Gaussian 16 GINC-IRENE3266 ZOUBRITL MeQHBCN2-H+ ES64L-G16RevC.01 8-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 140.898 1 1 AuxInfo=1/0/N:9,1,13,15,3,7,14,16,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,7.1,8.1,10.2/rA:16nC3HC3NN2NBHCHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s7;s15;/rC:2.5497,1.6053,1.1508;2.4064,2.0482,2.1227;3.1817,.4384,.7707;2.0806,2.1656,.0177;2.3657,1.4473,-1.0412;3.0171,.4312,-.5897;3.8997,-.6448,1.5906;3.3594,-.2626,-1.2493;1.3039,3.4017,-.1286;1.2499,3.6297,-1.1894;.3081,3.2378,.2785;1.8151,4.1987,.4059;4.4868,-2.0042,.8626;4.8996,-2.9599,.3509;4.0956,-.4642,3.2189;4.2334,-.3371,4.3637; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCN2-H+.log nprocshared=64 mem=30GB chk=MeQHBCN2-H-.chk # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=8,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=8,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=8,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBCN2-H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 15 2 3 4 6 7 5 9 6 8 13 15 10 11 12 14 16 1.0776 1.3804 1.3483 1.3703 1.5366 1.3109 1.4672 1.2887 1.0167 1.65 1.65 1.0864 1.0883 1.0874 1.16 1.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 8 13 15 15 10 11 12 11 12 12 131.0462 122.7449 106.2073 102.8746 131.5214 125.6011 112.0564 128.1761 119.7479 105.0046 113.8568 127.3897 118.745 120.774 120.3224 118.9036 107.4854 108.6765 108.6386 110.5788 110.4602 110.8995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 7 7 7 7 13 15 13 15 14 16 14 16 8 2 8 2 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 6 7 6 7 5 9 5 9 5 8 5 8 13 15 13 15 6 6 10 11 12 10 11 12 3 8 179.636 0.2433 0.0881 -179.3045 -179.5897 -1.2236 0.0049 178.371 -0.1626 178.754 179.2782 -1.8052 175.9151 -4.0958 -3.3567 176.6324 -0.1024 -178.6231 170.4542 -69.8435 50.9144 -11.29 108.4123 -130.8298 0.1668 -178.8514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.01035 0.01544 0.01771 0.02304 0.02483 0.04361 0.04773 0.04943 0.04985 0.05469 0.05624 0.05914 0.07736 0.07887 0.12028 0.15972 0.16019 0.16048 0.16175 0.16407 0.20710 0.23730 0.24653 0.24992 0.25441 0.27029 0.27802 0.31078 0.35014 0.35135 0.35253 0.36162 0.36301 0.44864 0.46575 0.47480 0.53543 0.61560 0.66500 1.27379 1.27823 -2.16871931e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.03838 2.60334 2.55100 2.58261 2.91245 2.47480 2.77267 2.44135 1.92076 2.88539 2.88084 2.05275 2.05639 2.05499 2.17715 2.17695 2.28699 2.14499 1.85120 1.80085 2.29163 2.19068 1.95639 2.23626 2.09030 1.83156 1.98477 2.23466 2.06372 2.08024 2.07989 2.12304 1.87670 1.89672 1.89528 1.92991 1.92809 1.93556 3.07741 3.10715 3.14103 3.13566 -3.14043 0.00714 0.00012 -3.13549 3.13991 -0.02515 -0.00075 3.11738 0.00056 3.13253 3.13663 -0.01459 3.12845 -0.00919 -0.00598 3.13956 0.00107 -3.11926 2.96057 -1.23309 0.87402 -0.20607 1.88346 -2.29262 -0.00100 -3.13399 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -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 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 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 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00003 0.00001 0.00002 0.00004 -0.00004 -0.00003 0.00007 -0.00010 0.00001 0.00008 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00033 -0.00006 -0.00016 -0.00001 -0.00006 0.00039 -0.00004 0.00041 0.00002 -0.00001 0.00001 -0.00002 0.00007 0.00007 -0.00035 -0.00035 -0.00060 -0.00026 -0.00006 0.00028 0.00003 0.00006 -0.00050 -0.00049 -0.00048 -0.00053 -0.00052 -0.00051 -0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00006 0.00006 -0.00001 -0.00005 -0.00009 0.00007 -0.00000 -0.00007 0.00009 -0.00001 -0.00008 -0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00000 0.00040 0.00007 0.00015 -0.00001 0.00012 -0.00000 -0.00002 -0.00014 -0.00013 -0.00006 -0.00000 0.00007 0.00003 -0.00006 0.00015 0.00006 0.00041 0.00013 0.00026 -0.00002 0.00002 -0.00004 -0.00028 -0.00026 -0.00027 -0.00021 -0.00018 -0.00019 -0.00003 0.00005 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00000 -0.00003 -0.00005 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00007 0.00001 -0.00001 -0.00002 0.00007 0.00039 -0.00006 0.00027 -0.00011 -0.00007 0.00000 0.00005 0.00010 0.00001 -0.00020 -0.00029 -0.00019 -0.00013 0.00020 0.00025 0.00005 0.00002 -0.00078 -0.00074 -0.00075 -0.00074 -0.00070 -0.00071 -0.00010 -0.00001 2.03838 2.60331 2.55100 2.58262 2.91242 2.47481 2.77266 2.44134 1.92076 2.88540 2.88085 2.05274 2.05640 2.05498 2.17715 2.17695 2.28697 2.14502 1.85119 1.80084 2.29165 2.19067 1.95642 2.23626 2.09027 1.83151 1.98481 2.23462 2.06371 2.08024 2.07990 2.12304 1.87671 1.89674 1.89525 1.92993 1.92807 1.93556 3.07748 3.10717 3.14102 3.13564 -3.14036 0.00754 0.00006 -3.13522 3.13980 -0.02522 -0.00074 3.11743 0.00065 3.13254 3.13643 -0.01488 3.12826 -0.00933 -0.00578 3.13981 0.00112 -3.11925 2.95979 -1.23383 0.87327 -0.20681 1.88276 -2.29333 -0.00110 -3.13401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001045 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.080008e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 15 2 3 4 6 7 5 9 6 8 13 15 10 11 12 14 16 1.0787 1.3776 1.3499 1.3667 1.5412 1.3096 1.4672 1.2919 1.0164 1.5269 1.5245 1.0863 1.0882 1.0875 1.1521 1.152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 8 13 15 15 10 11 12 11 12 12 131.035 122.8991 106.0659 103.1814 131.301 125.5167 112.0931 128.1283 119.7654 104.9406 113.719 128.0365 118.2424 119.189 119.1692 121.6414 107.5272 108.6742 108.5918 110.5756 110.4712 110.8992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 7 7 7 13 15 13 14 16 14 8 2 8 -1 -1 -2 176.3226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0268 179.9677 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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 7 6 7 5 9 5 9 5 8 5 8 13 15 13 15 6 6 10 11 12 10 11 12 3 -179.9336 0.4093 0.0067 -179.6504 179.9036 -1.4409 -0.0428 178.6127 0.032 179.4808 179.7155 -0.8357 179.247 -0.5267 -0.3428 179.8835 0.0611 -178.7205 169.6284 -70.6507 50.0777 -11.8068 107.9141 -131.3575 -0.0574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.898 AuxInfo=1/0/N:9,1,13,15,3,7,14,16,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,7.1,8.1,10.2/rA:16nC3HC3NN2NBHCHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s7;s15;/rC:2.5497,1.6053,1.1508;2.4064,2.0482,2.1227;3.1817,.4384,.7707;2.0806,2.1656,.0177;2.3657,1.4473,-1.0412;3.0171,.4312,-.5897;3.8997,-.6448,1.5906;3.3595,-.2626,-1.2493;1.3039,3.4017,-.1286;1.2499,3.6297,-1.1894;.3081,3.2378,.2785;1.8151,4.1987,.4059;4.4868,-2.0042,.8626;4.8996,-2.9599,.3509;4.0956,-.4641,3.2189;4.2334,-.3371,4.3637; 0.000000 1.077633 0.000000 1.380427 2.240665 0.000000 1.348338 2.133349 2.182341 0.000000 2.205460 3.220797 2.228658 1.310925 0.000000 2.150893 3.216340 1.370322 2.062511 1.288677 0.000000 2.660613 3.124977 1.536580 3.698844 3.695494 2.586576 0.000000 3.147308 4.197498 2.145585 3.022718 1.988621 1.016720 2.916011 0.000000 2.532993 2.848873 3.621595 1.467176 2.404125 3.459950 5.105679 4.348347 0.000000 3.356235 3.848235 4.214016 2.071385 2.455492 3.703044 5.746371 4.427539 1.086375 0.000000 2.907009 3.036327 4.041820 2.087943 3.030068 3.996143 5.449365 4.888522 1.088262 1.787637 0.000000 2.796476 2.814541 4.017516 2.086789 3.157123 4.077973 5.404484 5.002777 1.087357 1.785610 1.791903 0.000000 4.106564 4.726298 2.770926 4.887828 4.476255 3.193828 1.650000 2.960513 6.351144 6.813853 6.729123 6.769216 0.000000 5.196405 5.868243 3.830875 5.859010 5.270856 3.990977 2.810000 3.494008 7.323128 7.688582 7.713480 7.794993 1.160000 0.000000 3.308988 3.219778 2.764707 4.606913 4.979487 4.058362 1.650000 4.532976 5.826181 6.655124 6.057686 5.903871 2.841966 3.885947 0.000000 4.114622 3.748257 3.823216 5.457623 5.990465 5.158051 2.810000 5.681135 6.537686 7.448043 6.698981 6.487332 3.885947 4.839953 1.160000 0.000000 1.7971398 0.6829593 0.4967456 -10.48667 -10.47397 -10.43128 -10.41063 -10.40812 -7.07461 -1.40265 -1.20404 -1.09985 -1.09570 -1.08550 -0.99044 -0.91507 -0.86038 -0.83372 -0.78152 -0.74732 -0.70614 -0.69670 -0.67827 -0.65340 -0.63948 -0.60324 -0.57397 -0.54791 -0.54403 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0.18214 0.18126 0.28698 0.78439 0.44666 0.43575 0.48367 0.51675 0.32142 0.32326 0.06808 0.09262 0.01900 0.04082 0.08706 0.01463 0.01408 0.01809 0.00062 0.00039 1.09610 0.89486 0.19367 0.20788 0.32430 0.95716 0.44751 0.47534 0.66092 0.94382 0.32421 0.34335 0.29643 -0.01519 -0.01526 -0.02618 -0.02063 0.01287 0.01161 0.01165 0.00029 0.00029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N N B H C H H H C N C N -0.174914 0.341480 -0.361479 0.234573 0.144572 -0.146890 0.929233 0.473174 -0.380992 0.241374 0.255819 0.230725 -0.238707 -0.116986 -0.305981 -0.125003 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.533621 -0.524629 -0.522575 -0.517595 -0.498426 -0.165021 -0.087400 -0.024676 -0.019629 -0.014802 1.613376 1.557158 1.448400 1.545735 1.430191 1.315248 2.072989 1.474772 1.519049 0.300995 4.900445933157D+02 10.6652 9.1204 -0.0164 14.0331 -34.6132 -39.1652 -66.1309 19.3796 -3.2398 3.5362 12.0232 7.4713 -19.4945 19.3796 -3.2398 3.5362 -528.4465 50.3558 -239.1743 -187.0365 42.8807 -75.2203 -229.0558 -13.9698 -45.2426 7.5958 -4205.8582 -1004.0146 -1602.8919 414.8323 -782.5734 398.7750 105.1123 -1008.5563 126.9840 -1028.2626 -1082.8004 -376.1688 43.6736 -197.2490 59.4021 0 -491.849142 6.051E-9 2.91E-5 8.9389521,5.5546996,-14.4936517,14.4082494,-2.408731,2.6290476 C01 [X(C5H5B1N5)] -1.797812 2.7473524 -1.6400354 -0.000012598 -0.000011967 0.000001818 0.000002251 0.000010699 -0.000007380 0.000022675 0.000017219 0.000005042 -0.000016932 -0.000028265 -0.000007742 -0.000029712 -0.000011108 -0.000019834 -0.000007725 -0.000012515 0.000027489 0.000026240 0.000029325 -0.000001388 0.000008150 -0.000011579 0.000008795 -0.000046466 -0.000035180 -0.000018865 -0.000052158 -0.000041879 -0.000013301 -0.000040347 -0.000043927 -0.000006664 -0.000053707 -0.000021016 -0.000021882 0.000052913 0.000031884 0.000016955 0.000057684 0.000025915 0.000025010 0.000041635 0.000045529 0.000009195 0.000048096 0.000056867 0.000002752 140.898 AuxInfo=1/0/N:9,1,13,15,3,7,14,16,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,7.1,8.1,10.2/rA:16nC3HC3NN2NBHCHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s7;s15;/rC:2.5778,1.5902,1.1661;2.4645,2.0512,2.1347;3.1891,.4143,.79;2.0927,2.1385,.0319;2.3512,1.4031,-1.0204;3,.3837,-.5632;3.9194,-.6621,1.6166;3.3104,-.3243,-1.223;1.3296,3.3826,-.1186;1.269,3.6028,-1.1805;.3356,3.2343,.2987;1.8556,4.1774,.4052;4.4896,-1.8873,.9057;4.8953,-2.7832,.3057;4.05,-.4795,3.1244;4.123,-.3106,4.2616; Gaussian 16 GINC-IRENE3266 ZOUBRITL MeQHBCN2-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.898 AuxInfo=1/0/N:9,1,13,15,3,7,14,16,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,7.1,8.1,10.2/rA:16nC3HC3NN2NBHCHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s7;s15;/rC:2.5778,1.5902,1.1661;2.4645,2.0512,2.1347;3.1891,.4143,.79;2.0927,2.1385,.0319;2.3512,1.4031,-1.0204;3,.3837,-.5632;3.9194,-.6621,1.6166;3.3104,-.3243,-1.223;1.3296,3.3826,-.1186;1.269,3.6028,-1.1805;.3356,3.2343,.2987;1.8556,4.1774,.4052;4.4896,-1.8873,.9057;4.8953,-2.7832,.3057;4.05,-.4795,3.1244;4.123,-.3106,4.2616; MeQHBCN2-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 15 2 3 4 6 7 5 9 6 8 13 15 10 11 12 14 16 1.0787 1.3776 1.3499 1.3667 1.5412 1.3096 1.4672 1.2919 1.0164 1.5269 1.5245 1.0863 1.0882 1.0875 1.1521 1.152 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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 3 4 4 6 7 7 5 9 9 6 5 8 8 13 15 15 10 11 12 11 12 12 131.035 122.8991 106.0659 103.1814 131.301 125.5167 112.0931 128.1283 119.7654 104.9406 113.719 128.0365 118.2424 119.189 119.1692 121.6414 107.5272 108.6742 108.5918 110.5756 110.4712 110.8992 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 A23 A24 A25 A26 7 7 7 7 13 15 13 15 14 16 14 16 8 2 8 2 -1 -1 -2 -2 176.3226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0268 179.9677 179.6603 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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 6 7 6 7 5 9 5 9 5 8 5 8 13 15 13 15 6 6 10 11 12 10 11 12 3 8 -179.9336 0.4093 0.0067 -179.6504 179.9036 -1.4409 -0.0428 178.6127 0.032 179.4808 179.7155 -0.8357 179.247 -0.5267 -0.3428 179.8835 0.0611 -178.7205 169.6284 -70.6507 50.0777 -11.8068 107.9141 -131.3575 -0.0574 -179.5646 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. 0.00080 0.00688 0.01080 0.01299 0.01691 0.02338 0.04527 0.04886 0.05164 0.05526 0.05659 0.05856 0.05954 0.06036 0.06068 0.10756 0.12085 0.13427 0.13527 0.13657 0.16101 0.18222 0.19264 0.20311 0.24296 0.27999 0.28496 0.29244 0.31303 0.33672 0.35393 0.35814 0.36070 0.37635 0.40903 0.43632 0.45734 0.49584 0.49948 0.61067 1.27409 1.27458 Angle between quadratic step and forces= 74.65 degrees. 1 2 3 0.00171769 0.00000321 0.00000000 0.00000311 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.03838 2.60334 2.55100 2.58261 2.91245 2.47480 2.77267 2.44135 1.92076 2.88539 2.88084 2.05275 2.05639 2.05499 2.17715 2.17695 2.28699 2.14499 1.85120 1.80085 2.29163 2.19068 1.95639 2.23626 2.09030 1.83156 1.98477 2.23466 2.06372 2.08024 2.07989 2.12304 1.87670 1.89672 1.89528 1.92991 1.92809 1.93556 3.07741 3.10715 3.14103 3.13566 -3.14043 0.00714 0.00012 -3.13549 3.13991 -0.02515 -0.00075 3.11738 0.00056 3.13253 3.13663 -0.01459 3.12845 -0.00919 -0.00598 3.13956 0.00107 -3.11926 2.96057 -1.23309 0.87402 -0.20607 1.88346 -2.29262 -0.00100 -3.13399 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -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 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 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 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00005 0.00003 -0.00002 -0.00001 0.00008 -0.00002 -0.00005 0.00005 0.00003 -0.00007 0.00018 -0.00015 -0.00004 0.00014 0.00002 0.00014 -0.00006 0.00027 0.00047 -0.00008 0.00012 -0.00028 -0.00059 0.00003 -0.00027 0.00011 -0.00015 -0.00007 -0.00033 -0.00002 0.00008 0.00022 0.00032 0.00004 0.00031 -0.00443 -0.00417 -0.00424 -0.00475 -0.00449 -0.00456 -0.00010 0.00014 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00005 0.00003 -0.00002 -0.00001 0.00008 -0.00002 -0.00005 0.00005 0.00003 -0.00007 0.00018 -0.00015 -0.00004 0.00014 0.00002 0.00014 -0.00006 0.00027 0.00047 -0.00008 0.00012 -0.00028 -0.00059 0.00003 -0.00027 0.00011 -0.00015 -0.00007 -0.00033 -0.00002 0.00008 0.00022 0.00032 0.00004 0.00031 -0.00443 -0.00417 -0.00424 -0.00475 -0.00449 -0.00456 -0.00010 0.00014 2.03838 2.60333 2.55100 2.58258 2.91242 2.47482 2.77267 2.44137 1.92076 2.88539 2.88087 2.05273 2.05641 2.05497 2.17715 2.17695 2.28695 2.14504 1.85119 1.80086 2.29161 2.19070 1.95642 2.23628 2.09025 1.83151 1.98480 2.23464 2.06371 2.08032 2.07987 2.12299 1.87675 1.89675 1.89522 1.93009 1.92794 1.93552 3.07755 3.10718 3.14117 3.13561 -3.14016 0.00761 0.00004 -3.13537 3.13963 -0.02574 -0.00072 3.11711 0.00067 3.13238 3.13656 -0.01492 3.12843 -0.00911 -0.00576 3.13988 0.00110 -3.11895 2.95615 -1.23725 0.86978 -0.21082 1.87897 -2.29718 -0.00110 -3.13386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.006592 0.001718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.422254e-08 0.000000 1.078662 0.000000 1.377628 2.238870 0.000000 1.349930 2.137203 2.179332 0.000000 2.206180 3.222996 2.226477 1.309609 0.000000 2.150412 3.216473 1.366658 2.063128 1.291906 0.000000 2.660047 3.122044 1.541202 3.700183 3.698349 2.586566 0.000000 3.148050 4.199173 2.147717 3.020445 1.986171 1.016421 2.923771 0.000000 2.533948 2.852681 3.618529 1.467231 2.403268 3.461385 5.106600 4.345655 0.000000 3.357101 3.850658 4.211424 2.071887 2.456772 3.706747 5.747862 4.426213 1.086267 0.000000 2.912541 3.050108 4.041810 2.087912 3.025944 3.995962 5.455528 4.881489 1.088196 1.787458 0.000000 2.791773 2.807608 4.010843 2.086316 3.158310 4.079132 5.398841 5.003304 1.087452 1.785719 1.791924 0.000000 3.976881 4.595932 2.646125 4.766048 4.371358 3.087697 1.526880 2.892230 6.229445 6.698164 6.622290 6.630865 0.000000 5.023727 5.711841 3.656477 5.670310 5.074994 3.791628 2.677627 3.300771 7.135204 7.492653 7.549933 7.596008 1.152099 0.000000 3.207196 3.146047 2.643787 4.499830 4.858960 3.930134 1.524477 4.412667 5.730014 6.552230 5.964388 5.822043 2.664136 3.737206 0.000000 3.947531 3.585015 3.667408 5.292505 5.828869 5.002182 2.676070 5.544565 6.374050 7.285398 6.528079 6.336804 3.725892 4.728581 1.151992 0.000000 1.8870519 0.7183596 0.5220555 1 -491.849141980 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1564827852. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.74D-14 1.96D-09 XBig12= 5.56D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.74D-14 1.96D-09 XBig12= 1.22D+01 6.43D-01. 48 vectors produced by pass 2 Test12= 1.74D-14 1.96D-09 XBig12= 4.14D-01 1.42D-01. 48 vectors produced by pass 3 Test12= 1.74D-14 1.96D-09 XBig12= 5.08D-03 7.95D-03. 48 vectors produced by pass 4 Test12= 1.74D-14 1.96D-09 XBig12= 4.81D-05 1.24D-03. 48 vectors produced by pass 5 Test12= 1.74D-14 1.96D-09 XBig12= 3.84D-07 8.37D-05. 47 vectors produced by pass 6 Test12= 1.74D-14 1.96D-09 XBig12= 2.71D-09 5.02D-06. 23 vectors produced by pass 7 Test12= 1.74D-14 1.96D-09 XBig12= 1.66D-11 4.84D-07. 3 vectors produced by pass 8 Test12= 1.74D-14 1.96D-09 XBig12= 1.09D-13 3.99D-08. 2 vectors produced by pass 9 Test12= 1.74D-14 1.96D-09 XBig12= 6.95D-16 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 363 with 51 vectors. Isotropic polarizability for W= 0.000000 104.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.533621 -0.524629 -0.522575 -0.517595 -0.498426 -0.165021 -0.087400 -0.024676 -0.019629 -0.014802 1.613376 1.557158 1.448400 1.545736 1.430191 1.315248 2.072990 1.474772 1.519049 0.300995 4.900445936599D+02 PT15780.400S Mon Mar 8 14:19:30 2021 -10.48064 -10.46747 -10.42891 -10.40418 -10.40115 -7.04140 -1.39764 -1.19957 -1.10996 -1.10524 -1.08097 -0.98708 -0.91201 -0.85779 -0.84374 -0.78880 -0.74308 -0.71604 -0.70213 -0.67809 -0.65157 -0.63649 -0.60081 -0.57074 -0.55593 -0.55412 -0.54812 -0.53362 -0.52463 -0.52258 -0.51759 -0.49843 -0.16502 -0.08740 -0.02468 -0.01963 -0.01480 0.00067 0.01101 0.01568 0.01829 0.02443 0.02648 0.03149 0.03872 0.04012 0.05650 0.06238 0.07795 0.08148 0.08679 0.09361 0.09490 0.09860 0.10439 0.10582 0.10930 0.11875 0.12517 0.12930 0.13740 0.13873 0.14285 0.15279 0.15602 0.16106 0.16486 0.16992 0.17429 0.17501 0.17880 0.18174 0.18189 0.19035 0.21095 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3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10449 0.88452 0.18389 0.22051 0.22949 0.77079 0.45908 0.50913 0.51217 0.48577 0.23893 0.17487 0.16801 0.06791 0.00286 0.04923 0.03942 0.01729 0.01493 0.02270 0.01103 0.00788 0.26268 0.46280 -0.02908 -0.06415 0.00485 0.00619 0.01523 1.10443 0.88466 0.20184 0.23369 0.19975 0.75939 0.50240 0.54160 0.47491 0.47882 0.31591 0.21967 0.11280 0.31092 0.01871 -0.01299 -0.05691 0.02640 0.01442 0.01438 0.00745 0.00920 1.09542 0.89596 0.27181 0.26566 0.24803 0.87688 0.62328 0.61217 0.57671 0.60665 0.45685 0.35492 0.25962 -0.23641 -0.05041 -0.06376 -0.08213 0.01175 0.01124 0.01671 0.00778 0.00670 1.09596 0.89534 0.22192 0.21401 0.29521 0.94444 0.52283 0.51228 0.65899 0.82264 0.30103 0.16721 0.24212 -0.20658 0.01206 0.04734 0.04647 0.01250 0.01127 0.01825 0.01049 0.00965 1.09535 0.89587 0.26907 0.26067 0.26566 0.86913 0.62087 0.60299 0.61069 0.62223 0.42374 0.32010 0.30626 -0.20302 0.00781 0.12075 0.01157 0.00960 0.00876 0.01422 0.00763 0.00692 1.13267 0.85402 0.08571 0.16970 0.20451 0.67508 0.21750 0.37117 0.43181 0.12105 -0.00317 -0.08848 -0.13843 -0.00586 0.00710 -0.02120 -0.06521 0.03027 0.02232 0.03757 0.01636 0.01629 0.25680 0.36725 -0.11960 -0.01551 0.00960 0.01505 0.01323 1.10437 0.88487 0.21645 0.18043 0.24065 0.74449 0.52517 0.45444 0.56813 0.51855 0.27393 0.15116 0.34696 0.12418 0.00050 -0.00106 -0.00653 0.01269 0.00599 0.00587 0.01228 0.01748 0.26732 0.46333 0.00500 0.00052 0.00436 0.00396 0.01414 0.26793 0.46316 -0.00124 -0.00803 0.01284 0.00321 0.00630 0.26805 0.46579 0.01679 -0.00384 0.00601 0.00961 0.00686 1.10462 0.88368 0.19578 0.24770 0.20673 0.78483 0.45346 0.46916 0.44310 0.51939 0.28724 0.15700 0.27706 0.05664 0.02522 0.02493 0.05419 0.01314 0.00504 0.01112 0.00867 0.01001 1.09610 0.89486 0.20808 0.27653 0.24105 0.95742 0.47033 0.58343 0.52943 0.94218 0.31530 0.30184 0.34394 -0.02088 -0.01472 -0.01564 -0.02899 0.00699 0.00436 0.00904 0.00827 0.00809 1.10461 0.88368 0.18214 0.18126 0.28698 0.78439 0.44666 0.43575 0.48367 0.51675 0.32142 0.32326 0.06808 0.09262 0.01900 0.04082 0.08706 0.01463 0.01408 0.01809 0.00062 0.00039 1.09610 0.89486 0.19367 0.20788 0.32430 0.95716 0.44751 0.47534 0.66092 0.94382 0.32421 0.34336 0.29643 -0.01519 -0.01526 -0.02618 -0.02063 0.01287 0.01161 0.01165 0.00029 0.00029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N N B H C H H H C N C N -0.174914 0.341480 -0.361478 0.234573 0.144572 -0.146891 0.929233 0.473174 -0.380992 0.241374 0.255819 0.230725 -0.238707 -0.116986 -0.305981 -0.125003 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 13 14 15 16 C C N N N B C C N C N 0.166566 -0.361478 0.234573 0.144572 0.326284 0.929233 0.346927 -0.238707 -0.116986 -0.305981 -0.125003 1.00000 77.436 -33.861 116.551 8.975 1.498 120.241 75.977 -25.512 108.506 3.956 10.412 125.149 -20.4528 -16.0537 0.0004 0.0006 0.0006 32.5345 86.0328 94.4734 107.2195 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.9832 91.9163 107.0993 109.5415 118.0311 211.6352 264.3023 303.9685 310.4484 400.3396 429.4502 475.4992 516.7611 598.7762 688.6502 703.9705 723.1500 830.7697 882.2233 930.7337 1087.3261 1102.8230 1109.3416 1135.2962 1159.8094 1234.8218 1302.4997 1379.0950 1408.1144 1449.5369 1477.1196 1495.4754 1510.8864 1531.7709 1643.6103 2362.2795 2367.3464 3102.0834 3204.1175 3218.7485 3283.7896 3592.6707 4.3972 6.6372 3.9429 1.3770 6.8079 5.7600 5.4449 5.1979 10.5314 5.7938 7.1986 5.6565 12.4251 7.1912 3.3121 4.9693 10.7739 1.1303 1.5277 8.8521 6.6164 1.9540 2.1595 8.8854 1.3562 1.9020 2.3425 5.0577 6.1638 2.2200 1.3770 1.1530 1.2038 2.3298 3.3701 12.7145 12.6884 1.0311 1.1082 1.1089 1.1059 1.0862 0.0174 0.0330 0.0266 0.0097 0.0559 0.1520 0.2241 0.2830 0.5980 0.5471 0.7822 0.7535 1.9549 1.5191 0.9254 1.4509 3.3195 0.4596 0.7006 4.5180 4.6088 1.4002 1.5658 6.7475 1.0748 1.7087 2.3414 5.6675 7.2007 2.7482 1.7701 1.5193 1.6191 3.2208 5.3640 41.8034 41.8968 5.8461 6.7032 6.7689 7.0264 8.2602 1.1575 1.8887 15.0160 3.1608 13.7095 13.4578 0.0277 1.9960 0.0614 0.9018 1.3865 7.1058 2.2541 2.6197 40.7176 13.4070 3.1600 81.9616 22.2666 142.4298 21.6177 1.2508 7.5555 230.7242 1.2614 210.7093 127.1711 14.2626 89.4782 7.6617 36.9257 24.0915 31.0009 21.9946 67.3215 87.7547 176.9102 0.4975 0.5042 1.4444 34.8873 254.3216 -0.02 0.02 -0.00 0.07 0.10 -0.03 -0.14 -0.06 0.06 0.02 0.00 -0.03 -0.08 -0.09 0.01 -0.18 -0.13 0.06 -0.07 -0.01 0.05 -0.24 -0.19 0.09 0.21 0.11 -0.12 0.04 -0.09 -0.15 0.26 0.37 0.10 0.45 0.12 -0.37 0.06 0.09 -0.01 0.15 0.20 -0.11 -0.03 -0.04 0.05 0.04 -0.10 0.06 0.11 -0.01 -0.01 0.26 -0.01 0.01 -0.01 -0.04 -0.10 0.01 0.05 0.06 -0.16 0.05 0.02 -0.17 -0.00 -0.08 0.01 -0.05 -0.14 -0.27 -0.00 -0.12 0.08 0.11 0.18 -0.15 0.06 0.19 0.16 0.21 0.42 0.27 0.09 0.02 0.12 -0.07 -0.00 0.28 -0.19 0.27 -0.07 0.01 -0.13 -0.18 0.10 -0.14 -0.11 0.02 -0.02 -0.15 -0.01 -0.02 -0.11 0.01 -0.01 -0.02 0.06 -0.04 0.02 0.08 -0.04 -0.03 0.05 -0.03 -0.10 0.01 -0.02 -0.00 0.06 -0.02 -0.02 0.06 -0.07 0.42 0.31 -0.04 -0.18 -0.07 -0.50 -0.27 -0.03 0.32 -0.03 0.00 0.05 0.11 -0.05 0.23 0.01 -0.04 -0.02 0.24 -0.20 -0.01 0.04 -0.00 0.01 0.10 0.02 0.00 -0.01 -0.03 0.01 0.04 -0.00 0.01 -0.02 -0.03 0.02 -0.05 -0.05 0.01 0.00 -0.02 0.00 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