Gaussian 16 GINC-IRENE3265 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:8,1,13,15,3,7,14,16,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,9.2,10.2/rA:16nC3HC3NN2N2B4CHHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.031,1.8035,.8679;3.6868,2.4968,1.3677;2.9971,.4254,.8464;2.0136,2.2103,.0801;1.3621,1.1542,-.4178;1.9448,.0849,.0369;3.9553,-.6359,1.5741;1.5869,3.5557,-.2337;2.4171,4.126,-.6532;.7875,3.4843,-.9691;1.2138,4.0573,.6612;3.6322,-1.7725,1.3122;5.5072,-.4433,1.0477;6.5982,-.3079,.6776;3.8508,-.4634,3.2118;3.7772,-.3422,4.3631; /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 7 7 7 8 8 8 13 15 2 3 4 6 7 5 8 6 12 13 15 9 10 11 14 16 1.0773 1.3787 1.3495 1.3706 1.6044 1.3371 1.4459 1.2998 1.2103 1.65 1.65 1.0911 1.0886 1.0916 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 A23 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 15 13 15 15 9 10 11 10 11 11 131.7179 122.3994 105.8822 106.0488 129.7496 124.1996 110.2797 129.0238 120.6904 107.5236 110.2656 111.3215 109.8664 110.0721 106.9556 107.2167 111.3504 110.1959 107.5971 110.5184 109.4694 109.5784 109.4491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 7 7 7 7 13 15 13 15 14 16 14 16 9 11 9 11 -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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 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 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 7 6 7 5 8 5 8 5 5 12 13 15 12 13 15 6 6 9 10 11 9 10 11 3 -179.8277 -0.3425 -0.0933 179.3919 179.8378 -1.0678 0.0726 179.167 0.0849 -179.4365 -179.1466 -60.8588 62.1092 0.2552 118.5429 -118.4891 -0.021 -179.2029 55.8734 175.1641 -65.3851 -125.1144 -5.8238 113.627 -0.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00113 0.01249 0.01684 0.02058 0.04103 0.04929 0.04989 0.06109 0.07143 0.07483 0.07568 0.07908 0.08678 0.09356 0.14184 0.15916 0.16032 0.16041 0.16081 0.19750 0.20911 0.22075 0.23500 0.23894 0.24142 0.24703 0.24809 0.25111 0.26716 0.34629 0.34688 0.34991 0.36343 0.38841 0.46092 0.47901 0.52811 0.55200 0.62541 1.27798 1.28113 -5.64050328e-09 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 A27 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 2.03710 2.60448 2.54957 2.58590 3.04151 2.52558 2.73365 2.45753 2.28618 3.01875 3.01864 2.06123 2.05693 2.06267 2.18468 2.18457 2.30362 2.13406 1.84550 1.85438 2.26480 2.16398 1.92558 2.25140 2.10588 1.87685 1.92246 1.93079 1.92928 1.92889 1.88939 1.89302 1.89130 1.92130 1.87807 1.92847 1.91162 1.91328 1.91075 3.12813 3.12688 3.16249 3.12552 3.14101 -0.00699 -0.00127 3.13391 -3.14076 -0.02705 0.00144 3.11514 0.00069 -3.13496 3.10249 -1.08811 1.00563 -0.04652 2.04606 -2.14339 -0.00104 -3.11744 0.94245 3.02465 -1.17328 -2.22954 -0.14734 1.93791 0.00019 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00004 0.00005 0.00006 0.00010 -0.00002 0.00002 -0.00005 -0.00020 0.00002 -0.00013 0.00000 -0.00003 -0.00013 -0.00011 -0.00015 -0.00009 -0.00007 -0.00011 -0.00002 0.00012 -0.00062 -0.00062 -0.00061 -0.00079 -0.00079 -0.00078 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00005 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00005 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00003 0.00003 -0.00004 0.00000 0.00003 -0.00012 -0.00010 0.00006 -0.00008 0.00017 0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00015 -0.00003 0.00008 0.00008 0.00009 -0.00006 -0.00007 -0.00006 0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00007 -0.00008 0.00002 -0.00003 0.00000 -0.00000 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00006 0.00012 -0.00014 -0.00008 0.00001 -0.00027 0.00019 -0.00010 0.00004 -0.00002 -0.00016 -0.00012 -0.00015 -0.00009 -0.00005 -0.00008 -0.00017 0.00009 -0.00054 -0.00054 -0.00052 -0.00085 -0.00085 -0.00083 0.00008 2.03710 2.60448 2.54957 2.58590 3.04151 2.52555 2.73366 2.45756 2.28616 3.01876 3.01864 2.06122 2.05693 2.06267 2.18468 2.18457 2.30363 2.13406 1.84549 1.85439 2.26487 2.16391 1.92560 2.25137 2.10588 1.87685 1.92245 1.93082 1.92932 1.92888 1.88938 1.89300 1.89126 1.92127 1.87808 1.92847 1.91162 1.91328 1.91075 3.12817 3.12688 3.16248 3.12553 3.14108 -0.00687 -0.00141 3.13383 -3.14074 -0.02733 0.00163 3.11505 0.00073 -3.13498 3.10233 -1.08823 1.00548 -0.04661 2.04601 -2.14347 -0.00121 -3.11734 0.94192 3.02411 -1.17380 -2.23039 -0.14819 1.93707 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001284 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.532290e-09 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 7 7 7 8 8 8 13 15 2 3 4 6 7 5 8 6 12 13 15 9 10 11 14 16 1.078 1.3782 1.3492 1.3684 1.6095 1.3365 1.4466 1.3005 1.2098 1.5975 1.5974 1.0908 1.0885 1.0915 1.1561 1.156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 15 13 15 15 9 10 11 10 11 11 131.9877 122.2727 105.7396 106.2481 129.7638 123.9871 110.3276 128.9958 120.6578 107.5356 110.1491 110.626 110.5396 110.5174 108.2541 108.4619 108.3634 110.0826 107.6055 110.4931 109.5275 109.6228 109.4777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 7 7 7 13 15 13 14 16 14 9 11 9 -1 -1 -2 179.2285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1569 181.1975 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 7 6 7 5 8 5 8 5 5 12 13 15 12 13 15 6 6 9 10 11 9 10 11 179.9667 -0.4005 -0.0728 179.56 -179.9521 -1.5501 0.0827 178.4847 0.0394 -179.6201 177.7597 -62.3441 57.6182 -2.6655 117.2306 -122.8071 -0.0597 -178.616 53.9986 173.2999 -67.2242 -127.7434 -8.4421 111.0338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 9 1 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:8,1,13,15,3,7,14,16,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,9.2,10.2/rA:16nC3HC3NN2N2B4CHHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.031,1.8035,.8679;3.6868,2.4968,1.3677;2.9971,.4254,.8464;2.0136,2.2103,.0801;1.3621,1.1542,-.4178;1.9448,.0849,.0369;3.9553,-.6358,1.5741;1.5869,3.5557,-.2337;2.4171,4.126,-.6532;.7875,3.4843,-.9691;1.2138,4.0573,.6612;3.6322,-1.7725,1.3122;5.5072,-.4433,1.0477;6.5982,-.3079,.6776;3.8507,-.4634,3.2118;3.7772,-.3422,4.3631; 0.000000 1.077282 0.000000 1.378675 2.244550 0.000000 1.349504 2.130643 2.177202 0.000000 2.204494 3.224111 2.191411 1.337088 0.000000 2.196371 3.259278 1.370592 2.126976 1.299845 0.000000 2.702562 3.150910 1.604443 3.755424 3.727833 2.631505 0.000000 2.523655 2.845213 3.599105 1.445872 2.419052 3.499677 5.142635 0.000000 2.843247 2.889655 4.034707 2.090509 3.162297 4.126696 5.477399 1.091075 0.000000 3.351548 3.852525 4.187489 2.056033 2.462486 3.729287 5.786126 1.088593 1.779673 0.000000 2.902444 3.008319 4.050242 2.094887 3.100691 4.087025 5.511332 1.091598 1.783323 1.779877 0.000000 3.653335 4.269992 2.334807 4.472231 4.087988 2.814913 1.210340 5.912921 6.334901 6.397744 6.344966 0.000000 3.348466 3.472795 2.663833 4.492586 4.677757 3.740533 1.650000 5.744793 5.772330 6.462938 6.231993 2.313488 0.000000 4.149642 4.101074 3.678933 5.264734 5.545673 4.713740 2.810000 6.393065 6.237947 7.131445 6.931597 3.368193 1.160000 0.000000 3.362291 3.491492 2.667185 4.509036 4.688667 3.743387 1.650000 5.757549 6.168915 6.515221 5.821984 2.317246 2.725319 3.740939 0.000000 4.168637 4.128022 3.683067 5.288631 5.561341 4.717596 2.810000 6.412579 6.853981 7.212009 6.295258 3.372589 3.740939 4.641301 1.160000 0.000000 1.7341121 0.6728026 0.5919848 -10.29721 -10.27085 -10.23849 -10.23737 -10.23736 -6.77785 -1.15765 -0.97172 -0.93042 -0.92821 -0.85291 -0.79579 -0.68015 -0.63899 -0.61632 -0.56587 -0.54523 -0.49349 -0.48753 -0.47604 -0.46183 -0.43482 -0.40025 -0.38810 -0.38189 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0.16622 0.29141 0.80858 0.39879 0.39929 0.50190 0.51628 0.29653 0.28636 0.10395 -0.01122 0.04954 0.03014 0.02416 0.01309 0.02207 0.02307 0.00076 0.00047 1.09590 0.89509 0.21313 0.21698 0.31613 0.92462 0.48626 0.49301 0.64210 0.90721 0.39574 0.39748 0.32415 0.07067 -0.00001 0.00339 0.00966 0.01157 0.01019 0.01020 0.00021 0.00022 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 C H H H H C N C N -0.648489 0.242202 0.035264 0.292319 -0.152384 -0.179672 0.192716 -0.404053 0.184700 0.189136 0.194221 0.048494 -0.069905 -0.425593 -0.075061 -0.423896 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.334771 -0.321699 -0.313371 -0.303522 -0.280296 0.070840 0.094305 0.097020 0.105447 0.118355 1.623829 1.670323 1.403369 2.007088 1.449957 0.130854 0.628499 0.131280 0.127329 0.277839 4.903806986048D+02 -20.7768 5.7487 -8.6439 23.2258 -181.1487 -52.9977 -107.6866 17.4246 -38.2908 4.5495 -67.2044 60.9466 6.2577 17.4246 -38.2908 4.5495 -1369.2432 -73.6646 -406.1412 -195.7415 23.6638 -241.9672 -379.1373 -30.9356 -71.4070 17.6964 -10070.2480 -851.3597 -2242.6120 173.1994 -1713.7654 -30.6914 75.9023 -1637.8886 116.7166 -1031.6106 -1752.4766 -390.5486 98.1334 -297.2850 -1.8155 0 -492.2160157 5.126E-9 1.411E-5 -49.964795,45.3123301,4.6524649,12.9547291,-28.4683026,3.3824352 C01 [X(C5H5B1N5)] -2.0320851 3.726293 -1.4704037 -0.000011446 0.000004025 0.000007858 0.000011511 0.000000924 -0.000014904 0.000012331 0.000019139 0.000013389 0.000011907 -0.000017532 -0.000024684 -0.000013911 0.000018878 0.000015547 -0.000008129 -0.000020299 0.000012320 -0.000023422 -0.000005441 -0.000000557 0.000011632 0.000003938 -0.000013106 0.000014935 -0.000008044 -0.000022967 0.000010194 -0.000001872 -0.000012800 0.000019163 0.000009347 -0.000017615 -0.000013046 0.000000970 0.000028349 -0.000007098 -0.000015124 0.000007482 -0.000013742 -0.000025688 0.000002602 -0.000001832 0.000014554 0.000010991 0.000000953 0.000022224 0.000008096 140.898 AuxInfo=1/0/N:8,1,13,15,3,7,14,16,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,9.2,10.2/rA:16nC3HC3NN2N2B4CHHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.0246,1.8022,.8779;3.6606,2.4977,1.4012;3.0012,.4248,.8378;2.0204,2.2089,.0739;1.3888,1.154,-.4498;1.9715,.0835,.0037;3.9523,-.643,1.5766;1.5798,3.5544,-.2227;2.4192,4.1536,-.578;.8236,3.4888,-1.0028;1.1474,4.0194,.6652;3.5953,-1.7727,1.3318;5.4644,-.4791,1.0879;6.5495,-.3574,.7084;3.909,-.4305,3.1592;3.8538,-.2713,4.3028; Gaussian 16 GINC-IRENE3265 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:8,1,13,15,3,7,14,16,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,9.2,10.2/rA:16nC3HC3NN2N2B4CHHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s7;s15;/rC:3.0246,1.8022,.8779;3.6606,2.4977,1.4012;3.0012,.4248,.8378;2.0204,2.2089,.0739;1.3888,1.154,-.4498;1.9715,.0835,.0037;3.9523,-.643,1.5766;1.5798,3.5544,-.2227;2.4192,4.1536,-.578;.8236,3.4888,-1.0028;1.1474,4.0194,.6652;3.5953,-1.7727,1.3318;5.4644,-.4791,1.0879;6.5495,-.3574,.7084;3.909,-.4305,3.1592;3.8538,-.2713,4.3028; 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 7 7 7 8 8 8 13 15 2 3 4 6 7 5 8 6 12 13 15 9 10 11 14 16 1.078 1.3782 1.3492 1.3684 1.6095 1.3365 1.4466 1.3005 1.2098 1.5975 1.5974 1.0908 1.0885 1.0915 1.1561 1.156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 15 13 15 15 9 10 11 10 11 11 131.9877 122.2727 105.7396 106.2481 129.7638 123.9871 110.3276 128.9958 120.6578 107.5356 110.1491 110.626 110.5396 110.5174 108.2541 108.4619 108.3634 110.0826 107.6055 110.4931 109.5275 109.6228 109.4777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 7 7 7 7 13 15 13 15 14 16 14 16 9 11 9 11 -1 -1 -2 -2 179.2285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1569 181.1975 179.0789 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 7 1 1 1 6 6 6 1 8 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 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 7 6 7 5 8 5 8 5 5 12 13 15 12 13 15 6 6 9 10 11 9 10 11 3 179.9667 -0.4005 -0.0728 179.56 -179.9521 -1.5501 0.0827 178.4847 0.0394 -179.6201 177.7597 -62.3441 57.6182 -2.6655 117.2306 -122.8071 -0.0597 -178.616 53.9986 173.2999 -67.2242 -127.7434 -8.4421 111.0338 0.0111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00127 0.00832 0.01099 0.01600 0.04969 0.05359 0.05529 0.06029 0.06046 0.06457 0.07259 0.07493 0.08130 0.09001 0.09597 0.10625 0.12134 0.13395 0.14817 0.15372 0.15930 0.17875 0.19391 0.20374 0.21080 0.22120 0.22402 0.24463 0.27789 0.33964 0.34263 0.34835 0.35726 0.37526 0.38746 0.41038 0.45303 0.54933 0.57010 1.24346 1.24800 Angle between quadratic step and forces= 78.33 degrees. 1 2 0.00032584 0.00000010 0.00000010 0.00000000 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 A27 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 2.03710 2.60448 2.54957 2.58590 3.04151 2.52558 2.73365 2.45753 2.28618 3.01875 3.01864 2.06123 2.05693 2.06267 2.18468 2.18457 2.30362 2.13406 1.84550 1.85438 2.26480 2.16398 1.92558 2.25140 2.10588 1.87685 1.92246 1.93079 1.92928 1.92889 1.88939 1.89302 1.89130 1.92130 1.87807 1.92847 1.91162 1.91328 1.91075 3.12813 3.12688 3.16249 3.12552 3.14101 -0.00699 -0.00127 3.13391 -3.14076 -0.02705 0.00144 3.11514 0.00069 -3.13496 3.10249 -1.08811 1.00563 -0.04652 2.04606 -2.14339 -0.00104 -3.11744 0.94245 3.02465 -1.17328 -2.22954 -0.14734 1.93791 0.00019 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00013 -0.00013 0.00003 -0.00005 0.00002 -0.00000 -0.00002 0.00006 0.00006 0.00000 -0.00004 -0.00005 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00004 0.00009 0.00013 -0.00011 -0.00008 -0.00002 -0.00037 0.00016 -0.00019 0.00003 -0.00000 -0.00012 -0.00010 -0.00009 -0.00008 -0.00006 -0.00005 -0.00014 0.00018 -0.00052 -0.00053 -0.00050 -0.00090 -0.00091 -0.00089 0.00007 -0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00013 -0.00013 0.00003 -0.00005 0.00002 -0.00000 -0.00002 0.00006 0.00006 0.00000 -0.00004 -0.00005 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00004 0.00009 0.00013 -0.00011 -0.00008 -0.00002 -0.00037 0.00016 -0.00019 0.00003 -0.00000 -0.00012 -0.00010 -0.00009 -0.00008 -0.00006 -0.00005 -0.00014 0.00018 -0.00052 -0.00053 -0.00050 -0.00090 -0.00091 -0.00089 0.00007 2.03710 2.60447 2.54957 2.58592 3.04149 2.52553 2.73366 2.45757 2.28616 3.01876 3.01864 2.06122 2.05692 2.06267 2.18468 2.18457 2.30364 2.13405 1.84549 1.85438 2.26493 2.16385 1.92561 2.25135 2.10589 1.87685 1.92245 1.93085 1.92934 1.92889 1.88935 1.89296 1.89127 1.92127 1.87808 1.92847 1.91162 1.91328 1.91076 3.12817 3.12689 3.16250 3.12547 3.14110 -0.00687 -0.00139 3.13383 -3.14078 -0.02743 0.00160 3.11495 0.00072 -3.13496 3.10237 -1.08821 1.00553 -0.04661 2.04600 -2.14344 -0.00118 -3.11726 0.94193 3.02412 -1.17379 -2.23045 -0.14825 1.93702 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001351 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.902436e-09 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 7 7 7 8 8 8 13 15 2 3 4 6 7 5 8 6 12 13 15 9 10 11 14 16 1.078 1.3782 1.3492 1.3684 1.6095 1.3365 1.4466 1.3005 1.2098 1.5975 1.5974 1.0908 1.0885 1.0915 1.1561 1.156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 15 13 15 15 9 10 11 10 11 11 131.9877 122.2727 105.7396 106.2481 129.7638 123.9871 110.3276 128.9958 120.6578 107.5356 110.1491 110.626 110.5396 110.5174 108.2541 108.4619 108.3634 110.0826 107.6055 110.4931 109.5275 109.6228 109.4777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 7 7 7 13 15 13 14 16 14 9 11 9 -1 -1 -2 179.2285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1569 181.1975 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 7 6 7 5 8 5 8 5 5 12 13 15 12 13 15 6 6 9 10 11 9 10 11 179.9667 -0.4005 -0.0728 179.56 -179.9521 -1.5501 0.0827 178.4847 0.0394 -179.6201 177.7597 -62.3441 57.6182 -2.6655 117.2306 -122.8071 -0.0597 -178.616 53.9986 173.2999 -67.2242 -127.7434 -8.4421 111.0338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077988 0.000000 1.378231 2.247083 0.000000 1.349175 2.129666 2.174539 0.000000 2.204364 3.223887 2.188545 1.336478 0.000000 2.197137 3.261100 1.368398 2.127144 1.300471 0.000000 2.706976 3.159080 1.609500 3.758124 3.729238 2.631607 0.000000 2.523716 2.843158 3.597210 1.446585 2.418765 3.500334 5.146316 0.000000 2.831186 2.863702 4.030857 2.089486 3.174292 4.135819 5.477272 1.090754 0.000000 3.350574 3.848435 4.185482 2.056670 2.465097 3.731900 5.789123 1.088478 1.779953 0.000000 2.912888 3.028767 4.048159 2.095139 3.084163 4.075288 5.516855 1.091520 1.783484 1.780033 0.000000 3.648531 4.271476 2.329363 4.462725 4.075382 2.801110 1.209794 5.904019 6.336601 6.388797 6.323362 0.000000 3.346747 3.494683 2.635626 4.484877 4.652106 3.700287 1.597455 5.751237 5.788855 6.453849 6.249055 2.286080 0.000000 4.137331 4.120329 3.635791 5.244133 5.500831 4.652888 2.753345 6.392737 6.250114 7.106871 6.952720 3.334556 1.156082 0.000000 3.312257 3.424362 2.635223 4.477948 4.678369 3.738347 1.597396 5.722036 6.099206 6.496362 5.800646 2.288937 2.590631 3.603338 0.000000 4.088640 4.015481 3.635675 5.234189 5.540384 4.706564 2.753270 6.347261 6.742482 7.174296 6.242346 3.338877 3.601761 4.493850 1.156026 0.000000 1.8167512 0.6733575 0.6019906 1 -492.216015668 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= 1.78D-14 1.96D-09 XBig12= 4.65D+01 1.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.78D-14 1.96D-09 XBig12= 9.87D+00 4.96D-01. 48 vectors produced by pass 2 Test12= 1.78D-14 1.96D-09 XBig12= 4.90D-01 7.23D-02. 48 vectors produced by pass 3 Test12= 1.78D-14 1.96D-09 XBig12= 9.83D-03 9.67D-03. 48 vectors produced by pass 4 Test12= 1.78D-14 1.96D-09 XBig12= 1.10D-04 1.01D-03. 48 vectors produced by pass 5 Test12= 1.78D-14 1.96D-09 XBig12= 8.62D-07 8.70D-05. 48 vectors produced by pass 6 Test12= 1.78D-14 1.96D-09 XBig12= 6.72D-09 7.75D-06. 27 vectors produced by pass 7 Test12= 1.78D-14 1.96D-09 XBig12= 4.78D-11 7.17D-07. 3 vectors produced by pass 8 Test12= 1.78D-14 1.96D-09 XBig12= 3.38D-13 7.73D-08. 3 vectors produced by pass 9 Test12= 1.78D-14 1.96D-09 XBig12= 2.69D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 369 with 51 vectors. Isotropic polarizability for W= 0.000000 116.14 Bohr**3. 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0.00014 -0.00074 0.00031 -0.00025 0.00134 -0.00256 0.00004 -0.01201 0.00279 0.00381 -0.00035 0.00013 0.00048 -0.00318 0.00217 -0.00040 -0.00006 0.00176 -0.00038 -0.00040 0.00012 -0.00017 -0.00035 0.00036 -0.00057 0.00189 0.00002 0.00046 -0.00009 -0.00057 0.00013 -0.00041 0.00012 0.00015 0.00008 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 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10436 0.88464 0.20159 0.24470 0.19746 0.75412 0.47415 0.53513 0.47467 0.46225 0.21617 0.19634 0.27010 0.36782 0.02403 0.13076 0.03554 0.01101 0.01202 0.01647 0.01570 0.01947 0.26960 0.48747 0.03113 -0.05622 0.00917 0.00819 0.00846 1.10454 0.88469 0.20170 0.23288 0.19038 0.76290 0.48306 0.53014 0.46666 0.48439 0.24110 0.18816 0.28182 -0.20312 0.06881 -0.08661 0.05545 0.01256 0.01283 0.01412 0.02198 0.01628 1.09537 0.89600 0.26812 0.24741 0.27588 0.86736 0.61343 0.57930 0.62749 0.60225 0.38031 0.28246 0.43521 -0.26759 -0.08126 -0.08663 -0.08015 0.00994 0.00573 0.01081 0.01308 0.01317 1.09592 0.89548 0.27082 0.20712 0.25690 0.93096 0.60919 0.50257 0.58337 0.79540 0.36547 0.11759 0.38753 -0.07145 0.04881 0.05538 0.04250 0.00744 0.00699 0.01615 0.00954 0.01871 1.09581 0.89552 0.23320 0.28676 0.22756 0.91316 0.54172 0.63842 0.53032 0.79127 0.31044 0.33656 0.35622 -0.03277 -0.00710 0.03505 -0.01963 0.00788 0.00538 0.01044 0.01140 0.01207 1.13171 0.85533 0.15851 0.19022 0.15297 0.60568 0.38724 0.43607 0.37930 0.02569 0.05273 0.18802 0.04521 0.02730 -0.00155 0.05784 0.00097 0.03391 0.02020 0.01628 0.02524 0.01839 1.10432 0.88498 0.22579 0.18575 0.22831 0.73877 0.53655 0.46454 0.54133 0.47919 0.32210 0.15639 0.33791 0.11907 0.00446 -0.00132 0.01620 0.00822 0.01087 0.01312 0.01223 0.01529 0.27168 0.48042 0.04780 -0.00643 0.00952 0.00619 0.00612 0.27051 0.46978 0.04083 0.00783 0.00917 0.00322 0.00953 0.27174 0.47996 0.04153 -0.00918 0.00641 0.00500 0.01031 0.25916 0.53071 0.22669 -0.07747 0.00253 0.00778 0.00211 1.10493 0.88362 0.27880 0.16522 0.17865 0.80855 0.49144 0.39840 0.41010 0.51561 0.11978 0.28864 0.27924 -0.01246 0.02404 0.02996 0.04590 0.00829 0.01715 0.00246 0.01014 0.02143 1.09590 0.89509 0.30577 0.21628 0.22416 0.92464 0.62648 0.49203 0.50286 0.90721 0.33091 0.39807 0.38866 0.07043 0.00893 0.00360 0.00219 0.00432 0.00966 0.00123 0.00802 0.00916 1.10493 0.88362 0.16510 0.16622 0.29141 0.80858 0.39879 0.39929 0.50190 0.51628 0.29653 0.28636 0.10395 -0.01122 0.04954 0.03014 0.02416 0.01309 0.02207 0.02307 0.00076 0.00047 1.09590 0.89509 0.21313 0.21698 0.31613 0.92462 0.48626 0.49301 0.64210 0.90721 0.39574 0.39748 0.32415 0.07067 -0.00001 0.00339 0.00966 0.01157 0.01019 0.01020 0.00021 0.00022 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 C H H H H C N C N -0.648489 0.242202 0.035264 0.292319 -0.152383 -0.179672 0.192716 -0.404053 0.184701 0.189136 0.194221 0.048494 -0.069905 -0.425593 -0.075061 -0.423896 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 13 14 15 16 C C N N N B C C N C N -0.406286 0.035264 0.292319 -0.152383 -0.179672 0.241210 0.164005 -0.069905 -0.425593 -0.075061 -0.423896 -1.00000 118.083 -7.788 116.402 9.717 -4.416 113.938 113.297 1.283 110.554 7.276 2.330 110.748 0.0004 0.0006 0.0006 12.2205 17.2086 25.1866 43.3827 72.2826 91.6213 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 36.6290 72.1337 90.4262 100.4441 123.7114 189.4513 262.5069 318.2350 361.0402 400.0108 409.2002 475.8510 528.8082 671.5736 679.1915 740.2693 751.3339 811.9568 824.5101 860.8140 1017.9645 1056.0327 1075.8763 1077.3777 1088.5204 1152.0402 1158.2521 1291.2613 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