179.9979 -0.0147 0.0123 179.9983 179.9986 -0.0154 179.9947 0.0087 -0.0117 -179.9977 -0.0043 179.9968 -179.9979 0.0032 -179.997 0.0064 -0.0035 180.0 -179.9955 0.0131 -0.0095 179.9991 0.0007 -179.9997 179.998 -0.0025 -0.0011 179.9997 -179.9983 0.0025 179.997 0.0052 -0.0058 -179.9976 0.0008 179.9999 179.9997 -0.0012 -0.0015 179.9983 179.9996 -0.0006 -0.0016 -179.9999 179.9993 0.001 -0.0002 180.0 -179.9998 0.0005 0.0002 179.9998 179.9998 -0.0007 0.002 179.9985 -179.999 -0.0025 -0.0003 180.0001 -179.9993 0.0011 0.001 -179.9989 -180.0 0.0001 -0.0017 179.9982 -179.9982 0.0017 0.0009 -179.9999 -179.999 0.0002 -0.0004 179.9996 179.9996 -0.0005 0.0004 -179.9995 -179.9995 0.0006 0.0002 179.9976 -179.999 -0.0016 0.0001 180.0003 -180.0003 -0.0002 0.0 179.9998 -179.9999 -0.0001 0.0012 -179.9981 -179.9989 0.0018 0.0009 180.0 179.9998 -0.0011 179.9997 -0.0017 0.0008 179.9994 -0.0108 -179.9994 179.9973 0.0087 0.0044 -179.996 179.9962 -0.0041 180.0003 -0.0033 -89.9726 0.0084 -179.9951 90.0355 0.0081 -179.9982 179.9967 -0.0096 -0.0106 -179.998 179.9955 0.0081 0.006 -179.9971 179.9998 -0.0033 -0.0041 179.9968 -179.998 0.0029 0.0124 -179.9963 179.9997 -0.0089 0.0001 180.0002 -179.9996 0.0005 -180.0016 -0.0023 -0.0019 179.9974 -0.0032 179.9994 179.9999 0.0025 0.0019 -179.9988 179.9988 -0.0019 -0.0063 -180.0028 179.9907 -0.0058 -0.0001 180.0035 -179.9969 0.0067 -0.0013 -179.9965 179.9951 -0.0001 179.9798 -0.0154 -90.0302 179.9909 179.9996 -0.0013 -0.0001 179.999 0.0 180.0 179.9997 -0.0003 -179.9963 0.0044 0.0002 -179.9991 179.9855 -0.0138 0.0213 -179.9917 -0.0003 -179.9996 179.9997 0.0005 0.0005 -179.9996 179.9997 -0.0004 -0.0007 179.9997 -179.9998 0.0007 0.0035 179.9979 -179.9974 -0.003 179.9991 -0.0023 0.0 179.9986 0.0059 179.9973 -179.9957 -0.0043 -180.0 -0.0003 0.0016 -179.9987 -179.9975 -0.0057 0.0081 -180.0001 179.9992 0.0055 -0.0065 179.9999 -0.0116 179.9971 179.997 0.0057 0.0006 -179.998 -180.0005 0.001 0.0019 179.9982 -179.9971 -0.0008 -0.0004 -180.0 -179.9998 0.0006 -179.9997 0.0017 -0.0003 -179.9989 -179.9985 -0.0049 0.0051 179.9987 -179.9959 -0.0009 0.0004 179.9954 0.0057 179.997 -179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 0.00148 -0.00273 -0.00016 0.03682 0.00037 0.00137 0.00870 -0.00475 -0.03736 0.03258 0.03484 0.00084 0.01219 0.00102 -0.04312 0.01545 0.00082 -0.04518 -0.00040 -0.00008 0.00506 -0.00061 -0.00511 0.01386 0.01036 0.01349 -0.00187 -0.02037 0.00204 -0.00731 0.02068 -0.04672 -0.00098 0.02412 -0.00017 0.05017 -0.01348 -0.00303 -0.00597 -0.00242 0.00483 -0.00148 -0.00784 -0.00196 0.00136 0.01317 0.00439 -0.01076 0.00096 -0.01079 0.00191 -0.02086 -0.00928 0.00682 0.01930 0.01003 -0.00425 -0.00705 -0.00119 0.00607 0.00082 -0.00232 -0.00314 0.00099 -0.00254 0.00821 0.00775 0.01256 -0.00002 0.01539 0.01530 0.00567 -0.01523 0.01053 -0.00363 0.01149 -0.01219 0.00311 0.00212 -0.00497 0.00641 -0.00723 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4.04298 6.88439 0.20429 -1.60085 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 15 5PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 -9.9984 0.0745 -4.1954 10.8432 -374.4802 -320.0214 -347.4228 -0.0389 -23.7382 0.2082 -27.1721 27.2867 -0.1146 -0.0389 -23.7382 0.2082 -263.1133 2.9899 -17.5241 10.8235 -1.9938 -108.3541 -66.5290 0.4361 9.5871 1.2318 -23287.6361 -19806.6045 -778.2103 -18.2857 -604.4388 6.9659 -0.8086 -80.2940 1.2745 -6913.8653 -4646.4743 -3924.4457 7.2589 -4.6646 1.1940 C54H18Cl(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 684.0308 AuxInfo=1/0/N: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;73;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72/rA:73nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.43,1.1123,0;.9657,-.1851,0;.1095,-1.2968,-.0001;-1.281,-1.1116,0;-1.8164,.1851,.0001;-.9603,1.2969,-.0001;-.6421,3.7185,-.0001;-1.5006,2.6071,.0001;-.2047,-3.7177,0;-1.1854,5.0225,-.0001;-2.5618,5.1844,0;.3414,-5.0192,-.0001;1.629,4.643,-.0001;.7595,3.5307,0;-2.4726,-4.6485,0;-1.6073,-3.5323,0;1.0498,5.9482,-.0001;-.2832,6.1294,-.0001;-1.8923,-5.9528,0;-.5583,-6.1273,0;2.9996,4.4377,-.0001;-5.9851,.7397,.0001;3.2249,.7408,-.0001;2.3684,-.3708,-.0001;-4.0766,-.7413,.0001;-3.2207,.372,0;2.6865,2.0472,-.0001;1.2957,2.2344,0;-3.5365,-2.0493,.0001;-2.145,-2.2349,0;5.4779,1.6904,-.0001;4.6209,.546,-.0002;-6.3158,-1.7036,.0001;-5.4756,-.5492,.0001;4.9608,2.9343,0;3.5518,3.164,-.0001;-5.8021,-2.9467,.0001;-4.3925,-3.1723,.0001;2.5821,-4.0945,-.0002;1.7186,-5.1795,-.0001;-3.4246,4.0993,0;2.0442,-2.7876,-.0001;.6518,-2.6059,0;-2.8922,2.7918,0;4.8207,-3.1757,-.0003;4.0027,-4.2443,-.0002;-5.6653,3.1847,.0001;-4.8439,4.2501,0;4.3068,-1.8437,-.0003;2.906,-1.6664,-.0001;-5.1561,1.851,.0001;-3.7557,1.6705,.0001;5.1452,-.7391,-.0003;-3.8439,-4.445,.0001;6.5477,1.5033,0;-7.3861,-1.5569,.0002;5.8936,-3.2977,-.0003;-6.7367,3.3232,.0001;6.2279,-.8451,-.0003;-4.503,-5.3021,.0001;1.7138,6.8005,-.0002;-2.5536,-6.8071,0;3.6597,5.2938,-.0001;-7.0568,.8824,.0001;5.618,3.7918,0;-6.4571,-3.8059,.0002;2.1314,-6.1787,-.0001;4.4113,-5.2442,-.0002;-5.2513,5.2507,0;-2.9739,6.184,0;-.6974,7.1271,-.0001;-.1408,-7.1237,-.0001;8.5084,.0034,.0007; 0.0674916 0.0497656 0.0286444 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2226 2226 2226 2226 2226 MxSgAt= 73 MxSgA2= 73. 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. One-electron integral symmetry used in STVInt NBasis= 1998 RedAO= T EigKep= 1.06D-06 NBF= 1998 NBsUse= 1929 1.00D-06 EigRej= 9.22D-07 NBFU= 1929 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2203 2203 2203 2203 2203 MxSgAt= 73 MxSgA2= 73. 1 -3.93366235e+00 2.92933951e-02 -1.65057946e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 0.000254681 -0.001603971 0.000796875 -0.001272046 0.000144468 0.000812172 -0.001774667 0.000744640 -0.000010985 0.000809728 -0.000196952 -0.000012028 -0.000835347 0.000392707 -0.000017113 0.001363180 -0.000923282 0.000012363 0.003014674 0.002649130 0.000085127 -0.002021790 -0.001771952 -0.000023675 -0.001048969 0.001964882 -0.000010928 -0.000102884 0.003231202 -0.000013339 -0.001060225 -0.002141282 -0.000052800 0.003366949 -0.000094678 0.000008270 -0.005118809 -0.003411321 0.000831814 -0.005733257 0.003464637 0.000973052 -0.001021003 -0.000722994 -0.000001499 0.000680815 -0.000148342 0.000011259 0.003633679 -0.002432310 0.000130919 -0.002362153 -0.001801313 -0.000167449 0.001225808 -0.000413421 -0.000028164 -0.001350841 0.000129792 -0.000031855 0.009400264 -0.001766296 -0.004496431 -0.000856735 0.000478116 -0.000021045 -0.004614659 -0.019991749 -0.019937922 -0.002735714 0.013853009 -0.002745605 -0.000527395 -0.000992267 -0.000002560 0.000895210 0.000571868 -0.000006843 -0.014181556 -0.009842502 -0.016131577 0.011390601 0.004345347 -0.002409297 -0.000595347 -0.000958427 -0.000003239 0.000025966 0.000900606 -0.000008778 0.004673357 0.015702691 -0.038269837 0.018643678 -0.012444813 -0.020319262 0.000205381 0.000586721 -0.000016087 0.000225311 -0.000683856 -0.000003490 0.001953708 0.016780852 -0.047019890 -0.010938816 0.010791064 -0.016558407 0.000455084 0.000554876 -0.000015343 -0.000840556 -0.000116138 -0.000004310 0.003698785 0.002460907 -0.000005840 -0.001889382 -0.002948053 -0.000055349 -0.001561573 0.001968044 0.000005532 0.000968202 0.004504858 0.000054580 -0.000374578 -0.003206896 -0.000005494 0.001587455 0.000033830 -0.000010482 -0.004897626 0.003108564 0.000185940 -0.001006357 -0.004267123 -0.000215249 -0.000737089 0.000584663 -0.000026271 0.000896710 -0.000812115 -0.000030388 -0.001033489 -0.008777917 0.001109908 0.008203347 -0.003702329 0.001256063 -0.000242571 -0.001017008 -0.000002368 -0.000567697 0.000473987 0.000012009 -0.006730088 0.010424903 -0.007784515 0.000997893 -0.000349768 -0.000022254 -0.000214320 -0.000570154 0.001543566 -0.000461307 -0.000020658 0.000014348 0.000196637 0.000462291 0.000154891 -0.000235778 -0.000413842 0.000019239 -0.000297922 0.000476268 0.000940948 0.000008807 -0.000464590 0.000017893 0.000280893 0.000401617 0.000130150 -0.000241163 -0.000415374 0.000019896 0.000430983 0.000096971 0.000665498 -0.000399429 -0.000221980 0.000017591 0.000046043 -0.000501927 0.001216694 0.000209265 -0.000414609 0.000014346 0.000412425 -0.000297406 0.000039415 0.000236133 -0.000611629 0.000040550 -0.000280682 0.000369757 0.000023611 -0.000453154 0.000219673 0.000036456 -0.000619635 -0.000080925 0.000037614 0.000457744 -0.000060678 0.000024992 0.000387215 -0.011260093 0.165254383 0.165254383 0.012759176 (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) Closed 1 1 1 -2526.14080328869 -2526.14080409388 -0.000000805199 -2526.14080412126 -0.000000027379 -2526.14080412556 -0.000000004291 -2526.14080412677 -0.000000001215 -2526.14080412710 -0.000000000326 -2526.14080412703 0.000000000064 -2526.14080413 7 2.517809781310e+03 -1.966815537752e+04 7.750652261188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17169333709 LenY= 17164146703 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. (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX 1.10376 0.88599 0.23115 0.23131 0.16547 0.71174 0.51549 0.51682 0.43356 0.51952 0.09142 0.10253 0.32534 -0.01776 0.00114 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H Cl -0.007829 -0.028338 0.073945 -0.039460 0.015035 0.045993 0.127736 -0.198640 0.112422 0.442436 -0.388145 0.380548 0.329050 0.106209 0.383579 0.094327 -0.429055 -0.313041 -0.357551 -0.339573 -0.368962 -0.366653 0.158945 -0.099634 0.121621 -0.219372 0.181726 -0.192562 0.103085 -0.194444 -0.409032 0.303532 -0.438685 0.482600 -0.471304 0.611187 -0.366574 0.440901 0.310729 -0.372234 0.299180 0.149750 -0.233570 0.120003 -0.252270 -0.418666 -0.267556 -0.376546 0.202506 0.187097 0.347901 0.122722 -0.029877 -0.326910 0.049363 0.088336 0.154164 0.090524 -0.080907 0.024838 0.095530 0.087963 0.023930 0.026689 0.126821 0.093511 0.027976 0.089684 0.092435 0.026289 0.088596 0.095218 -0.949239 -1.00000 -1.12611697e+01 -6.32184668e-02 -1.05222154e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -28.6230 -0.1607 -0.0027 28.6235 -575.5956 -297.1429 -332.3670 -0.6077 -0.0245 -0.0003 -173.8938 104.5589 69.3348 -0.6077 -0.0245 -0.0003 -2460.0146 -1.3626 -0.0007 14.0205 -4.2761 -0.2065 0.8404 -0.1382 -0.0019 0.0033 -47696.6215 -18980.7657 -386.1202 -14.6400 -1.8335 -6.4457 -0.0273 -0.0051 0.0000 -7451.1510 -5066.0865 -3840.8412 0.0072 -0.0243 -0.3841 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