Gaussian 16 GINC-PAUL23 MR11XIBY Title AS64L-G16RevC.01 31-Mar-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 26 26 57 58 621 (5D, 7F) def2TZVPP 72 72 C1[X(C12H12IN)] C1[X(C12H12IN)] UM062X def2TZVPP FOpt # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 285.03956999999997 1 2 AuxInfo=1/0/N:24,22,12,10,1,2,19,13,5,4,6,3,18,17/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:26nC3C3C3C3C3C3HHHC3HC3C3HHHNI2CHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s1;s2;s4;s5;s10;s12;s10;s12;s13;s3s7s13;s6;s18;s19;s19;s19;s22;s22;s24;s24;/rC:2.1303,.4419,1.7735;.9447,-.2617,1.7962;.5165,-.9043,.6237;1.2685,-.851,-.5849;2.4881,-.1197,-.5853;2.8366,.4717,.5768;-1.1939,-1.654,1.4629;2.4903,.949,2.6583;.3517,-.32,2.6999;.7694,-1.5229,-1.7172;3.0847,-.0581,-1.4857;-.4199,-2.218,-1.662;-1.1267,-2.2488,-.4671;1.3351,-1.4869,-2.6386;-.8139,-2.7372,-2.5215;-2.0637,-2.7722,-.3499;-.6569,-1.6143,.6048;4.0521,2.1,-.3225;6.0608,2.4055,.5768;6.4642,3.0841,-.1455;6.6865,1.54,.6415;5.9974,3.097,1.9513;5.0561,3.2139,2.4465;7.1298,3.5581,2.536;8.074,3.4441,2.0457;7.0794,4.0377,3.4912; /software/all/Gaussian/g16.C02/bin/g16 /home/sc.uni-leipzig.de/hk42dyvu/Software/linux64load_C01_GeForce/l1.exe "/work/mr11xiby-G16-13088041/Gau-829031.inp" -scrdir="/work/mr11xiby-G16-13088041/" Mem=382GB CPU=0-127 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/6-IQ_Allyliodid_I_M06.chk # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title 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 1 1 1 2 2 3 3 4 4 5 5 6 7 10 10 12 12 13 13 18 19 19 19 22 22 24 24 2 6 8 3 9 4 17 5 10 6 11 18 17 12 14 13 15 16 17 19 20 21 22 23 24 25 26 1.3789 1.3899 1.0814 1.404 1.0824 1.4244 1.3717 1.4221 1.408 1.3497 1.0819 2.222 1.013 1.3786 1.0818 1.3886 1.0787 1.0796 1.3313 2.222 1.07 1.07 1.54 1.07 1.3552 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 10 10 13 12 12 16 3 3 7 6 18 18 18 20 20 21 19 19 23 22 22 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 12 12 12 13 13 13 17 17 17 18 19 19 19 19 19 19 22 22 22 24 24 24 6 8 8 3 9 9 4 17 17 5 10 10 6 11 11 5 18 18 12 14 14 13 15 15 16 17 17 7 13 13 19 20 21 22 21 22 22 23 24 24 25 26 26 117.5214 120.7949 121.6837 118.8167 120.8187 120.3646 122.0401 120.6201 117.3398 118.1785 118.5124 123.3091 116.5202 120.1606 123.3191 126.9231 129.9511 96.5381 120.9428 118.9251 120.1321 118.9973 121.7263 119.2765 123.0896 120.173 116.7373 117.5184 124.0348 118.4468 115.5621 98.9063 116.2246 112.6919 109.4712 109.4712 109.4712 119.8865 120.2269 119.8865 120.2269 119.8865 119.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 17 17 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 5 4 4 14 14 10 10 15 15 12 12 16 16 6 6 6 18 18 20 20 21 21 19 19 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 19 19 19 19 19 19 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 18 18 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 22 22 22 22 22 22 24 24 24 24 3 9 3 9 5 18 5 18 4 17 4 17 5 10 5 10 7 13 7 13 6 11 6 11 12 14 12 14 1 18 1 18 19 19 13 15 13 15 16 17 16 17 3 7 3 7 20 21 22 23 24 23 24 23 24 25 26 25 26 -0.0003 -180.0 179.9998 0.0001 -0.0001 144.6117 179.9998 -35.3884 0.0002 -179.9998 179.9999 -0.0001 0.0002 -179.9999 -179.9998 0.0 -0.0002 179.9997 179.9998 -0.0003 -0.0006 -179.9999 179.9996 0.0003 0.0002 -179.9997 180.0 0.0002 0.0006 -153.4577 179.9998 26.5416 76.3492 -131.4257 -0.0002 -179.9999 179.9997 0.0 -179.9996 -0.0001 0.0001 179.9996 0.0003 -179.9998 179.9999 -0.0003 169.8643 52.9081 -74.5897 10.9846 -169.0154 120.0 -60.0 -120.0 60.0 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 707 A 621 A 976 707 967.9197513368 26 1.00e+00 60 F Berny optimization. local minimum Step number 54 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00213 0.00577 0.01309 0.01458 0.01830 0.01946 0.01972 0.02023 0.02079 0.02145 0.02168 0.02223 0.02240 0.02270 0.02305 0.02317 0.02377 0.02430 0.02446 0.02524 0.02773 0.03509 0.03764 0.04648 0.09712 0.11962 0.13831 0.15343 0.15704 0.15883 0.15984 0.15992 0.16004 0.16019 0.16024 0.16072 0.16288 0.19443 0.20812 0.21987 0.22152 0.23167 0.24265 0.24725 0.24870 0.35711 0.35752 0.35824 0.35838 0.36040 0.36147 0.36598 0.36772 0.37137 0.37224 0.37347 0.37549 0.38282 0.40226 0.40883 0.42758 0.45246 0.45524 0.45657 0.46109 0.47544 0.49850 0.54833 0.55828 0.57622 0.77729 -2.65186488e-08 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 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 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 2.58018 2.68008 2.04270 2.65308 2.04549 2.67058 2.58020 2.67474 2.65674 2.58009 2.04368 3.91964 1.91478 2.60283 2.04615 2.62112 2.03877 2.04112 2.51181 7.69303 2.04519 2.03960 2.61104 2.05079 2.59914 2.04657 2.04235 2.11172 2.09024 2.08121 2.07395 2.10859 2.10062 2.11357 2.11347 2.05615 2.06998 2.06612 2.14700 2.09229 2.07431 2.11657 2.10480 2.07329 2.10493 2.11124 2.07562 2.09630 2.07428 2.12638 2.08252 2.15040 2.09599 2.03678 2.05130 2.16246 2.06935 1.01785 2.06287 1.02244 1.65944 2.05391 2.10595 2.12209 2.05631 2.16483 2.06200 2.10427 2.12133 2.05387 0.00550 3.13936 -3.13156 0.00229 0.00353 -3.11893 3.14062 0.01817 -0.01159 3.12937 3.13770 -0.00452 0.00864 3.13712 -3.13234 -0.00386 0.00248 -3.12558 -3.13972 0.01540 0.00049 3.13598 -3.12734 0.00815 -0.00859 3.14008 3.11927 -0.01525 -0.00649 3.11561 3.14136 -0.01972 1.20884 -1.91361 0.01039 -3.13545 -3.13835 -0.00101 3.13593 0.00054 -0.00152 -3.13691 -0.01392 3.14134 3.13349 0.00556 -1.35543 3.06254 0.89505 0.95109 -2.20074 -3.11266 0.01870 -0.02567 3.10569 -0.04144 -3.08831 3.08989 0.04302 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 -0.00004 -0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00000 0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00017 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00006 -0.00004 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00010 -0.00001 0.00033 -0.00017 -0.00000 -0.00004 0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 -0.00005 -0.00007 -0.00002 0.00018 0.00001 0.00021 0.00002 0.00004 0.00004 0.00006 0.00003 0.00002 0.00001 0.00000 -0.00005 -0.00002 -0.00004 -0.00001 -0.00008 -0.00008 -0.00007 -0.00007 0.00001 0.00000 -0.00000 -0.00001 0.00007 -0.00013 0.00008 -0.00013 -0.00010 0.00010 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 0.00039 0.00026 0.00019 0.00002 0.00012 -0.00016 -0.00006 -0.00026 -0.00016 -0.00004 0.00011 0.00007 0.00021 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00011 -0.00007 0.00004 0.00008 0.00005 -0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00009 0.00004 0.00010 0.00004 -0.00005 -0.00006 -0.00008 -0.00009 0.00005 0.00001 0.00006 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00000 0.00007 0.00005 -0.00004 -0.00003 -0.00009 -0.00007 -0.00009 -0.00004 -0.00007 -0.00002 0.00008 0.00003 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00017 0.00006 0.00010 0.00020 0.00012 0.00013 0.00006 0.00010 0.00003 0.00001 -0.00006 -0.00006 -0.00014 0.00004 -0.00007 0.00000 -0.00004 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00005 -0.00000 0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00020 0.00001 -0.00001 0.00001 -0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00007 -0.00007 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00009 0.00037 -0.00009 0.00005 -0.00011 0.00006 0.00006 -0.00003 -0.00003 -0.00001 0.00001 -0.00000 -0.00005 -0.00004 -0.00008 -0.00007 0.00008 0.00023 0.00010 0.00025 -0.00003 -0.00002 -0.00004 -0.00003 0.00008 0.00003 0.00008 0.00002 -0.00006 0.00000 -0.00006 0.00001 -0.00006 -0.00008 -0.00000 -0.00003 -0.00003 -0.00002 -0.00009 -0.00008 -0.00002 -0.00017 0.00001 -0.00014 -0.00002 0.00013 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00002 0.00005 0.00055 0.00032 0.00030 0.00021 0.00024 -0.00003 -0.00001 -0.00016 -0.00013 -0.00003 0.00005 0.00000 0.00007 2.58022 2.68001 2.04270 2.65304 2.04549 2.67060 2.58020 2.67473 2.65672 2.58011 2.04368 3.91959 1.91478 2.60285 2.04615 2.62109 2.03877 2.04112 2.51183 7.69323 2.04520 2.03959 2.61105 2.05079 2.59917 2.04657 2.04236 2.11172 2.09020 2.08126 2.07396 2.10855 2.10065 2.11356 2.11350 2.05613 2.06997 2.06614 2.14700 2.09230 2.07431 2.11656 2.10480 2.07336 2.10486 2.11124 2.07563 2.09629 2.07427 2.12637 2.08254 2.15040 2.09600 2.03677 2.05131 2.16246 2.06934 1.01784 2.06279 1.02281 1.65936 2.05396 2.10584 2.12215 2.05638 2.16479 2.06197 2.10426 2.12133 2.05387 0.00545 3.13932 -3.13164 0.00223 0.00361 -3.11870 3.14072 0.01842 -0.01161 3.12935 3.13766 -0.00456 0.00872 3.13715 -3.13226 -0.00384 0.00242 -3.12557 -3.13978 0.01541 0.00043 3.13590 -3.12734 0.00812 -0.00862 3.14005 3.11918 -0.01533 -0.00651 3.11544 3.14136 -0.01987 1.20882 -1.91348 0.01040 -3.13544 -3.13835 -0.00101 3.13593 0.00056 -0.00152 -3.13689 -0.01395 3.14137 3.13347 0.00561 -1.35488 3.06286 0.89535 0.95130 -2.20050 -3.11269 0.01869 -0.02583 3.10555 -0.04146 -3.08826 3.08989 0.04309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.001250 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.321794e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 7 10 10 12 12 13 13 18 19 19 19 22 22 24 24 2 6 8 3 9 4 17 5 10 6 11 18 17 12 14 13 15 16 17 19 20 21 22 23 24 25 26 1.3654 1.4182 1.081 1.4039 1.0824 1.4132 1.3654 1.4154 1.4059 1.3653 1.0815 2.0742 1.0133 1.3774 1.0828 1.387 1.0789 1.0801 1.3292 4.071 1.0823 1.0793 1.3817 1.0852 1.3754 1.083 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 10 10 13 12 12 16 3 3 7 6 18 18 18 20 20 21 19 19 23 22 22 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 12 12 12 13 13 13 17 17 17 18 19 19 19 19 19 19 22 22 22 24 24 24 6 8 8 3 9 9 4 17 17 5 10 10 6 11 11 5 18 18 12 14 14 13 15 15 16 17 17 7 13 13 19 20 21 22 21 22 22 23 24 24 25 26 26 120.9928 119.7619 119.2448 118.8287 120.8131 120.3566 121.0984 121.0929 117.8087 118.6011 118.3801 123.0142 119.8794 118.8493 121.2703 120.5961 118.7909 120.6038 120.9653 118.9245 120.1089 118.8473 121.8328 119.3195 123.2086 120.0915 116.6991 117.5309 123.8997 118.565 58.3184 118.194 58.5815 95.079 117.6805 120.6619 121.587 117.8181 124.0355 118.144 120.566 121.543 117.678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 17 17 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 5 4 4 14 14 10 10 15 15 12 12 16 16 6 6 6 18 18 20 20 21 21 19 19 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 19 19 19 19 19 19 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 18 18 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 22 22 22 22 22 22 24 24 24 3 9 3 9 5 18 5 18 4 17 4 17 5 10 5 10 7 13 7 13 6 11 6 11 12 14 12 14 1 18 1 18 19 19 13 15 13 15 16 17 16 17 3 7 3 7 20 21 22 23 24 23 24 23 24 25 26 25 0.3154 179.8722 -179.4254 0.1315 0.2021 -178.7012 179.9442 1.0408 -0.664 179.2997 179.7771 -0.2592 0.4951 179.7437 -179.4698 -0.2212 0.1424 -179.0823 -179.8928 0.8826 0.0282 179.6784 -179.1834 0.4668 -0.492 179.9131 178.7212 -0.8737 -0.372 178.5114 179.9865 -1.1301 69.2615 -109.6417 0.5954 -179.6483 -179.8145 -0.0582 179.6754 0.0311 -0.0872 -179.7314 -0.7975 179.9853 179.5357 0.3185 -77.6605 175.4706 51.2825 54.4932 -126.0931 -178.3424 1.0713 -1.471 177.9427 -2.3741 -176.9471 177.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.03956999999997 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -816.5543118 0.781725 0. 0.750235 7.713E-9 9.167E-6 -9.7032771,12.4848464,-2.7815693,16.9835519,-11.7394212,-6.6429436 C01 [X(C12H12I1N1)] -2.3428641 -3.3876682 1.8658873 0.000016547 0.000006085 -0.000024226 -0.000001671 -0.000023026 0.000003355 0.000001793 0.000013876 0.000010215 -0.000000324 -0.000002338 -0.000003796 0.000001406 -0.000001972 -0.000003405 -0.000013081 0.000018015 0.000034906 0.000004992 -0.000005329 0.000000871 -0.000008260 0.000000268 0.000006084 0.000001948 0.000000148 0.000002462 0.000003648 0.000011438 -0.000004619 -0.000004579 0.000003589 0.000000335 -0.000004139 -0.000004262 0.000008249 0.000006411 -0.000006401 -0.000009552 -0.000003236 0.000003082 -0.000003199 0.000001701 0.000001205 -0.000004576 0.000002392 -0.000003410 -0.000002314 -0.000003064 -0.000001110 0.000000926 -0.000004259 -0.000006865 0.000003522 -0.000000934 0.000025834 -0.000010202 -0.000003264 -0.000014315 0.000006855 0.000004208 -0.000000083 0.000002300 0.000014710 0.000013602 -0.000012110 -0.000003710 -0.000004377 -0.000001645 -0.000009882 -0.000021303 0.000005179 -0.000000128 -0.000000618 -0.000000729 0.000000775 -0.000001736 -0.000004885 285.03956999999997 AuxInfo=1/0/N:12,10,1,2,13,5,4,6,3,18,17;19,24,22/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3/rA:26nC3C3C3C3C3C3HHHC3HC3C3HHHNIC3HHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s1;s2;s4;s5;s10;s12;s10;s12;s13;s3s7s13;s6;;s19;s19;s19;s22;s22;s24;s24;/rC:2.0755,2.5077,.5274;1.4851,1.5388,1.2869;1.3618,.2446,.7571;1.824,-.0588,-.5435;2.4279,.97,-1.3051;2.5529,2.223,-.7774;.4605,-.5401,2.413;2.1867,3.5071,.924;1.1236,1.7588,2.2832;1.6767,-1.3751,-1.0149;2.7878,.741,-2.2989;1.1056,-2.3502,-.2274;.6629,-2.0106,1.0425;2.0265,-1.617,-2.0107;.9907,-3.3657,-.5729;.2006,-2.7168,1.7164;.792,-.7627,1.4817;3.4753,3.7358,-1.8558;5.2195,2.0836,1.4307;4.8645,2.3895,2.4062;5.7333,2.8192,.8308;5.0712,.7777,1.0044;5.4684,.5151,.0292;4.4624,-.2091,1.7442;4.0949,-.0022,2.7417;4.4112,-1.2296,1.3919; Gaussian 16 GINC-PAUL23 MR11XIBY Title AS64L-G16RevC.01 72 C1[X(C12H12IN)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.03956999999997 AuxInfo=1/0/N:12,10,1,2,13,5,4,6,3,18,17;19,24,22/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3/rA:26nC3C3C3C3C3C3HHHC3HC3C3HHHNIC3HHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s1;s2;s4;s5;s10;s12;s10;s12;s13;s3s7s13;s6;;s19;s19;s19;s22;s22;s24;s24;/rC:2.0755,2.5077,.5274;1.4851,1.5388,1.2869;1.3618,.2446,.7571;1.824,-.0588,-.5435;2.4279,.97,-1.3051;2.5529,2.223,-.7774;.4605,-.5401,2.413;2.1867,3.5071,.924;1.1236,1.7588,2.2832;1.6767,-1.3751,-1.0149;2.7878,.741,-2.2989;1.1056,-2.3502,-.2274;.6629,-2.0106,1.0425;2.0265,-1.617,-2.0107;.9907,-3.3657,-.5729;.2006,-2.7168,1.7164;.792,-.7627,1.4817;3.4753,3.7358,-1.8558;5.2195,2.0836,1.4307;4.8645,2.3895,2.4062;5.7333,2.8192,.8308;5.0712,.7777,1.0044;5.4684,.5151,.0292;4.4624,-.2091,1.7442;4.0949,-.0022,2.7417;4.4112,-1.2296,1.3919; Title Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 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 1 1 1 2 2 3 3 4 4 5 5 6 7 10 10 12 12 13 13 18 19 19 19 22 22 24 24 2 6 8 3 9 4 17 5 10 6 11 18 17 12 14 13 15 16 17 19 20 21 22 23 24 25 26 1.3654 1.4182 1.081 1.4039 1.0824 1.4132 1.3654 1.4154 1.4059 1.3653 1.0815 2.0742 1.0133 1.3774 1.0828 1.387 1.0789 1.0801 1.3292 4.071 1.0823 1.0793 1.3817 1.0852 1.3754 1.083 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 10 10 13 12 12 16 3 3 7 6 18 18 18 20 20 21 19 19 23 22 22 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 12 12 12 13 13 13 17 17 17 18 19 19 19 19 19 19 22 22 22 24 24 24 6 8 8 3 9 9 4 17 17 5 10 10 6 11 11 5 18 18 12 14 14 13 15 15 16 17 17 7 13 13 19 20 21 22 21 22 22 23 24 24 25 26 26 120.9928 119.7619 119.2448 118.8287 120.8131 120.3566 121.0984 121.0929 117.8087 118.6011 118.3801 123.0142 119.8794 118.8493 121.2703 120.5961 118.7909 120.6038 120.9653 118.9245 120.1089 118.8473 121.8328 119.3195 123.2086 120.0915 116.6991 117.5309 123.8997 118.565 58.3184 118.194 58.5815 95.079 117.6805 120.6619 121.587 117.8181 124.0355 118.144 120.566 121.543 117.678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 17 17 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 5 4 4 14 14 10 10 15 15 12 12 16 16 6 6 6 18 18 20 20 21 21 19 19 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 19 19 19 19 19 19 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 18 18 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 22 22 22 22 22 22 24 24 24 24 3 9 3 9 5 18 5 18 4 17 4 17 5 10 5 10 7 13 7 13 6 11 6 11 12 14 12 14 1 18 1 18 19 19 13 15 13 15 16 17 16 17 3 7 3 7 20 21 22 23 24 23 24 23 24 25 26 25 26 0.3154 179.8722 -179.4254 0.1315 0.2021 -178.7012 179.9442 1.0408 -0.664 179.2997 179.7771 -0.2592 0.4951 179.7437 -179.4698 -0.2212 0.1424 -179.0823 -179.8928 0.8826 0.0282 179.6784 -179.1834 0.4668 -0.492 179.9131 178.7212 -0.8737 -0.372 178.5114 179.9865 -1.1301 69.2615 -109.6417 0.5954 -179.6483 -179.8145 -0.0582 179.6754 0.0311 -0.0872 -179.7314 -0.7975 179.9853 179.5357 0.3185 -77.6605 175.4706 51.2825 54.4932 -126.0931 -178.3424 1.0713 -1.471 177.9427 -2.3741 -176.9471 177.0379 2.4648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00123 0.00183 0.00604 0.01294 0.01401 0.01490 0.01534 0.01626 0.01759 0.01824 0.01939 0.01979 0.02080 0.02113 0.02224 0.02247 0.02321 0.02436 0.02567 0.02678 0.02876 0.02964 0.03100 0.03150 0.03708 0.07276 0.08992 0.10327 0.11046 0.11114 0.11406 0.11790 0.12161 0.12432 0.12682 0.13019 0.13213 0.15200 0.17506 0.17688 0.18312 0.19035 0.19759 0.20141 0.21694 0.22273 0.26718 0.29216 0.29710 0.35700 0.36279 0.36286 0.36369 0.36396 0.36635 0.36769 0.36805 0.37045 0.37136 0.37322 0.38320 0.40080 0.41295 0.43476 0.45355 0.46362 0.50369 0.51126 0.53142 0.53503 0.55249 0.62448 Angle between quadratic step and forces= 73.48 degrees. 1 2 0.00057695 0.00000021 0.00000013 0.00000001 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 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 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 2.58018 2.68008 2.04270 2.65308 2.04549 2.67058 2.58020 2.67474 2.65674 2.58009 2.04368 3.91964 1.91478 2.60283 2.04615 2.62112 2.03877 2.04112 2.51181 7.69303 2.04519 2.03960 2.61104 2.05079 2.59914 2.04657 2.04235 2.11172 2.09024 2.08121 2.07395 2.10859 2.10062 2.11357 2.11347 2.05615 2.06998 2.06612 2.14700 2.09229 2.07431 2.11657 2.10480 2.07329 2.10493 2.11124 2.07562 2.09630 2.07428 2.12638 2.08252 2.15040 2.09599 2.03678 2.05130 2.16246 2.06935 1.01785 2.06287 1.02244 1.65944 2.05391 2.10595 2.12209 2.05631 2.16483 2.06200 2.10427 2.12133 2.05387 0.00550 3.13936 -3.13156 0.00229 0.00353 -3.11893 3.14062 0.01817 -0.01159 3.12937 3.13770 -0.00452 0.00864 3.13712 -3.13234 -0.00386 0.00248 -3.12558 -3.13972 0.01540 0.00049 3.13598 -3.12734 0.00815 -0.00859 3.14008 3.11927 -0.01525 -0.00649 3.11561 3.14136 -0.01972 1.20884 -1.91361 0.01039 -3.13545 -3.13835 -0.00101 3.13593 0.00054 -0.00152 -3.13691 -0.01392 3.14134 3.13349 0.00556 -1.35543 3.06254 0.89505 0.95109 -2.20074 -3.11266 0.01870 -0.02567 3.10569 -0.04144 -3.08831 3.08989 0.04302 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00009 0.00000 -0.00004 -0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00000 -0.00003 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00039 0.00001 -0.00000 0.00001 -0.00000 0.00006 0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00002 -0.00005 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00010 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00007 0.00017 0.00050 -0.00034 0.00010 -0.00018 0.00007 0.00010 -0.00005 -0.00005 -0.00002 0.00001 0.00001 -0.00007 -0.00002 -0.00013 -0.00008 0.00015 0.00022 0.00021 0.00029 -0.00007 -0.00007 -0.00012 -0.00012 0.00012 0.00004 0.00012 0.00004 -0.00007 0.00004 -0.00007 0.00004 -0.00004 -0.00006 0.00005 0.00003 -0.00008 -0.00006 -0.00017 -0.00015 -0.00009 -0.00017 -0.00007 -0.00015 -0.00002 0.00005 0.00005 0.00005 0.00003 0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00008 0.00004 -0.00005 0.00007 0.00102 0.00080 0.00063 0.00017 0.00020 0.00002 0.00005 -0.00018 -0.00015 -0.00002 -0.00004 0.00001 -0.00000 0.00004 -0.00009 0.00000 -0.00004 -0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00000 -0.00003 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00039 0.00001 -0.00000 0.00001 -0.00000 0.00006 0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00002 -0.00005 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00010 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00007 0.00017 0.00050 -0.00034 0.00010 -0.00018 0.00007 0.00010 -0.00005 -0.00005 -0.00002 0.00001 0.00001 -0.00007 -0.00002 -0.00013 -0.00008 0.00015 0.00022 0.00021 0.00029 -0.00007 -0.00007 -0.00012 -0.00012 0.00012 0.00004 0.00012 0.00004 -0.00007 0.00004 -0.00007 0.00004 -0.00004 -0.00006 0.00005 0.00003 -0.00008 -0.00006 -0.00017 -0.00015 -0.00009 -0.00017 -0.00007 -0.00015 -0.00002 0.00005 0.00005 0.00005 0.00003 0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00008 0.00004 -0.00005 0.00007 0.00102 0.00080 0.00063 0.00017 0.00020 0.00002 0.00005 -0.00018 -0.00015 -0.00002 -0.00004 0.00001 -0.00000 2.58022 2.67999 2.04270 2.65304 2.04549 2.67060 2.58021 2.67471 2.65673 2.58012 2.04368 3.91961 1.91478 2.60284 2.04615 2.62110 2.03877 2.04112 2.51182 7.69343 2.04520 2.03959 2.61105 2.05079 2.59920 2.04658 2.04236 2.11171 2.09020 2.08127 2.07397 2.10854 2.10065 2.11355 2.11350 2.05613 2.06997 2.06614 2.14699 2.09229 2.07431 2.11657 2.10481 2.07337 2.10484 2.11124 2.07563 2.09629 2.07427 2.12638 2.08253 2.15039 2.09600 2.03678 2.05131 2.16245 2.06934 1.01778 2.06305 1.02294 1.65910 2.05401 2.10577 2.12217 2.05641 2.16478 2.06195 2.10425 2.12134 2.05388 0.00544 3.13935 -3.13169 0.00221 0.00368 -3.11870 3.14083 0.01845 -0.01166 3.12930 3.13758 -0.00464 0.00876 3.13716 -3.13222 -0.00382 0.00241 -3.12554 -3.13979 0.01544 0.00045 3.13592 -3.12729 0.00818 -0.00867 3.14002 3.11910 -0.01540 -0.00659 3.11544 3.14128 -0.01987 1.20882 -1.91356 0.01044 -3.13540 -3.13833 -0.00099 3.13593 0.00057 -0.00153 -3.13688 -0.01400 3.14137 3.13344 0.00563 -1.35441 3.06334 0.89568 0.95126 -2.20053 -3.11264 0.01875 -0.02586 3.10554 -0.04146 -3.08835 3.08991 0.04302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.002551 0.000577 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.001868e-08 def2TZVPP (5D, 7F) 707 A 621 A 621 976 707 58 57 1010.2107314499 26 26 26 1.00e+00 60 F 0.000000 1.365372 0.000000 2.384104 1.403948 0.000000 2.792326 2.453123 1.413209 0.000000 2.417985 2.816242 2.432210 1.415411 0.000000 1.418236 2.422783 2.772684 2.406855 1.365326 0.000000 3.930987 2.576738 2.042040 3.291096 4.469382 4.710778 0.000000 1.080951 2.120839 3.369325 3.873095 3.385838 2.162813 4.645013 0.000000 2.133068 1.082426 2.163039 3.432870 3.898667 3.409672 2.396116 2.456430 0.000000 4.196890 3.718358 2.421243 1.405888 2.479577 3.710907 3.731840 5.277814 4.583107 0.000000 3.408293 3.897671 3.408667 2.156418 1.081469 2.136957 5.409176 4.289506 4.980095 2.713143 0.000000 5.010913 4.190633 2.787004 2.422038 3.732815 4.828197 3.265558 6.066451 4.815282 1.377356 4.083678 0.000000 4.761872 3.651554 2.378121 2.769969 4.184565 4.980711 2.020251 5.725403 3.994950 2.380014 4.821954 1.387036 0.000000 4.843244 4.596344 3.401114 2.149753 2.711381 4.067402 4.814614 5.907119 5.536109 1.082778 2.494538 2.136772 3.366915 0.000000 6.073276 5.268593 3.865328 3.410415 4.626106 5.806620 4.144948 7.134899 5.868198 2.151422 4.803557 1.078871 2.133864 2.489649 0.000000 5.676678 4.465973 3.322413 3.848030 5.261502 6.012865 2.300217 6.580984 4.604827 3.382146 5.896832 2.175216 1.080115 4.293528 2.507176 0.000000 3.640538 2.411481 1.365383 2.379454 3.666735 4.137495 1.013257 4.526257 2.666502 2.718595 4.531804 2.353583 1.329192 3.801369 3.322142 2.055119 0.000000 3.024425 4.320235 4.845919 4.341471 3.008294 2.074185 6.752378 3.072490 5.154657 5.483047 3.104520 6.731023 7.023572 5.547576 7.632269 8.069743 6.210917 0.000000 3.298525 3.776703 4.326412 4.473989 4.064207 3.464908 5.522384 3.388361 4.196293 5.522244 4.650313 6.271519 6.138017 5.977662 7.182786 6.950916 5.263745 4.070979 0.000000 3.364854 3.660174 4.425966 4.892776 4.661114 3.937824 5.289349 3.258324 3.795676 6.003182 5.400764 6.597674 6.234810 6.604139 7.550065 6.949949 5.232213 4.680532 1.082270 0.000000 3.683556 4.460398 5.073917 5.045241 4.348297 3.613416 6.449077 3.613953 4.948094 6.120079 4.773912 7.018426 7.005734 6.441614 7.919370 7.876729 6.137629 3.627242 1.079308 1.849723 0.000000 3.492010 3.676854 3.755652 3.693179 3.515369 3.406642 4.997881 3.971927 4.263954 4.498299 4.015813 5.198730 5.216166 4.908674 6.025456 6.036646 4.572975 4.413377 1.381703 2.146067 2.153197 0.000000 3.966148 4.300813 4.179399 3.733484 3.351470 3.473881 5.645766 4.530192 5.050234 4.363511 3.557647 5.225881 5.522516 4.533606 5.955934 6.406361 5.060771 4.230741 2.118096 3.086781 2.453928 1.085231 0.000000 3.815655 3.482728 3.285489 3.495332 3.850774 3.990019 4.070911 4.434210 3.912975 4.090562 4.478158 4.442946 4.263073 4.692007 5.233160 4.944958 3.721258 5.431142 2.434787 2.711575 3.408850 1.375408 2.116033 0.000000 3.909079 3.361951 3.386706 3.994070 4.483449 4.440006 3.688687 4.388705 3.484305 4.673847 5.260099 4.823329 4.324260 5.428704 5.651175 4.856556 3.616005 5.957686 2.708180 2.534744 3.781040 2.140000 3.084082 1.082996 0.000000 4.491126 4.029590 3.446043 3.436571 4.005785 4.481067 4.138344 5.253925 4.531375 3.645782 4.487876 3.847735 3.844669 4.173086 4.485907 4.477300 3.650333 6.006608 3.410618 3.785745 4.296013 2.148276 2.453284 1.080767 1.851569 0.000000 C12H12IN(1+,2) 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 0 285.03956999999997 AuxInfo=1/0/N:12,10,1,2,13,5,4,6,3,18,17;19,24,22/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,2.3,3.3/rA:26nC3C3C3C3C3C3HHHC3HC3C3HHHNIC3HHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s1;s2;s4;s5;s10;s12;s10;s12;s13;s3s7s13;s6;;s19;s19;s19;s22;s22;s24;s24;/rC:.1849,.1972,-1.4916;-1.1505,.2799,-1.7637;-2.0637,-.2554,-.8414;-1.6201,-.8836,.3443;-.2287,-.9553,.5934;.6513,-.4225,-.3042;-3.7229,.2642,-1.9123;.9009,.6127,-2.1868;-1.5034,.7553,-2.6698;-2.5843,-1.3949,1.2306;.115,-1.4305,1.5021;-3.9295,-1.2791,.9581;-4.3231,-.6573,-.2176;-2.2542,-1.8793,2.141;-4.6813,-1.6613,1.6309;-5.3572,-.533,-.5036;-3.4096,-.1856,-1.0601;2.6926,-.4741,.0602;.5847,3.0063,.1906;.3147,3.4759,-.7463;1.6316,2.9724,.4511;-.3896,2.5272,1.0452;-.0684,2.0895,1.9848;-1.7386,2.5821,.7826;-2.105,3.0535,-.1209;-2.4689,2.2389,1.5015; 0.8518233 0.2570637 0.2294781 1 -816.554311774 0.7817 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.00D-14 1.23D-09 XBig12= 4.85D+02 6.30D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.00D-14 1.23D-09 XBig12= 4.17D+01 1.36D+00. 78 vectors produced by pass 2 Test12= 8.00D-14 1.23D-09 XBig12= 1.33D+00 1.34D-01. 78 vectors produced by pass 3 Test12= 8.00D-14 1.23D-09 XBig12= 3.16D-02 1.91D-02. 78 vectors produced by pass 4 Test12= 8.00D-14 1.23D-09 XBig12= 4.04D-04 2.39D-03. 78 vectors produced by pass 5 Test12= 8.00D-14 1.23D-09 XBig12= 4.14D-06 2.38D-04. 78 vectors produced by pass 6 Test12= 8.00D-14 1.23D-09 XBig12= 3.80D-08 1.88D-05. 52 vectors produced by pass 7 Test12= 8.00D-14 1.23D-09 XBig12= 3.65D-10 1.59D-06. 11 vectors produced by pass 8 Test12= 8.00D-14 1.23D-09 XBig12= 3.09D-12 1.26D-07. 3 vectors produced by pass 9 Test12= 8.00D-14 1.23D-09 XBig12= 3.14D-14 1.60D-08. 3 vectors produced by pass 10 Test12= 8.00D-14 1.23D-09 XBig12= 9.51D-15 1.00D-08. 3 vectors produced by pass 11 Test12= 8.00D-14 1.23D-09 XBig12= 3.66D-15 3.24D-09. 3 vectors produced by pass 12 Test12= 8.00D-14 1.23D-09 XBig12= 3.22D-15 3.77D-09. 2 vectors produced by pass 13 Test12= 8.00D-14 1.23D-09 XBig12= 1.19D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 623 with 81 vectors. Isotropic polarizability for W= 0.000000 180.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.939 19.076 137.360 -6.893 -18.708 140.410 338.148 21.377 174.015 -10.822 -37.134 211.271 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 C C C C C C H H H C H C C H H H N I C H H C H C H H 13 13 13 13 13 13 1 1 1 13 1 13 13 1 1 1 14 127 13 1 1 13 1 13 1 1 0.00175 0.00205 0.00180 0.00204 -0.00016 0.00139 -0.00014 0.00037 -0.00008 0.00169 -0.00006 -0.00064 0.00115 -0.00022 -0.00004 -0.00018 0.00250 0.00001 0.08788 -0.01024 -0.01079 -0.05674 0.00259 0.07628 -0.00925 -0.00979 1.97223 2.30102 2.01842 2.29632 -0.17623 1.55919 -0.62112 1.63978 -0.34214 1.90316 -0.26480 -0.71442 1.29541 -0.99808 -0.17076 -0.82084 0.80906 0.00592 98.79487 -45.77873 -48.22076 -63.78758 11.56128 85.75510 -41.32528 -43.74329 0.70374 0.82106 0.72022 0.81939 -0.06288 0.55636 -0.22163 0.58511 -0.12209 0.67909 -0.09449 -0.25492 0.46224 -0.35614 -0.06093 -0.29290 0.28869 0.00211 35.25247 -16.33499 -17.20637 -22.76099 4.12535 30.59955 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19 C 13 0.9676 0.1669 -0.1893 -0.0671 0.8932 0.4446 0.2433 -0.4175 0.8755 -0.0411 -0.0052 0.0463 -21.931 -2.758 24.689 -7.826 -0.984 8.81 -7.315 -0.92 8.235 20 H 1 -0.2328 -0.4503 0.862 -0.0714 0.8919 0.4466 0.9699 -0.0425 0.2398 -0.0472 -0.002 0.0492 -25.174 -1.074 26.248 -8.983 -0.383 9.366 -8.397 -0.358 8.755 21 H 1 -0.0549 0.895 0.4428 0.3292 -0.4024 0.8542 0.9427 0.1926 -0.2725 -0.2002 0.0811 0.1192 -26.871 10.879 15.992 -9.588 3.882 5.706 -8.963 3.629 5.334 22 C 13 -0.0914 0.9307 0.3542 0.3663 -0.2993 0.881 0.926 0.2103 -0.3135 -0.0085 -0.005 0.0135 -4.53 -2.658 7.188 -1.616 -0.948 2.565 -1.511 -0.887 2.398 23 H 1 0.8464 -0.213 0.4881 -0.5318 -0.3865 0.7535 -0.0282 0.8973 0.4404 -0.3187 -0.305 0.6236 -42.762 -40.923 83.685 -15.259 -14.602 29.861 -14.264 -13.65 27.914 24 C 13 0.9402 0.1722 -0.2938 -0.0283 0.8994 0.4363 0.3393 -0.4019 0.8505 -0.0367 -0.0048 0.0415 -19.584 -2.545 22.129 -6.988 -0.908 7.896 -6.532 -0.849 7.381 25 H 1 -5.9114 -0.0001 0.0006 0.0009 2.7793 7.5480 18.5000 39.0391 50.8137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4076 39.0319 50.8120 76.6607 103.1521 115.3776 127.7295 158.6024 184.2873 235.9496 265.6141 383.1427 403.2095 434.6048 465.4483 514.5373 534.9092 547.5270 582.9771 593.9403 624.8910 635.0378 758.9510 784.2808 792.0251 830.5217 843.9640 859.1743 862.1820 867.0415 926.1767 938.2078 959.9541 1005.9667 1016.4060 1023.6460 1043.8450 1046.9491 1090.9832 1097.0161 1150.5252 1165.8885 1194.9909 1226.3618 1256.5271 1284.9518 1297.7869 1332.5259 1390.3136 1403.9521 1410.9175 1441.1151 1495.7924 1497.5369 1513.9205 1528.5879 1609.7320 1649.8545 1660.9746 1694.8675 3158.4631 3170.6242 3173.8763 3212.2436 3214.6184 3224.5506 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