Gaussian 16 GINC-IRENE3696 ZOUBRITL MeIM + H+ ES64L-G16RevC.01 1-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 126.86000639999999 1 1 AuxInfo=1/0/N:11,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,8.2/rA:14nC3HC3NN2NBFFHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s6;s4;s11;s11;s11;/rC:2.6612,1.6679,1.1291;2.7082,2.2237,2.0511;3.158,.435,.7888;2.0368,2.136,.023;2.1037,1.2963,-.9742;2.7731,.2873,-.5081;3.9726,-.6273,1.5912;4.2942,-.3981,2.8385;4.3224,-1.741,.9894;2.9543,-.4997,-1.1225;1.3283,3.4094,-.1369;1.7006,3.8795,-1.0426;.2623,3.2072,-.2218;1.5358,4.0329,.7302; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeIM_proton_restart.log nprocshared=64 mem=30GB chk=MeIM_proton_restart.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=300,18=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=300,18=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 MeIM + H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 7 7 11 11 11 2 3 4 6 7 5 11 6 10 8 9 12 13 14 1.0776 1.3721 1.3537 1.3609 1.5608 1.3053 1.466 1.2974 1.0147 1.3083 1.3133 1.0863 1.0883 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 12 12 13 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 11 11 11 11 11 11 3 4 4 6 7 7 5 11 11 6 5 10 10 8 9 9 12 13 14 13 14 14 131.2871 122.7459 105.9671 103.3825 132.3064 124.3111 112.2185 127.7634 120.0146 104.6129 113.819 127.6414 118.539 119.941 118.7212 121.3377 107.5289 108.6936 108.585 110.556 110.5554 110.8221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 11 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 11 11 11 11 11 11 6 6 6 7 6 7 5 11 5 11 5 10 5 10 8 9 8 9 6 6 12 13 14 12 13 14 3 10 179.9419 -0.0129 -0.0462 179.999 -179.9298 -0.6238 0.0595 179.3655 0.0214 179.7242 179.9809 -0.3163 0.1634 -179.7917 -179.7834 0.2616 -0.0455 -179.4119 130.3812 -109.9096 10.733 -50.3608 69.3484 -170.009 0.0137 -179.7184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00620 0.00997 0.01211 0.01825 0.02396 0.04224 0.05133 0.06405 0.07275 0.07634 0.10358 0.13915 0.15837 0.16238 0.18432 0.18586 0.21659 0.23142 0.24476 0.25172 0.27503 0.33507 0.34956 0.35305 0.35885 0.36402 0.37478 0.43351 0.45271 0.47077 0.55792 0.57871 0.62528 0.64566 0.72470 -5.95058778e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03653 2.59417 2.55759 2.57205 2.95167 2.46772 2.76941 2.45078 1.91649 2.47266 2.48246 2.05304 2.05688 2.05496 2.29058 2.14281 1.84979 1.80349 2.30917 2.17050 1.95837 2.23388 2.09055 1.82577 1.98736 2.23034 2.06546 2.09157 2.07479 2.11682 1.87794 1.89951 1.89566 1.92738 1.92879 1.93319 -3.14031 0.00704 0.00064 -3.13520 3.14021 -0.03176 -0.00081 3.11042 -0.00031 3.13265 3.13612 -0.01411 -0.01792 3.11917 3.13046 -0.01563 0.00061 -3.11341 2.94005 -1.25436 0.85175 -0.23394 1.85483 -2.32223 -0.00017 -3.13400 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00005 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00000 0.00007 -0.00006 -0.00002 -0.00016 -0.00003 -0.00010 0.00006 -0.00001 -0.00002 0.00002 0.00010 0.00015 0.00026 0.00030 0.00010 0.00014 -0.00007 -0.00000 0.00014 0.00015 0.00013 0.00006 0.00008 0.00006 0.00006 0.00002 0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00006 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00004 0.00004 -0.00003 0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00005 -0.00001 0.00006 -0.00003 0.00000 0.00003 0.00000 -0.00005 0.00008 0.00003 -0.00004 0.00003 -0.00010 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00003 0.00005 -0.00003 -0.00001 0.00008 0.00002 -0.00001 -0.00008 -0.00002 0.00006 -0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00007 0.00005 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00003 0.00007 -0.00010 0.00001 -0.00005 0.00004 0.00002 -0.00004 0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00006 -0.00003 0.00005 -0.00000 0.00002 0.00003 0.00008 -0.00011 0.00006 -0.00013 -0.00006 -0.00007 -0.00004 -0.00005 -0.00006 -0.00001 0.00011 0.00016 0.00029 0.00035 0.00007 0.00013 0.00001 0.00002 0.00013 0.00007 0.00012 0.00012 0.00007 0.00011 0.00003 -0.00001 2.03654 2.59414 2.55763 2.57206 2.95167 2.46765 2.76946 2.45079 1.91648 2.47266 2.48248 2.05302 2.05689 2.05497 2.29057 2.14285 1.84976 1.80352 2.30924 2.17041 1.95838 2.23383 2.09059 1.82579 1.98732 2.23035 2.06549 2.09162 2.07474 2.11681 1.87788 1.89948 1.89571 1.92738 1.92880 1.93322 -3.14023 0.00693 0.00069 -3.13533 3.14014 -0.03182 -0.00085 3.11037 -0.00037 3.13264 3.13624 -0.01395 -0.01763 3.11953 3.13053 -0.01550 0.00061 -3.11340 2.94018 -1.25429 0.85187 -0.23381 1.85490 -2.32212 -0.00014 -3.13402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000379 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.047758e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 7 7 11 11 11 2 3 4 6 7 5 11 6 10 8 9 12 13 14 1.0777 1.3728 1.3534 1.3611 1.562 1.3059 1.4655 1.2969 1.0142 1.3085 1.3137 1.0864 1.0885 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 12 12 13 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 11 11 11 11 11 11 3 4 4 6 7 7 5 11 11 6 5 10 10 8 9 9 12 13 14 13 14 14 131.2407 122.7741 105.9851 103.3326 132.3058 124.3608 112.2064 127.9917 119.7797 104.6087 113.8671 127.7888 118.3424 119.8381 118.8765 121.2848 107.598 108.834 108.6133 110.4309 110.5113 110.7635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 11 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 11 11 11 11 11 11 6 6 7 6 7 5 11 5 11 5 10 5 10 8 9 8 9 6 6 12 13 14 12 13 14 3 -179.9263 0.4036 0.0365 -179.6335 179.9205 -1.8195 -0.0463 178.2137 -0.0177 179.4874 179.6867 -0.8082 -1.027 178.7153 179.362 -0.8958 0.0347 -178.3854 168.4525 -71.8697 48.8019 -13.4036 106.2742 -133.0542 -0.0095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 No pseudopotential on this center. 9 9 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.86000639999999 AuxInfo=1/0/N:11,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,8.2/rA:14nC3HC3NN2NBFFHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s6;s4;s11;s11;s11;/rC:2.6612,1.6679,1.1291;2.7082,2.2237,2.0511;3.158,.435,.7888;2.0368,2.136,.023;2.1037,1.2963,-.9742;2.7731,.2873,-.5081;3.9726,-.6273,1.5912;4.2942,-.3981,2.8385;4.3224,-1.741,.9894;2.9543,-.4997,-1.1225;1.3283,3.4094,-.1369;1.7006,3.8795,-1.0426;.2623,3.2072,-.2218;1.5358,4.0329,.7302; 0.000000 1.077638 0.000000 1.372059 2.234968 0.000000 1.353657 2.138179 2.176411 0.000000 2.207397 3.221493 2.227441 1.305332 0.000000 2.144526 3.209927 1.360915 2.059539 1.297413 0.000000 2.683561 3.152567 1.560795 3.720563 3.711403 2.585117 0.000000 3.139579 3.163681 2.487211 4.409559 4.712295 3.739473 1.308334 0.000000 3.794627 4.410366 2.476048 4.603049 4.242956 2.959153 1.313282 2.285534 0.000000 3.139121 4.189219 2.137413 3.016717 1.992718 1.014733 2.901374 4.182810 2.805812 0.000000 2.532259 2.845632 3.612745 1.466047 2.401605 3.460184 5.125864 5.669801 6.062950 4.347001 0.000000 3.245047 3.650786 4.164472 2.070885 2.615422 3.786809 5.693078 6.331482 6.526285 4.555833 1.086269 0.000000 3.154229 3.480806 4.134184 2.087211 2.758347 3.861589 5.635363 6.214461 6.514232 4.668938 1.088307 1.787339 0.000000 2.649357 2.528394 3.947148 2.085578 3.273633 4.134491 5.328952 5.629163 6.416381 5.097968 1.087960 1.787048 1.791603 0.000000 4.2859702 0.9415839 0.7758086 -10.46448 -10.45170 -10.42316 -7.06697 -1.43647 -1.41088 -1.38458 -1.18723 -1.06804 -0.97821 -0.89425 -0.84384 -0.80258 -0.76148 -0.73239 -0.72028 -0.70751 -0.68535 -0.67392 -0.66021 -0.62566 -0.61731 -0.60614 -0.60519 -0.58181 -0.55321 -0.52395 -0.48848 -0.09470 -0.06152 -0.01315 0.00098 0.01324 0.02212 0.02605 0.03831 0.04113 0.04582 0.05953 0.06859 0.07506 0.08724 0.09018 0.09644 0.10340 0.10771 0.10878 0.11545 0.12435 0.12937 0.13455 0.14163 0.14762 0.15218 0.16951 0.17517 0.18002 0.18293 0.19944 0.20415 0.21208 0.21962 0.23723 0.24136 0.25084 0.26130 0.27394 0.27812 0.28755 0.30021 0.30748 0.31190 0.31685 0.32569 0.33514 0.33801 0.34762 0.35505 0.37099 0.37657 0.39575 0.41732 0.43059 0.44696 0.45771 0.46160 0.46715 0.50732 0.52125 0.55823 0.56588 0.58038 0.59477 0.60217 0.63133 0.64007 0.64683 0.65100 0.66490 0.71556 0.73313 0.74547 0.75746 0.78716 0.79535 0.82138 0.82599 0.83950 0.84672 0.86135 0.89376 0.91266 0.94315 0.94894 0.96588 1.00615 1.04064 1.08461 1.11230 1.14017 1.22861 1.23171 1.23832 1.25260 1.26644 1.30680 1.31224 1.31928 1.33704 1.35902 1.37694 1.39236 1.42525 1.43304 1.44877 1.46658 1.52454 1.53049 1.54502 1.55228 1.60070 1.64534 1.65392 1.67291 1.72762 1.79514 1.82194 1.84056 1.84512 1.85816 1.89289 1.91630 1.98753 2.01157 2.02528 2.05987 2.07313 2.08405 2.12959 2.14939 2.24545 2.28271 2.30801 2.31676 2.37179 2.46181 2.46825 2.50272 2.51374 2.51843 2.53959 2.55356 2.60356 2.62810 2.65574 2.70906 2.71606 2.76772 2.77676 2.81683 2.90317 2.95933 2.97331 2.99661 3.07723 3.18119 3.23744 3.43968 3.52513 3.62867 3.66451 3.66937 3.74481 3.75366 3.77835 3.78762 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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|9 F 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 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10445 0.88455 0.18635 0.22442 0.22578 0.76640 0.46583 0.51452 0.50632 0.47912 0.24791 0.18064 0.16236 0.06328 -0.01325 0.02780 0.07639 0.01687 0.01454 0.02278 0.01108 0.00805 0.26364 0.46749 -0.02226 -0.04711 0.00498 0.00666 0.01467 1.10442 0.88468 0.20011 0.23563 0.20076 0.75898 0.49884 0.54351 0.47670 0.51674 0.30305 0.20103 0.10566 0.18081 0.03432 0.06275 0.03178 0.02428 0.01452 0.01416 0.00819 0.00962 1.09542 0.89597 0.27198 0.26438 0.24952 0.87672 0.62355 0.60979 0.57950 0.60087 0.45779 0.34400 0.26521 -0.24706 -0.04150 -0.04590 -0.07145 0.01188 0.01107 0.01672 0.00789 0.00707 1.09594 0.89538 0.22712 0.21250 0.29310 0.94269 0.53255 0.51039 0.65472 0.81593 0.31356 0.15969 0.24844 -0.13200 0.01233 0.05262 0.06274 0.01218 0.01072 0.01875 0.00997 0.01019 1.09534 0.89588 0.26973 0.26055 0.26580 0.86823 0.62258 0.60378 0.61062 0.61907 0.42768 0.32134 0.30437 -0.19937 0.01104 0.12195 0.01756 0.00954 0.00842 0.01463 0.00785 0.00676 1.13248 0.85450 0.10377 0.17526 0.19636 0.64284 0.24160 0.32733 0.32972 0.25761 0.05410 0.02125 0.08860 -0.06457 0.00831 0.00797 -0.00328 0.08452 0.06252 0.10786 0.03568 0.03861 1.07785 0.91686 0.40018 0.41511 0.36371 1.08174 0.79995 0.82395 0.75507 0.86122 0.59806 0.60323 0.40841 -0.21139 0.02131 0.01988 0.01270 0.00252 0.00123 0.00115 0.00005 0.00006 1.07785 0.91685 0.39642 0.37617 0.40647 1.08057 0.79453 0.77057 0.81289 0.86754 0.58639 0.46822 0.56302 -0.21121 0.01914 0.00415 0.01263 0.00060 0.00043 0.00154 0.00120 0.00111 0.25862 0.36802 -0.11787 -0.01689 0.00925 0.01584 0.01269 1.10436 0.88489 0.21745 0.18047 0.23998 0.74408 0.52688 0.45442 0.56661 0.51446 0.27743 0.14925 0.34637 0.14466 0.00227 0.00152 -0.00520 0.01271 0.00644 0.00564 0.01246 0.01740 0.26760 0.46416 0.00726 0.00311 0.00446 0.00381 0.01413 0.26822 0.46426 0.00017 -0.01013 0.01260 0.00319 0.00653 0.26839 0.46778 0.01802 -0.00430 0.00630 0.00957 0.00659 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B F F H C H H H -0.176208 0.311925 -0.410566 0.216583 0.040491 -0.163358 0.296981 0.047163 0.052927 0.470349 -0.404554 0.235462 0.255157 0.227649 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.603466 -0.582463 -0.553354 -0.523490 -0.488797 -0.093157 -0.062865 -0.012990 0.001414 0.013512 1.730712 2.093823 2.201472 1.648140 1.451912 1.975673 1.706390 0.239880 0.277238 0.200328 5.043765443440D+02 11.4937 7.7018 1.0399 13.8746 -16.1924 -22.4480 -43.6945 12.8138 1.0813 5.3516 11.2525 4.9970 -16.2495 12.8138 1.0813 5.3516 -319.2436 -30.0715 -86.6007 -103.1147 -11.9019 -30.0000 -129.5439 -32.9849 -20.6368 16.0959 -2399.6316 -640.0864 -535.7514 -57.4631 -370.5807 11.1769 69.6206 -379.5322 79.3274 -566.1622 -527.2828 -213.7637 67.6250 -95.9084 -27.9288 0 -506.0025568 9.648E-9 1.897E-5 8.3659836,3.7151564,-12.0811401,9.5267119,0.8039341,3.9788149 C01 [X(C3H5B1F2N3)] -1.0553848 1.6347944 -0.8142396 0.000014542 -0.000003695 0.000006555 0.000018370 -0.000004041 0.000005295 -0.000028791 0.000004493 0.000004603 0.000008733 -0.000014365 -0.000036403 -0.000009023 0.000020321 0.000029503 -0.000006121 -0.000013083 -0.000016958 -0.000021835 -0.000021627 -0.000017375 -0.000013308 -0.000025862 -0.000005254 -0.000035607 -0.000022123 -0.000012849 -0.000028141 -0.000003727 -0.000004045 0.000024895 0.000032053 0.000008247 0.000022608 0.000014259 0.000015482 0.000020312 0.000025481 0.000014089 0.000033365 0.000011916 0.000009110 126.86000639999999 AuxInfo=1/0/N:11,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,8.2/rA:14nC3HC3NN2NBFFHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s6;s4;s11;s11;s11;/rC:2.5993,1.6353,1.1505;2.5489,2.1384,2.1022;3.1564,.4334,.7906;2.0669,2.1531,.019;2.2476,1.3737,-1.013;2.8964,.3538,-.5431;3.915,-.6605,1.6076;4.1279,-.4868,2.887;4.3234,-1.7451,.9892;3.1544,-.3893,-1.1833;1.3236,3.4065,-.1367;1.2298,3.6026,-1.2011;.3407,3.2908,.3164;1.8811,4.2033,.3499; Gaussian 16 GINC-IRENE3696 ZOUBRITL MeIM + H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.86000639999999 AuxInfo=1/0/N:11,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,8.2/rA:14nC3HC3NN2NBFFHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s6;s4;s11;s11;s11;/rC:2.5993,1.6353,1.1505;2.5489,2.1384,2.1022;3.1564,.4334,.7906;2.0669,2.1531,.019;2.2476,1.3737,-1.013;2.8964,.3538,-.5431;3.915,-.6605,1.6076;4.1279,-.4868,2.887;4.3234,-1.7451,.9892;3.1544,-.3893,-1.1833;1.3236,3.4065,-.1367;1.2298,3.6026,-1.2011;.3407,3.2908,.3164;1.8811,4.2033,.3499; MeIM + 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 1 1 1 3 3 4 4 5 6 7 7 11 11 11 2 3 4 6 7 5 11 6 10 8 9 12 13 14 1.0777 1.3728 1.3534 1.3611 1.562 1.3059 1.4655 1.2969 1.0142 1.3085 1.3137 1.0864 1.0885 1.0874 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 8 4 4 4 12 12 13 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 11 11 11 11 11 11 3 4 4 6 7 7 5 11 11 6 5 10 10 8 9 9 12 13 14 13 14 14 131.2407 122.7741 105.9851 103.3326 132.3058 124.3608 112.2064 127.9917 119.7797 104.6087 113.8671 127.7888 118.3424 119.8381 118.8765 121.2848 107.598 108.834 108.6133 110.4309 110.5113 110.7635 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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 11 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 11 11 11 11 11 11 6 6 6 7 6 7 5 11 5 11 5 10 5 10 8 9 8 9 6 6 12 13 14 12 13 14 3 10 -179.9263 0.4036 0.0365 -179.6335 179.9205 -1.8195 -0.0463 178.2137 -0.0177 179.4874 179.6867 -0.8082 -1.027 178.7153 179.362 -0.8958 0.0347 -178.3854 168.4525 -71.8697 48.8019 -13.4036 106.2742 -133.0542 -0.0095 -179.5652 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. 0.00130 0.00601 0.00948 0.01149 0.01639 0.02072 0.04970 0.05565 0.05983 0.06042 0.07365 0.09907 0.11388 0.12637 0.13430 0.14761 0.15914 0.17154 0.18394 0.20279 0.24430 0.27776 0.28385 0.33633 0.35187 0.35813 0.36072 0.38015 0.40116 0.42744 0.43172 0.46827 0.49657 0.50443 0.52755 0.61232 Angle between quadratic step and forces= 69.01 degrees. 1 2 0.00011084 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03653 2.59417 2.55759 2.57205 2.95167 2.46772 2.76941 2.45078 1.91649 2.47266 2.48246 2.05304 2.05688 2.05496 2.29058 2.14281 1.84979 1.80349 2.30917 2.17050 1.95837 2.23388 2.09055 1.82577 1.98736 2.23034 2.06546 2.09157 2.07479 2.11682 1.87794 1.89951 1.89566 1.92738 1.92879 1.93319 -3.14031 0.00704 0.00064 -3.13520 3.14021 -0.03176 -0.00081 3.11042 -0.00031 3.13265 3.13612 -0.01411 -0.01792 3.11917 3.13046 -0.01563 0.00061 -3.11341 2.94005 -1.25436 0.85175 -0.23394 1.85483 -2.32223 -0.00017 -3.13400 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00007 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00007 -0.00009 0.00001 -0.00004 0.00003 0.00003 -0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 -0.00000 0.00003 0.00001 0.00005 -0.00014 0.00006 -0.00014 -0.00003 -0.00006 -0.00003 -0.00007 -0.00007 -0.00002 0.00010 0.00015 0.00032 0.00037 0.00009 0.00014 -0.00001 0.00002 0.00015 0.00010 0.00012 0.00011 0.00006 0.00008 0.00005 0.00001 0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00007 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00007 -0.00009 0.00001 -0.00004 0.00003 0.00003 -0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 -0.00000 0.00003 0.00001 0.00005 -0.00014 0.00006 -0.00014 -0.00003 -0.00006 -0.00003 -0.00007 -0.00007 -0.00002 0.00010 0.00015 0.00032 0.00037 0.00009 0.00014 -0.00001 0.00002 0.00015 0.00010 0.00012 0.00011 0.00006 0.00008 0.00005 0.00001 2.03654 2.59415 2.55763 2.57207 2.95167 2.46765 2.76945 2.45079 1.91649 2.47266 2.48247 2.05302 2.05689 2.05496 2.29057 2.14285 1.84977 1.80352 2.30924 2.17042 1.95838 2.23383 2.09059 1.82579 1.98732 2.23034 2.06549 2.09160 2.07477 2.11681 1.87790 1.89948 1.89569 1.92738 1.92882 1.93320 -3.14026 0.00690 0.00069 -3.13533 3.14018 -0.03182 -0.00084 3.11035 -0.00038 3.13263 3.13623 -0.01395 -0.01761 3.11954 3.13055 -0.01549 0.00060 -3.11339 2.94020 -1.25426 0.85187 -0.23382 1.85490 -2.32215 -0.00012 -3.13400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000399 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.686166e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 7 7 11 11 11 2 3 4 6 7 5 11 6 10 8 9 12 13 14 1.0777 1.3728 1.3534 1.3611 1.562 1.3059 1.4655 1.2969 1.0142 1.3085 1.3137 1.0864 1.0885 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 12 12 13 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 11 11 11 11 11 11 3 4 4 6 7 7 5 11 11 6 5 10 10 8 9 9 12 13 14 13 14 14 131.2407 122.7741 105.9851 103.3326 132.3058 124.3608 112.2064 127.9917 119.7797 104.6087 113.8671 127.7888 118.3424 119.8381 118.8765 121.2848 107.598 108.834 108.6133 110.4309 110.5113 110.7635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 11 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 11 11 11 11 11 11 6 6 7 6 7 5 11 5 11 5 10 5 10 8 9 8 9 6 6 12 13 14 12 13 14 3 -179.9263 0.4036 0.0365 -179.6335 179.9205 -1.8195 -0.0463 178.2137 -0.0177 179.4874 179.6867 -0.8082 -1.027 178.7153 179.362 -0.8958 0.0347 -178.3854 168.4525 -71.8697 48.8019 -13.4036 106.2742 -133.0542 -0.0095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.077685 0.000000 1.372778 2.235278 0.000000 1.353416 2.138284 2.177054 0.000000 2.207474 3.221852 2.227757 1.305860 0.000000 2.144476 3.209853 1.361071 2.059493 1.296899 0.000000 2.685279 3.153463 1.561957 3.722276 3.712946 2.586888 0.000000 3.139334 3.162378 2.487083 4.409293 4.712417 3.740116 1.308473 0.000000 3.798128 4.412372 2.479361 4.607482 4.247895 2.964721 1.313664 2.285396 0.000000 3.139023 4.189270 2.138380 3.015257 1.989798 1.014164 2.905374 4.186145 2.815012 0.000000 2.534022 2.849959 3.613599 1.465511 2.398747 3.457994 5.128178 5.671363 6.066728 4.342220 0.000000 3.357982 3.846604 4.209832 2.071419 2.457556 3.710202 5.768342 6.468015 6.554866 4.431687 1.086422 0.000000 2.921904 3.064868 4.039486 2.088628 3.013111 3.987000 5.482283 5.934723 6.455591 4.869156 1.088454 1.786234 0.000000 2.784131 2.789368 4.004121 2.085082 3.162101 4.080105 5.419892 5.786381 6.461997 5.006397 1.087439 1.786269 1.790663 0.000000 4.2895980 0.9403737 0.7751833 1 -506.002556766 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 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=817982838. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.47D-14 2.22D-09 XBig12= 2.87D+01 2.46D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.47D-14 2.22D-09 XBig12= 4.72D+00 3.03D-01. 42 vectors produced by pass 2 Test12= 1.47D-14 2.22D-09 XBig12= 8.29D-02 5.24D-02. 42 vectors produced by pass 3 Test12= 1.47D-14 2.22D-09 XBig12= 7.87D-04 4.89D-03. 42 vectors produced by pass 4 Test12= 1.47D-14 2.22D-09 XBig12= 6.79D-06 3.93D-04. 42 vectors produced by pass 5 Test12= 1.47D-14 2.22D-09 XBig12= 4.70D-08 3.10D-05. 37 vectors produced by pass 6 Test12= 1.47D-14 2.22D-09 XBig12= 2.73D-10 1.74D-06. 13 vectors produced by pass 7 Test12= 1.47D-14 2.22D-09 XBig12= 1.50D-12 1.41D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 2.22D-09 XBig12= 8.58D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 305 with 45 vectors. Isotropic polarizability for W= 0.000000 67.09 Bohr**3. 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5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 F 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|9 F 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 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10445 0.88455 0.18635 0.22442 0.22578 0.76640 0.46583 0.51452 0.50632 0.47912 0.24791 0.18064 0.16236 0.06328 -0.01325 0.02780 0.07639 0.01687 0.01454 0.02278 0.01108 0.00805 0.26364 0.46749 -0.02226 -0.04711 0.00498 0.00666 0.01467 1.10442 0.88468 0.20011 0.23563 0.20076 0.75898 0.49884 0.54351 0.47670 0.51674 0.30305 0.20103 0.10566 0.18081 0.03432 0.06275 0.03178 0.02428 0.01452 0.01416 0.00819 0.00962 1.09542 0.89597 0.27198 0.26438 0.24952 0.87672 0.62355 0.60979 0.57950 0.60087 0.45779 0.34400 0.26521 -0.24706 -0.04150 -0.04590 -0.07145 0.01188 0.01107 0.01672 0.00789 0.00707 1.09594 0.89538 0.22712 0.21250 0.29310 0.94269 0.53255 0.51039 0.65472 0.81593 0.31356 0.15969 0.24844 -0.13200 0.01233 0.05262 0.06274 0.01218 0.01072 0.01875 0.00997 0.01019 1.09534 0.89588 0.26973 0.26055 0.26580 0.86823 0.62258 0.60378 0.61062 0.61907 0.42768 0.32134 0.30437 -0.19937 0.01104 0.12195 0.01756 0.00954 0.00842 0.01463 0.00785 0.00676 1.13248 0.85450 0.10377 0.17526 0.19636 0.64284 0.24160 0.32733 0.32972 0.25761 0.05410 0.02125 0.08860 -0.06457 0.00831 0.00797 -0.00328 0.08452 0.06252 0.10786 0.03568 0.03861 1.07785 0.91686 0.40018 0.41511 0.36371 1.08174 0.79995 0.82395 0.75507 0.86122 0.59806 0.60323 0.40841 -0.21139 0.02131 0.01988 0.01270 0.00252 0.00123 0.00115 0.00005 0.00006 1.07785 0.91685 0.39642 0.37617 0.40647 1.08057 0.79453 0.77057 0.81289 0.86754 0.58639 0.46822 0.56302 -0.21121 0.01914 0.00415 0.01263 0.00060 0.00043 0.00154 0.00120 0.00111 0.25862 0.36802 -0.11787 -0.01689 0.00925 0.01584 0.01269 1.10436 0.88489 0.21745 0.18047 0.23998 0.74408 0.52687 0.45442 0.56661 0.51446 0.27743 0.14925 0.34637 0.14466 0.00227 0.00152 -0.00520 0.01271 0.00644 0.00564 0.01246 0.01740 0.26760 0.46416 0.00726 0.00311 0.00446 0.00381 0.01413 0.26822 0.46426 0.00017 -0.01013 0.01260 0.00319 0.00653 0.26839 0.46778 0.01802 -0.00430 0.00630 0.00957 0.00659 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B F F H C H H H -0.176208 0.311925 -0.410566 0.216582 0.040491 -0.163358 0.296982 0.047163 0.052927 0.470349 -0.404554 0.235462 0.255157 0.227649 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 9 11 C C N N N B F F C 0.135717 -0.410566 0.216582 0.040491 0.306991 0.296982 0.047163 0.052927 0.313713 1.00000 54.025 -18.947 76.236 7.612 -1.720 71.013 53.889 -14.709 72.746 6.018 2.246 76.006 -61.2230 -32.7721 -0.0010 -0.0009 -0.0006 35.3847 70.0024 123.5317 132.9522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.5342 122.4884 132.4041 165.2093 283.8465 322.6378 357.3416 468.6940 598.1608 602.3799 683.4088 725.5343 728.8316 792.6713 915.8189 1036.6458 1087.5543 1106.2229 1154.8226 1162.4492 1268.2590 1293.3347 1371.0672 1420.0435 1439.7071 1454.5743 1479.6963 1494.0975 1514.8652 1521.1873 1658.7464 3098.0585 3198.3517 3217.9875 3299.6816 3631.4650 6.5360 3.7700 4.9477 1.3255 3.7902 7.0751 5.6558 4.6748 6.9948 10.7247 5.6225 5.1721 7.2662 1.1395 1.3468 8.2215 3.5097 1.7688 1.3527 2.1064 2.4295 2.5450 7.2531 3.8043 6.7652 2.0397 1.6446 1.1698 1.2761 2.3111 3.9831 1.0320 1.1076 1.1085 1.1052 1.0849 0.0155 0.0333 0.0511 0.0213 0.1799 0.4339 0.4255 0.6050 1.4746 2.2928 1.5472 1.6041 2.2741 0.4218 0.6655 5.2055 2.4458 1.2753 1.0629 1.6770 2.3024 2.5082 8.0333 4.5198 8.2619 2.5426 2.1216 1.5385 1.7254 3.1508 6.4570 5.8358 6.6758 6.7635 7.0897 8.4293 0.1453 0.6134 2.2800 1.6571 12.4154 11.7417 5.9863 3.4514 15.1676 23.6122 23.8764 27.3445 52.3776 91.5634 21.8546 61.4926 12.5494 24.4704 1.2318 15.2130 266.0475 191.2627 103.4093 130.1805 279.2907 32.1390 46.0232 30.8896 42.4205 28.5300 47.6487 0.8858 0.2794 1.0361 32.0622 253.6550 0.04 0.05 0.00 0.16 0.14 -0.04 -0.09 -0.02 0.06 0.01 0.01 -0.01 -0.15 -0.11 0.05 -0.20 -0.11 0.09 0.00 0.01 0.01 -0.16 -0.14 0.06 0.30 0.19 -0.12 -0.29 -0.18 0.14 0.20 0.11 -0.10 0.10 -0.04 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