Gaussian 16 NSC-N1932 X_PEMAY Geo opt name of file ES64L-G16RevC.01 21-Nov-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 45 47 350 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UM062X 6-311+G(d,p) FOpt # opt freq m062x/6-311+g(d,p) 170.14579999999998 0 3 AuxInfo=1/0/N:11,10,12,2,1,4,7,13,3,8,5,9,6,14/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1/rA:21C3C3C3C3C3C3C3C3C3C3C3C3C2N1HHHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6s8;s8;s10;s9s11;s3;s13;s1;s2;s4;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/g16.orig /software/sse/easybuild/prefix/software/Gaussian/16.C.01-avx2-nsc1/g16/l1.exe "/scratch/local/Gau-141037.inp" -scrdir="/scratch/local/" nprocshared=16 chk=3e_core_t1.chk # opt freq m062x/6-311+g(d,p) 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Geo opt name of file 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 2 6 15 3 16 4 13 5 17 6 7 9 8 18 9 10 12 11 19 12 20 21 14 1.3975 1.379 1.1 1.4092 1.1 1.4 1.313 1.3831 1.1 1.4176 1.4782 1.4397 1.3368 1.1 1.447 1.4285 1.3377 1.35 1.1 1.4672 1.1 1.1 1.158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 8 7 7 9 6 6 8 8 8 11 10 10 12 9 9 11 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 6 15 15 3 16 16 4 13 13 5 17 17 6 7 7 5 9 9 8 18 18 9 10 10 8 12 12 11 19 19 12 20 20 11 21 21 117.3546 121.3227 121.3227 120.9758 119.5121 119.5121 121.1043 119.4479 119.4479 118.002 120.999 120.999 120.338 128.986 110.676 122.2252 133.7132 104.0616 105.9403 127.0299 127.0298 110.5886 139.7784 109.633 108.7335 144.3891 106.8774 105.1316 127.4342 127.4342 110.5416 124.7292 124.7292 107.8164 126.0918 126.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 3 3 13 13 14 14 16 16 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 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 6 6 15 15 2 2 15 15 1 1 16 16 2 2 13 13 3 3 17 17 4 4 7 7 4 4 6 6 1 1 5 5 5 5 18 18 7 7 10 10 7 7 9 9 6 6 8 8 8 8 19 19 10 10 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 3 16 3 16 5 9 5 9 4 13 4 13 5 17 5 17 6 7 6 7 1 9 1 9 8 18 8 18 8 12 8 12 9 10 9 10 6 12 6 12 11 19 11 19 11 21 11 21 12 20 12 20 9 21 9 21 -0.0009 179.9991 179.9991 -0.0009 0.0007 -179.9959 -179.9993 0.0041 -0.0015 179.9985 179.9985 -0.0015 0.004 -179.996 -179.996 0.004 -0.0041 179.9988 179.9959 -0.0013 0.0018 179.9993 179.9994 -0.0031 179.9995 -0.0004 0.0022 -179.9978 179.9999 -0.0062 0.0029 179.9968 -0.0003 179.9949 179.9997 -0.0051 -0.0017 -179.998 -179.9984 0.0054 179.998 -0.002 -0.0068 179.9932 -179.9957 0.0043 -0.0017 179.9982 0.0057 -179.9943 -179.9943 0.0057 -0.0026 179.9974 179.9974 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 364 A 350 A 560 364 736.0974703396 21 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01617 0.01690 0.01727 0.01885 0.01923 0.02012 0.02020 0.02043 0.02061 0.02079 0.02144 0.02210 0.02233 0.02247 0.02256 0.02324 0.02530 0.04893 0.08001 0.12372 0.14960 0.15996 0.16002 0.16003 0.16009 0.16043 0.20221 0.22360 0.22458 0.22802 0.24310 0.24766 0.25016 0.26469 0.27026 0.33661 0.33681 0.33682 0.33683 0.33684 0.33727 0.34086 0.34810 0.35946 0.36396 0.37945 0.39975 0.42614 0.44026 0.44590 0.47238 0.48460 0.50014 0.54786 0.55557 0.58806 1.29253 -3.10145622e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.61750 2.63836 2.04750 2.66038 2.04498 2.64220 2.71403 2.62588 2.04689 2.72048 2.73463 2.69322 2.64398 2.04024 2.76342 2.63472 2.70438 2.75675 2.04032 2.60037 2.04374 2.03943 2.17471 2.07795 2.10067 2.10456 2.09469 2.10947 2.07903 2.12912 2.07526 2.07881 2.06836 2.09369 2.12114 2.08694 2.28236 1.91388 2.10932 2.31655 1.85732 1.86532 2.18448 2.23338 1.90162 2.51281 1.86876 1.88664 2.49871 1.89783 1.86768 2.23260 2.18290 1.93075 2.16477 2.18766 1.85975 2.21755 2.20588 3.14135 3.14159 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -3.14159 -0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -3.14159 -0.00000 0.00001 -3.14159 3.14159 0.00000 -0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00000 -0.00004 0.00001 0.00000 0.00003 -0.00000 0.00003 -0.00014 -0.00007 0.00001 0.00006 -0.00001 -0.00005 -0.00003 0.00001 -0.00000 0.00004 0.00009 -0.00001 -0.00001 -0.00010 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00000 -0.00005 0.00007 -0.00002 0.00005 -0.00005 -0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00005 -0.00001 0.00004 -0.00002 -0.00004 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 0.00006 -0.00006 0.00002 -0.00005 0.00010 -0.00033 -0.00001 -0.00006 0.00004 0.00007 0.00012 -0.00010 -0.00011 -0.00006 0.00022 -0.00017 -0.00023 -0.00004 0.00020 -0.00004 -0.00009 -0.00001 0.00008 -0.00015 0.00007 0.00006 -0.00003 -0.00004 -0.00018 0.00013 0.00004 0.00015 -0.00012 -0.00003 -0.00003 0.00010 -0.00007 -0.00008 0.00005 0.00003 0.00003 -0.00001 -0.00001 0.00008 -0.00004 -0.00004 -0.00007 0.00002 0.00005 -0.00000 -0.00012 0.00013 -0.00001 0.00014 -0.00014 0.00000 0.00007 -0.00007 -0.00039 -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 -0.00005 0.00008 0.00003 0.00005 0.00000 -0.00007 -0.00018 0.00010 0.00012 -0.00004 -0.00021 -0.00003 0.00013 -0.00002 -0.00006 0.00026 0.00012 0.00002 -0.00045 0.00003 0.00009 -0.00000 0.00000 -0.00010 0.00010 0.00002 -0.00007 0.00004 -0.00009 0.00018 -0.00010 0.00012 -0.00016 0.00004 -0.00006 0.00005 0.00001 0.00000 0.00002 -0.00003 -0.00005 -0.00001 0.00006 0.00003 0.00010 -0.00013 0.00004 -0.00010 0.00006 0.00005 -0.00018 0.00013 0.00009 0.00010 -0.00019 -0.00006 0.00016 -0.00010 -0.00008 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00008 0.00001 0.00002 0.00006 0.00000 0.00011 -0.00040 -0.00019 0.00004 0.00016 0.00003 -0.00008 -0.00013 0.00002 -0.00008 0.00016 0.00009 -0.00012 -0.00002 -0.00025 -0.00001 -0.00000 -0.00001 0.00008 -0.00025 0.00017 0.00009 -0.00009 0.00000 -0.00026 0.00032 -0.00005 0.00027 -0.00028 0.00002 -0.00009 0.00015 -0.00006 -0.00008 0.00008 0.00000 -0.00003 -0.00002 0.00005 0.00011 0.00007 -0.00017 -0.00002 -0.00008 0.00010 0.00005 -0.00031 0.00026 0.00008 0.00024 -0.00032 -0.00006 0.00023 -0.00017 -0.00047 -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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 2.61742 2.63838 2.04751 2.66043 2.04498 2.64230 2.71364 2.62569 2.04693 2.72064 2.73466 2.69314 2.64386 2.04027 2.76335 2.63488 2.70448 2.75664 2.04030 2.60012 2.04373 2.03942 2.17469 2.07803 2.10043 2.10473 2.09477 2.10938 2.07904 2.12886 2.07557 2.07875 2.06862 2.09341 2.12116 2.08685 2.28251 1.91382 2.10923 2.31663 1.85732 1.86530 2.18446 2.23343 1.90172 2.51288 1.86858 1.88661 2.49863 1.89794 1.86773 2.23230 2.18316 1.93083 2.16502 2.18734 1.85969 2.21779 2.20571 3.14088 3.14159 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000027 0.000600 0.000127 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.547794e-07 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 2 6 15 3 16 4 13 5 17 6 7 9 8 18 9 10 12 11 19 12 20 21 14 1.3851 1.3962 1.0835 1.4078 1.0822 1.3982 1.4362 1.3896 1.0832 1.4396 1.4471 1.4252 1.3991 1.0797 1.4623 1.3942 1.4311 1.4588 1.0797 1.3761 1.0815 1.0792 1.1508 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 8 7 7 9 6 6 8 8 8 11 10 10 12 9 9 11 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 6 15 15 3 16 16 4 13 13 5 17 17 6 7 7 5 9 9 8 18 18 9 10 10 8 12 12 11 19 19 12 20 20 11 21 21 119.0577 120.3598 120.5825 120.0167 120.8636 119.1197 121.9897 118.9034 119.1068 118.5081 119.9597 121.5322 119.5729 130.7697 109.6574 120.8549 132.7286 106.4165 106.875 125.1618 127.9633 108.9547 143.9735 107.0718 108.0964 143.1657 108.7379 107.0104 127.9187 125.0709 110.6238 124.0324 125.3438 106.5561 127.0565 126.3874 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 3 13 14 16 -1 179.9862 -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 6 6 15 15 2 2 15 15 1 1 16 16 2 2 13 13 3 3 17 17 4 4 7 7 4 4 6 6 1 1 5 5 5 5 18 18 7 7 10 10 7 7 9 9 6 6 8 8 8 8 19 19 10 10 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 3 16 3 16 5 9 5 9 4 13 4 13 5 17 5 17 6 7 6 7 1 9 1 9 8 18 8 18 8 12 8 12 9 10 9 10 6 12 6 12 11 19 11 19 11 21 11 21 12 20 12 20 9 21 9 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 0.0 180.0001 -180.0 0.0001 0.0 -180.0 -180.0001 -0.0001 179.9999 -0.0001 0.0 180.0 180.0001 -0.0001 0.0001 179.9998 0.0001 -179.9998 -180.0 0.0002 -0.0001 -179.9999 179.9998 0.0 180.0002 -0.0001 0.0003 -180.0 -180.0 0.0002 -0.0003 -180.0001 -0.0005 -180.0002 -180.0002 0.0001 0.0005 180.0003 180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999998 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2.31772 2.35171 2.38812 2.38917 2.41822 2.41863 2.44680 2.48570 2.49928 2.53509 2.57895 2.63712 2.65393 2.66328 2.66495 2.70022 2.70563 2.71806 2.73705 2.75620 2.75822 2.76367 2.77481 2.79402 2.80060 2.82941 2.83998 2.86004 2.86596 2.91455 2.91791 2.94013 2.95250 2.98056 2.99454 3.00992 3.03552 3.04598 3.07900 3.07954 3.09367 3.10682 3.13257 3.13908 3.19035 3.23237 3.26189 3.27644 3.33285 3.35960 3.39481 3.42885 3.47855 3.50640 3.54272 3.58038 3.61050 3.64707 3.66295 3.72475 3.82635 4.06583 4.06630 4.08797 4.09690 4.10899 4.12749 4.22105 4.27479 4.49459 4.67776 4.69309 4.70039 4.84300 23.57439 23.79673 23.91866 23.95487 23.99385 24.02874 24.06470 24.12918 24.16257 24.21460 24.23851 24.27739 24.52832 35.98870 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4739 0.8806 0.0 0.8806 0.4739 0.0 -0.0 -0.0 1.0 -0.0521 -0.043 0.0951 -6.998 -5.766 12.764 -2.497 -2.057 4.554 -2.334 -1.923 4.257 1 C 13 -0.2957 0.9553 0.0 0.9553 0.2957 0.0 0.0 -0.0 1.0 -0.0366 -0.0312 0.0678 -4.911 -4.188 9.099 -1.752 -1.494 3.247 -1.638 -1.397 3.035 2 C 13 -0.1247 0.9922 0.0 0.9922 0.1247 0.0 -0.0 -0.0 1.0 -0.0668 -0.0616 0.1285 -8.97 -8.272 17.242 -3.201 -2.952 6.152 -2.992 -2.759 5.751 3 C 13 -0.2168 0.9762 -0.0 0.9762 0.2168 0.0 -0.0 -0.0 1.0 -0.0233 -0.0126 0.0359 -3.126 -1.691 4.817 -1.116 -0.603 1.719 -1.043 -0.564 1.607 4 C 13 -0.2143 0.9768 -0.0 0.9768 0.2143 0.0 -0.0 0.0 1.0 -0.0528 -0.0353 0.0881 -7.08 -4.74 11.821 -2.526 -1.691 4.218 -2.362 -1.581 3.943 5 C 13 -0.4593 0.8883 0.0 0.8883 0.4593 0.0 -0.0 -0.0 1.0 -0.0386 -0.013 0.0516 -5.182 -1.745 6.927 -1.849 -0.623 2.472 -1.728 -0.582 2.311 6 C 13 0.996 0.0893 -0.0 -0.0893 0.996 0.0 0.0 0.0 1.0 -0.2798 -0.2706 0.5504 -37.544 -36.314 73.858 -13.397 -12.958 26.354 -12.523 -12.113 24.636 7 C 13 -0.0 -0.0 1.0 0.3206 0.9472 0.0 0.9472 -0.3206 0.0 -0.0714 0.0147 0.0567 -9.583 1.975 7.608 -3.419 0.705 2.715 -3.196 0.659 2.538 8 C 13 0.8507 -0.5257 -0.0 0.5257 0.8507 0.0 0.0 -0.0 1.0 -0.2756 -0.2694 0.5451 -36.985 -36.157 73.142 -13.197 -12.902 26.099 -12.337 -12.061 24.398 9 C 13 0.8924 -0.4513 0.0 0.4513 0.8924 -0.0 0.0 0.0 1.0 -0.2795 -0.2681 0.5476 -37.504 -35.976 73.48 -13.383 -12.837 26.22 -12.51 -12.0 24.51 10 C 13 0.4476 0.8942 0.0 0.8942 -0.4476 0.0 -0.0 0.0 1.0 -0.1308 -0.1186 0.2495 -17.556 -15.921 33.477 -6.264 -5.681 11.945 -5.856 -5.311 11.167 11 C 13 0.9538 0.3003 0.0 -0.3003 0.9538 0.0 -0.0 -0.0 1.0 -0.0843 -0.0717 0.156 -11.311 -9.616 20.927 -4.036 -3.431 7.467 -3.773 -3.208 6.981 12 C 13 -0.0 -0.0 1.0 0.1399 0.9902 0.0 0.9902 -0.1399 0.0 -0.0203 -0.0025 0.0228 -2.724 -0.338 3.062 -0.972 -0.121 1.093 -0.909 -0.113 1.021 13 C 13 0.9787 -0.2053 0.0 0.2053 0.9787 0.0 -0.0 -0.0 1.0 -0.0488 -0.0388 0.0876 -1.883 -1.496 3.379 -0.672 -0.534 1.206 -0.628 -0.499 1.127 14 N 14 -0.0 -0.0 1.0 0.9986 0.053 0.0 -0.053 0.9986 0.0 -0.0062 -0.0032 0.0093 -3.285 -1.702 4.987 -1.172 -0.607 1.78 -1.096 -0.568 1.664 15 H 1 -0.6943 0.7197 0.0 0.0 -0.0 1.0 0.7197 0.6943 0.0 -0.006 -0.0036 0.0095 -3.176 -1.918 5.094 -1.133 -0.684 1.818 -1.059 -0.64 1.699 16 H 1 0.0 -0.0 1.0 0.6442 0.7649 0.0 0.7649 -0.6442 -0.0 -0.0057 -0.0011 0.0068 -3.055 -0.599 3.654 -1.09 -0.214 1.304 -1.019 -0.2 1.219 17 H 1 0.9984 0.0572 -0.0 0.0 0.0 1.0 -0.0572 0.9984 -0.0 -0.0369 -0.0074 0.0443 -19.675 -3.967 23.643 -7.021 -1.416 8.436 -6.563 -1.323 7.886 18 H 1 0.8269 -0.5624 0.0 0.0 0.0 1.0 0.5624 0.8269 -0.0 -0.0374 -0.0083 0.0458 -19.975 -4.453 24.428 -7.128 -1.589 8.716 -6.663 -1.485 8.148 19 H 1 0.3606 0.9327 0.0 -0.0 0.0 1.0 0.9327 -0.3606 0.0 -0.0204 -0.0083 0.0287 -10.887 -4.43 15.317 -3.885 -1.581 5.465 -3.631 -1.478 5.109 20 H 1 -5.5218 0.7562 0.0000 5.5733 -97.8297 -68.6905 -85.6973 3.4601 -0.0000 0.0000 -13.7572 15.3820 -1.6248 3.4601 -0.0000 0.0000 -223.7477 2.6595 0.0000 -3.5905 17.2733 -0.0000 6.0903 -0.2815 0.0000 0.0000 -4217.8841 -560.9714 -99.5843 107.9320 -0.0001 7.4247 0.0000 0.0000 0.0000 -637.9840 -641.0965 -138.8444 -0.0001 -0.0001 -1.0310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -554.1529761 2.019119 0. 2.00017 6.293E-9 5.993E-5 -8.7693229,9.8890439,-1.119721,-5.6565873,1.737804,-1.4340865 C01 [X(C13H7N1)] 2.0861877 0.6006618 -0.3082339 -0.000029843 -0.000026897 0.000007740 0.000087854 0.000042277 -0.000016006 -0.000252374 -0.000029851 0.000029641 0.000127309 0.000082661 -0.000026994 -0.000081053 -0.000137314 0.000032253 0.000086815 0.000073534 -0.000021427 0.000032983 0.000047439 -0.000011687 -0.000080630 -0.000085433 0.000022879 -0.000064485 -0.000086319 0.000021223 0.000063374 0.000078769 -0.000019409 -0.000076155 -0.000015811 0.000009322 0.000110072 0.000044930 -0.000018111 0.000133365 -0.000022524 -0.000008841 0.000009117 0.000029696 -0.000006175 -0.000019907 0.000010232 0.000000078 0.000006443 0.000006331 -0.000001753 -0.000024900 -0.000004703 0.000003249 -0.000009220 -0.000008752 0.000002432 -0.000033234 -0.000024241 0.000007517 -0.000018576 0.000026953 -0.000003020 0.000033044 -0.000000977 -0.000002909 170.14579999999998 AuxInfo=1/0/N:11,10,12,2,1,4,7,13,3,8,5,9,6,14/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1/rA:21C3C3C3C3C3C3C3C3C3C3C3C3C2N1HHHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6s8;s8;s10;s9s11;s3;s13;s1;s2;s4;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 NSC-N1932 X_PEMAY Geo opt name of file ES64L-G16RevC.01 57 C1[X(C13H7N)] UM062X 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:11,10,12,2,1,4,7,13,3,8,5,9,6,14/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1/rA:21C3C3C3C3C3C3C3C3C3C3C3C3C2N1HHHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6s8;s8;s10;s9s11;s3;s13;s1;s2;s4;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Geo opt name of file Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 2 6 15 3 16 4 13 5 17 6 7 9 8 18 9 10 12 11 19 12 20 21 14 1.3851 1.3962 1.0835 1.4078 1.0822 1.3982 1.4362 1.3896 1.0832 1.4396 1.4471 1.4252 1.3991 1.0797 1.4623 1.3942 1.4311 1.4588 1.0797 1.3761 1.0815 1.0792 1.1508 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 8 7 7 9 6 6 8 8 8 11 10 10 12 9 9 11 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 6 15 15 3 16 16 4 13 13 5 17 17 6 7 7 5 9 9 8 18 18 9 10 10 8 12 12 11 19 19 12 20 20 11 21 21 119.0577 120.3598 120.5825 120.0167 120.8636 119.1197 121.9897 118.9034 119.1068 118.5081 119.9597 121.5322 119.5729 130.7697 109.6574 120.8549 132.7286 106.4165 106.875 125.1618 127.9633 108.9547 143.9735 107.0718 108.0964 143.1657 108.7379 107.0104 127.9187 125.0709 110.6238 124.0324 125.3438 106.5561 127.0565 126.3874 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 A37 A38 3 3 13 13 14 14 16 16 -1 -2 179.9862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 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 6 6 15 15 2 2 15 15 1 1 16 16 2 2 13 13 3 3 17 17 4 4 7 7 4 4 6 6 1 1 5 5 5 5 18 18 7 7 10 10 7 7 9 9 6 6 8 8 8 8 19 19 10 10 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 3 16 3 16 5 9 5 9 4 13 4 13 5 17 5 17 6 7 6 7 1 9 1 9 8 18 8 18 8 12 8 12 9 10 9 10 6 12 6 12 11 19 11 19 11 21 11 21 12 20 12 20 9 21 9 21 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 -179.9999 180.0 0.0001 0.0 -180.0 179.9999 -0.0001 179.9999 -0.0001 0.0 -180.0 -179.9999 -0.0001 0.0001 179.9998 0.0001 -179.9998 -180.0 0.0002 -0.0001 -179.9999 179.9998 0.0 -179.9998 -0.0001 0.0003 -180.0 180.0 0.0002 -0.0003 179.9999 -0.0005 179.9998 179.9998 0.0001 0.0005 -179.9997 -179.9999 0.0 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. 0.00486 0.00951 0.01052 0.01225 0.01355 0.01515 0.01732 0.01833 0.01933 0.01937 0.02142 0.02397 0.02540 0.02771 0.02816 0.02977 0.03855 0.06392 0.07951 0.09384 0.09667 0.10194 0.10680 0.10883 0.11266 0.12119 0.15062 0.16144 0.16709 0.17702 0.18842 0.18969 0.20772 0.21593 0.22969 0.25002 0.26655 0.27923 0.30984 0.31905 0.35556 0.36498 0.36607 0.36945 0.37176 0.37233 0.37489 0.37566 0.38088 0.39221 0.41972 0.42787 0.44362 0.46192 0.49987 0.51742 1.29581 Angle between quadratic step and forces= 26.95 degrees. 1 2 0.00015803 0.00000003 0.00000002 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 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 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 2.61750 2.63836 2.04750 2.66038 2.04498 2.64220 2.71403 2.62588 2.04689 2.72048 2.73463 2.69322 2.64398 2.04024 2.76342 2.63472 2.70438 2.75675 2.04032 2.60037 2.04374 2.03943 2.17471 2.07795 2.10067 2.10456 2.09469 2.10947 2.07903 2.12912 2.07526 2.07881 2.06836 2.09369 2.12114 2.08694 2.28236 1.91388 2.10932 2.31655 1.85732 1.86532 2.18448 2.23338 1.90162 2.51281 1.86876 1.88664 2.49871 1.89783 1.86768 2.23260 2.18290 1.93075 2.16477 2.18766 1.85975 2.21755 2.20588 3.14135 3.14159 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -3.14159 -0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -3.14159 -0.00000 0.00001 -3.14159 3.14159 0.00000 -0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00000 -0.00004 0.00001 0.00000 0.00003 -0.00000 0.00003 -0.00014 -0.00007 0.00001 0.00006 -0.00001 -0.00005 -0.00003 0.00001 -0.00000 0.00004 0.00009 -0.00001 -0.00001 -0.00010 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00000 -0.00005 0.00007 -0.00002 0.00005 -0.00005 -0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00005 -0.00001 0.00004 -0.00002 -0.00004 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 0.00000 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 -0.00008 0.00002 0.00002 0.00004 0.00000 0.00018 -0.00044 -0.00028 0.00005 0.00025 0.00007 -0.00021 -0.00018 0.00002 -0.00004 0.00023 0.00036 -0.00016 -0.00002 -0.00024 -0.00001 -0.00001 -0.00001 0.00012 -0.00029 0.00017 0.00011 -0.00012 0.00001 -0.00031 0.00042 -0.00010 0.00031 -0.00036 0.00005 -0.00008 0.00020 -0.00012 -0.00014 0.00015 -0.00001 0.00004 -0.00010 0.00006 0.00004 0.00010 -0.00013 0.00006 -0.00007 0.00001 0.00007 -0.00044 0.00037 0.00011 0.00030 -0.00041 -0.00006 0.00028 -0.00022 -0.00039 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00008 0.00002 0.00002 0.00004 0.00000 0.00018 -0.00044 -0.00028 0.00005 0.00025 0.00007 -0.00021 -0.00018 0.00002 -0.00004 0.00023 0.00036 -0.00016 -0.00002 -0.00024 -0.00001 -0.00001 -0.00001 0.00012 -0.00029 0.00017 0.00011 -0.00012 0.00001 -0.00031 0.00042 -0.00010 0.00031 -0.00036 0.00005 -0.00008 0.00020 -0.00012 -0.00014 0.00015 -0.00001 0.00004 -0.00010 0.00006 0.00004 0.00010 -0.00013 0.00006 -0.00007 0.00001 0.00007 -0.00044 0.00037 0.00011 0.00030 -0.00041 -0.00006 0.00028 -0.00022 -0.00039 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 2.61743 2.63838 2.04751 2.66042 2.04498 2.64238 2.71359 2.62561 2.04694 2.72074 2.73470 2.69301 2.64381 2.04027 2.76338 2.63495 2.70475 2.75660 2.04030 2.60013 2.04373 2.03942 2.17470 2.07807 2.10039 2.10473 2.09479 2.10935 2.07904 2.12881 2.07567 2.07870 2.06867 2.09333 2.12119 2.08686 2.28256 1.91376 2.10918 2.31670 1.85731 1.86536 2.18439 2.23344 1.90165 2.51291 1.86862 1.88670 2.49864 1.89785 1.86775 2.23216 2.18327 1.93086 2.16507 2.18726 1.85969 2.21783 2.20566 3.14096 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000027 0.000810 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.026962e-07 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 2 6 15 3 16 4 13 5 17 6 7 9 8 18 9 10 12 11 19 12 20 21 14 1.3851 1.3962 1.0835 1.4078 1.0822 1.3982 1.4362 1.3896 1.0832 1.4396 1.4471 1.4252 1.3991 1.0797 1.4623 1.3942 1.4311 1.4588 1.0797 1.3761 1.0815 1.0792 1.1508 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 8 7 7 9 6 6 8 8 8 11 10 10 12 9 9 11 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 6 15 15 3 16 16 4 13 13 5 17 17 6 7 7 5 9 9 8 18 18 9 10 10 8 12 12 11 19 19 12 20 20 11 21 21 119.0577 120.3598 120.5825 120.0167 120.8636 119.1197 121.9897 118.9034 119.1068 118.5081 119.9597 121.5322 119.5729 130.7697 109.6574 120.8549 132.7286 106.4165 106.875 125.1618 127.9633 108.9547 143.9735 107.0718 108.0964 143.1657 108.7379 107.0104 127.9187 125.0709 110.6238 124.0324 125.3438 106.5561 127.0565 126.3874 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 3 13 14 16 -1 179.9862 -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 6 6 15 15 2 2 15 15 1 1 16 16 2 2 13 13 3 3 17 17 4 4 7 7 4 4 6 6 1 1 5 5 5 5 18 18 7 7 10 10 7 7 9 9 6 6 8 8 8 8 19 19 10 10 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 3 16 3 16 5 9 5 9 4 13 4 13 5 17 5 17 6 7 6 7 1 9 1 9 8 18 8 18 8 12 8 12 9 10 9 10 6 12 6 12 11 19 11 19 11 21 11 21 12 20 12 20 9 21 9 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 0.0 180.0001 180.0 0.0001 0.0 -180.0 179.9999 -0.0001 -180.0001 -0.0001 0.0 180.0 180.0001 -0.0001 0.0001 -180.0002 0.0001 180.0002 180.0 0.0002 -0.0001 180.0001 -180.0002 0.0 -179.9998 -0.0001 0.0003 180.0 180.0 0.0002 -0.0003 179.9999 -0.0005 179.9998 179.9998 0.0001 0.0005 180.0003 180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 364 A 350 A 350 560 364 47 45 728.3860647985 21 21 21 1.00e+00 60 F 0.000000 1.385122 0.000000 2.418981 1.407811 0.000000 2.841469 2.454067 1.398190 0.000000 2.466460 2.807345 2.395914 1.389558 0.000000 1.396162 2.397152 2.767485 2.444979 1.439617 0.000000 3.680083 4.234531 3.796721 2.578995 1.447105 2.359708 0.000000 3.718283 4.666002 4.627952 3.652310 2.286301 2.337593 1.399136 0.000000 2.584706 3.783392 4.166056 3.609102 2.294206 1.425193 2.329205 1.462341 0.000000 4.850787 5.936729 6.005257 5.044327 3.680330 3.546660 2.656455 1.394236 2.297700 0.000000 4.726982 6.004881 6.401901 5.705199 4.321408 3.675378 3.692783 2.293917 2.250305 1.458811 0.000000 3.521928 4.866439 5.472646 5.028169 3.725301 2.709996 3.580833 2.351815 1.431098 2.331480 1.376056 0.000000 3.721097 2.449313 1.436205 2.443614 3.707813 4.203521 5.016942 5.985798 5.600218 7.375562 7.830860 6.906770 0.000000 4.819682 3.492064 2.587011 3.488161 4.810607 5.354254 6.063465 7.096184 6.750024 8.489365 8.977550 8.056432 1.150805 0.000000 1.083489 2.146991 3.404867 3.924957 3.451991 2.159283 4.518480 4.272533 2.916683 5.199980 4.763722 3.425884 4.594425 5.631107 0.000000 2.151163 1.082156 2.153078 3.420319 3.888861 3.387552 5.316325 5.700704 4.712382 6.931719 6.878140 5.655947 2.647039 3.447124 2.487897 0.000000 3.924265 3.428729 2.154254 1.083165 2.162963 3.441267 2.906155 4.198764 4.456830 5.544254 6.403150 5.887806 2.656649 3.460173 5.007731 4.301149 0.000000 4.656748 5.031947 4.344429 2.981106 2.249278 3.395410 1.079651 2.231975 3.381534 3.191024 4.450186 4.552323 5.376459 6.318541 5.550712 6.106711 2.906964 0.000000 5.868538 6.887037 6.820451 5.734532 4.436116 4.525498 3.189426 2.227064 3.353562 1.079689 2.259180 3.359915 8.138342 9.219974 6.266589 7.909547 6.075807 3.392433 0.000000 5.688448 7.004283 7.463629 6.786684 5.402747 4.718202 4.724115 3.328857 3.299373 2.250276 1.081502 2.187459 8.895846 10.044294 5.601052 7.832890 7.476709 5.407724 2.684495 0.000000 3.638172 5.023187 5.866786 5.656725 4.460934 3.222130 4.546848 3.399053 2.252588 3.375329 2.195506 1.079218 7.270387 8.402977 3.213453 5.646351 6.603324 5.559253 4.364966 2.641956 0.000000 C13H7N(3) 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 0 170.14579999999998 AuxInfo=1/0/N:11,10,12,2,1,4,7,13,3,8,5,9,6,14/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1/rA:21C3C3C3C3C3C3C3C3C3C3C3C3C2N1HHHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6s8;s8;s10;s9s11;s3;s13;s1;s2;s4;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5716364 0.3967929 0.3437532 1 -554.152976135 2.0191 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.18D-14 1.52D-09 XBig12= 6.28D+02 1.33D+01. AX will form 16 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.18D-14 1.52D-09 XBig12= 7.28D+01 1.24D+00. 63 vectors produced by pass 2 Test12= 4.18D-14 1.52D-09 XBig12= 6.35D+00 3.25D-01. 63 vectors produced by pass 3 Test12= 4.18D-14 1.52D-09 XBig12= 8.16D-02 3.24D-02. 63 vectors produced by pass 4 Test12= 4.18D-14 1.52D-09 XBig12= 7.04D-04 2.51D-03. 63 vectors produced by pass 5 Test12= 4.18D-14 1.52D-09 XBig12= 8.01D-06 5.13D-04. 63 vectors produced by pass 6 Test12= 4.18D-14 1.52D-09 XBig12= 5.82D-08 2.23D-05. 47 vectors produced by pass 7 Test12= 4.18D-14 1.52D-09 XBig12= 3.53D-10 1.83D-06. 14 vectors produced by pass 8 Test12= 4.18D-14 1.52D-09 XBig12= 2.32D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 4.18D-14 1.52D-09 XBig12= 1.75D-14 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 505 with 66 vectors. Isotropic polarizability for W= 0.000000 174.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.038 -0.974 143.275 -0.000 0.000 74.786 362.455 -0.121 203.581 0.000 0.000 103.428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C N H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 1 0.00562 -0.00017 0.01006 -0.00352 -0.01041 -0.01544 0.06297 -0.05336 0.06109 0.05919 0.00603 -0.00487 -0.01044 0.00681 -0.00174 -0.00122 -0.00081 -0.00858 -0.00873 -0.00441 -0.00294 3.16076 -0.09390 5.65563 -1.98000 -5.85232 -8.67955 35.39381 -29.99269 34.34047 33.26989 3.38816 -2.74004 -5.86957 1.09991 -3.89680 -2.73185 -1.82117 -19.18394 -19.51222 -9.86345 -6.58059 1.12784 -0.03350 2.01807 -0.70651 -2.08825 -3.09708 12.62939 -10.70214 12.25353 11.87152 1.20898 -0.97771 -2.09441 0.39248 -1.39048 -0.97479 -0.64984 -6.84531 -6.96245 -3.51952 -2.34812 1.05432 -0.03132 1.88652 -0.66046 -1.95212 -2.89519 11.80611 -10.00449 11.45475 11.09764 1.13017 -0.91398 -1.95788 0.36689 -1.29983 -0.91125 -0.60748 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24.02874 24.06470 24.12918 24.16257 24.21460 24.23851 24.27739 24.52832 35.98870 3-A. -0.4739 0.8806 0.0 0.8806 0.4739 0.0 -0.0 -0.0 1.0 -0.0521 -0.043 0.0951 -6.998 -5.766 12.764 -2.497 -2.057 4.554 -2.334 -1.923 4.258 1 C 13 -0.2957 0.9553 0.0 0.9553 0.2957 0.0 0.0 -0.0 1.0 -0.0366 -0.0312 0.0678 -4.911 -4.188 9.099 -1.752 -1.494 3.247 -1.638 -1.397 3.035 2 C 13 -0.1247 0.9922 0.0 0.9922 0.1247 0.0 -0.0 -0.0 1.0 -0.0668 -0.0616 0.1285 -8.97 -8.272 17.242 -3.201 -2.952 6.152 -2.992 -2.759 5.751 3 C 13 -0.2168 0.9762 -0.0 0.9762 0.2168 0.0 -0.0 -0.0 1.0 -0.0233 -0.0126 0.0359 -3.126 -1.691 4.817 -1.116 -0.603 1.719 -1.043 -0.564 1.607 4 C 13 -0.2143 0.9768 -0.0 0.9768 0.2143 0.0 -0.0 0.0 1.0 -0.0528 -0.0353 0.0881 -7.08 -4.74 11.821 -2.526 -1.691 4.218 -2.362 -1.581 3.943 5 C 13 -0.4593 0.8883 0.0 0.8883 0.4593 0.0 -0.0 -0.0 1.0 -0.0386 -0.013 0.0516 -5.182 -1.745 6.927 -1.849 -0.623 2.472 -1.728 -0.582 2.311 6 C 13 0.996 0.0893 -0.0 -0.0893 0.996 0.0 0.0 0.0 1.0 -0.2798 -0.2706 0.5504 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-0.0388 0.0876 -1.883 -1.496 3.379 -0.672 -0.534 1.206 -0.628 -0.499 1.127 14 N 14 -0.0 -0.0 1.0 0.9986 0.053 0.0 -0.053 0.9986 0.0 -0.0062 -0.0032 0.0093 -3.285 -1.702 4.987 -1.172 -0.607 1.78 -1.096 -0.568 1.664 15 H 1 -0.6943 0.7197 0.0 0.0 -0.0 1.0 0.7197 0.6943 0.0 -0.006 -0.0036 0.0095 -3.176 -1.918 5.094 -1.133 -0.684 1.818 -1.059 -0.64 1.699 16 H 1 0.0 -0.0 1.0 0.6442 0.7649 0.0 0.7649 -0.6442 -0.0 -0.0057 -0.0011 0.0068 -3.055 -0.598 3.654 -1.09 -0.214 1.304 -1.019 -0.2 1.219 17 H 1 0.9984 0.0572 -0.0 0.0 0.0 1.0 -0.0572 0.9984 -0.0 -0.0369 -0.0074 0.0443 -19.675 -3.967 23.643 -7.021 -1.416 8.436 -6.563 -1.323 7.886 18 H 1 0.8269 -0.5624 0.0 0.0 0.0 1.0 0.5624 0.8269 -0.0 -0.0374 -0.0083 0.0458 -19.975 -4.453 24.428 -7.128 -1.589 8.716 -6.663 -1.485 8.148 19 H 1 0.3606 0.9327 0.0 -0.0 0.0 1.0 0.9327 -0.3606 0.0 -0.0204 -0.0083 0.0287 -10.887 -4.43 15.317 -3.885 -1.581 5.465 -3.631 -1.478 5.109 20 H 1 -4.4081 -0.0007 -0.0002 0.0004 2.6895 13.4081 64.7026 128.8569 151.7060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.7015 128.8569 151.7059 170.9938 247.2443 302.0105 324.9852 373.8567 428.5940 486.5358 508.8512 519.0111 553.0649 595.9735 629.6138 646.3301 685.5190 716.8788 731.9080 737.1905 769.2964 778.7609 808.3854 843.1716 843.9096 922.8430 933.4604 943.3143 979.1738 982.3257 1007.6634 1073.1674 1094.3173 1148.8581 1166.3998 1183.9462 1247.1902 1281.7974 1291.1673 1306.2765 1335.2531 1373.4201 1385.3109 1472.7912 1496.3920 1514.7173 1558.4181 1610.8349 1632.4225 2397.4223 3215.9791 3222.3782 3236.6532 3243.3831 3260.3758 3261.8443 3273.0261 7.4018 8.7776 4.5660 4.8480 5.1838 6.1892 3.3658 8.4712 3.4203 4.8909 5.2153 2.4648 6.2353 5.9786 3.5638 6.5547 3.1052 6.3461 2.2618 1.3505 2.1893 6.5906 1.7150 5.0063 1.4366 1.4267 1.3802 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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)|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) 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