Gaussian 16 GINC-IRENE3272 ZOUBRITL NO2_H-H- ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 132.8727 -1 1 AuxInfo=1/0/N:8,1,3,14,6,5,4,15,16,17/E:(9,10)/CRV:2.3,3.3,4.3,5.4,6.2,9.1,10.1/rA:17nC3HC3NN2B4HCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.9403,1.7472,.8964;3.4878,2.4483,1.508;3.0252,.384,.7876;1.9391,2.1868,.0287;2.05,-.0208,-.1409;4.0198,-.6294,1.5491;4.6924,-1.2706,.7337;1.5232,3.5454,-.2105;2.3885,4.2078,-.1452;1.101,3.6207,-1.2143;.773,3.8788,.5155;3.3796,-1.4335,2.2379;4.7832,.0127,2.2827;1.4456,1.065,-.5488;.3962,1.1371,-1.5757;-.0181,2.217,-1.8929;-.0037,.1131,-2.0552; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NO2_H-H-.log nprocshared=64 mem=60GB chk=NO2_H-H-.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=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=5,18=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=5,18=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 NO2_H-H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 15 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 1.0796 1.3702 1.3958 1.406 1.6113 1.4409 1.3548 1.3079 1.2362 1.2372 1.2382 1.0917 1.0916 1.0958 1.47 1.1993 1.1993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 14 16 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 17 131.2767 120.7588 107.9634 107.2112 128.7895 123.9988 127.3859 105.3966 127.2163 106.7024 110.5039 110.6379 109.5391 108.1572 108.9248 109.0364 109.4759 109.2288 111.9913 108.6407 108.5692 108.8731 112.7147 121.148 126.044 118.3934 118.3927 123.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 4 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 4 4 5 5 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 17 16 17 178.6375 -1.092 -0.9725 179.298 1.8221 -178.5641 -178.519 1.0948 0.4677 -179.7866 -121.6107 118.6297 -1.6018 58.7009 -61.0587 178.7099 34.5446 153.3878 -85.9263 -144.9879 -26.1447 94.5412 -0.8353 -177.5268 178.7794 2.0879 0.2425 176.7403 -0.08 179.9199 -176.3049 3.695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00233 0.00330 0.00618 0.01316 0.01904 0.02082 0.04304 0.04862 0.07032 0.07240 0.07598 0.07855 0.12628 0.15421 0.15782 0.16000 0.16012 0.16070 0.16126 0.16440 0.21649 0.22104 0.22138 0.22263 0.23041 0.23950 0.24656 0.25351 0.26643 0.28488 0.34294 0.34620 0.35117 0.36037 0.38492 0.40077 0.42107 0.44123 0.47725 0.50016 0.60620 0.73265 0.95638 1.04218 -4.19270215e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.04016 2.62985 2.57748 2.59599 3.04337 2.74865 2.58126 2.48230 2.32557 2.32675 2.33313 2.05877 2.05798 2.05764 2.68945 2.33155 2.30141 2.27229 2.10333 1.90757 1.86323 2.22764 2.19231 2.17835 1.81571 2.28910 1.86067 1.91983 1.92054 1.89964 1.90289 1.90907 1.91182 1.87375 1.93155 1.93249 1.91384 1.91524 1.89695 1.97760 2.14462 2.16095 2.05758 2.07094 2.15466 -3.14036 -0.00238 0.00042 3.13839 0.00647 3.14051 -3.13439 -0.00035 -0.00030 -3.13837 -2.12494 2.06149 -0.03363 1.01238 -1.08437 3.10370 -0.01194 2.07620 -2.10232 3.13939 -1.05565 1.04901 0.00017 -3.13478 3.13352 -0.00142 0.00009 3.13496 -0.01071 3.12973 3.13823 -0.00451 -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 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00003 -0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00008 -0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00000 0.00003 -0.00000 0.00002 -0.00004 0.00000 0.00003 0.00002 -0.00005 0.00001 -0.00005 0.00003 0.00004 0.00011 -0.00001 0.00006 -0.00019 -0.00001 -0.00015 0.00003 -0.00002 -0.00009 0.00001 -0.00004 0.00003 0.00010 0.00004 0.00011 0.00070 0.00073 0.00075 0.00047 0.00051 0.00053 -0.00005 0.00003 0.00015 0.00022 0.00004 -0.00003 0.00003 0.00004 0.00012 0.00012 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00003 -0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00004 0.00005 -0.00001 0.00004 -0.00004 0.00000 -0.00007 0.00002 -0.00005 -0.00006 -0.00001 -0.00007 -0.00003 0.00000 0.00007 -0.00003 -0.00001 -0.00004 -0.00011 -0.00009 -0.00012 0.00002 0.00005 0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00007 0.00008 -0.00002 -0.00002 0.00008 0.00006 0.00006 -0.00004 -0.00005 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00005 0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00004 0.00004 0.00001 0.00001 -0.00024 -0.00002 -0.00022 0.00000 -0.00002 -0.00002 -0.00002 -0.00005 -0.00001 -0.00002 -0.00005 -0.00001 0.00072 0.00078 0.00079 0.00044 0.00050 0.00050 -0.00002 -0.00003 0.00022 0.00020 0.00002 0.00004 0.00009 0.00009 0.00007 0.00007 2.04016 2.62984 2.57750 2.59601 3.04337 2.74865 2.58124 2.48226 2.32556 2.32675 2.33313 2.05877 2.05796 2.05766 2.68947 2.33154 2.30143 2.27228 2.10334 1.90757 1.86323 2.22759 2.19237 2.17832 1.81569 2.28914 1.86066 1.91985 1.92054 1.89959 1.90291 1.90909 1.91181 1.87374 1.93155 1.93249 1.91390 1.91519 1.89695 1.97763 2.14459 2.16095 2.05759 2.07094 2.15466 -3.14032 -0.00234 0.00043 3.13840 0.00623 3.14049 -3.13461 -0.00035 -0.00033 -3.13839 -2.12496 2.06143 -0.03364 1.01237 -1.08442 3.10369 -0.01122 2.07698 -2.10153 3.13983 -1.05516 1.04951 0.00015 -3.13481 3.13375 -0.00122 0.00011 3.13500 -0.01062 3.12983 3.13830 -0.00444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001401 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.385713e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 15 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 1.0796 1.3917 1.3639 1.3737 1.6105 1.4545 1.3659 1.3136 1.2306 1.2313 1.2346 1.0895 1.089 1.0889 1.4232 1.2338 1.2179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 14 16 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 17 130.1924 120.512 109.2956 106.7552 127.6343 125.6102 124.81 104.0325 131.1558 106.6086 109.9981 110.0391 108.8411 109.0276 109.3818 109.5392 107.3579 110.6695 110.7236 109.6552 109.7353 108.6871 113.3081 122.8774 123.8133 117.8907 118.6563 123.453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 4 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 4 4 5 5 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 17 16 -179.9292 -0.1366 0.024 179.8166 0.3709 179.9381 -179.5875 -0.0203 -0.0174 -179.8154 -121.7504 118.1144 -1.9267 58.0053 -62.1299 177.829 -0.6839 118.9578 -120.454 179.8737 -60.4846 60.1037 0.0096 -179.6095 179.5377 -0.0815 0.005 179.62 -0.6138 179.3204 179.8072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 No pseudopotential on this center. 7 1 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.8727 AuxInfo=1/0/N:8,1,3,14,6,5,4,15,16,17/E:(9,10)/CRV:2.3,3.3,4.3,5.4,6.2,9.1,10.1/rA:17nC3HC3NN2B4HCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.9403,1.7472,.8964;3.4878,2.4483,1.508;3.0252,.384,.7876;1.9391,2.1868,.0287;2.05,-.0208,-.1409;4.0198,-.6294,1.5491;4.6923,-1.2705,.7337;1.5232,3.5454,-.2105;2.3885,4.2078,-.1452;1.101,3.6207,-1.2143;.773,3.8788,.5155;3.3797,-1.4335,2.2379;4.7832,.0127,2.2827;1.4456,1.065,-.5488;.3962,1.1371,-1.5757;-.0181,2.2169,-1.8929;-.0037,.1131,-2.0552; 0.000000 1.079561 0.000000 1.370161 2.234816 0.000000 1.395832 2.157573 2.237267 0.000000 2.234815 3.298909 1.406047 2.216859 0.000000 2.690662 3.123610 1.611282 3.817290 2.665870 0.000000 3.493258 3.984978 2.349421 4.475519 3.051051 1.236193 0.000000 2.543023 2.831372 3.639620 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 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 16 O 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 17 O 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 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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 O 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|17 O 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 1.10446 0.88459 0.19503 0.24447 0.19517 0.76111 0.46492 0.53538 0.46878 0.46150 0.22765 0.21032 0.28126 -0.12376 0.02458 0.03884 0.02153 0.01075 0.01206 0.01767 0.01549 0.01916 0.27137 0.48610 0.04853 -0.05681 0.00864 0.00781 0.00887 1.10471 0.88460 0.19579 0.23187 0.18183 0.77339 0.47447 0.53047 0.44913 0.50709 0.22403 0.15554 0.24476 0.10121 -0.04750 -0.01781 -0.02906 0.01461 0.01502 0.01515 0.02343 0.01608 1.09530 0.89603 0.27227 0.24910 0.27650 0.85125 0.61984 0.57989 0.62742 0.62910 0.42146 0.29640 0.45349 -0.19809 -0.05883 -0.02477 -0.05564 0.00826 0.00361 0.00921 0.00925 0.01012 1.09567 0.89555 0.23138 0.30069 0.23019 0.89099 0.53773 0.65477 0.53473 0.80841 0.32178 0.36522 0.35902 -0.05436 -0.04374 -0.02146 -0.03459 0.00646 0.00363 0.00942 0.00777 0.01112 1.13174 0.85540 0.16582 0.16803 0.16785 0.58814 0.36942 0.37439 0.37333 0.31263 0.19158 0.20365 0.21526 0.05686 0.00361 0.02196 0.00831 0.00339 0.01706 0.01802 0.00335 0.01940 0.25726 0.54424 0.31431 0.01773 0.00384 0.00406 0.00432 1.10435 0.88494 0.23003 0.17599 0.23140 0.73997 0.54329 0.44589 0.54599 0.46883 0.32965 0.14864 0.33961 0.12651 0.01613 -0.00218 0.01892 0.01289 0.00670 0.01242 0.01716 0.01240 0.27264 0.48362 0.05812 0.01888 0.00792 0.00612 0.00784 0.27225 0.47481 0.03494 -0.01622 0.00498 0.00370 0.01316 0.27225 0.47450 0.03582 -0.01547 0.01318 0.00326 0.00544 0.25708 0.54423 0.31440 0.01704 0.00345 0.00445 0.00430 0.25810 0.54649 0.34937 -0.00838 0.00443 0.00347 0.00403 1.10432 0.88498 0.20939 0.22077 0.20994 0.75619 0.50736 0.49756 0.51421 0.29564 0.11625 0.04341 0.18121 0.22462 0.03199 0.06296 0.04780 0.01679 0.02302 0.02991 0.03595 0.02935 1.09574 0.89574 0.24981 0.25463 0.24495 0.90907 0.58801 0.58987 0.57889 0.52176 0.33228 0.13481 0.34565 0.17349 0.05689 0.13356 0.03766 0.01881 0.01144 0.03572 0.03938 0.03683 1.08465 0.90857 0.33407 0.28178 0.33553 1.02380 0.69756 0.61220 0.69902 0.92127 0.51693 0.30996 0.53993 -0.19159 0.01924 -0.03120 0.01916 0.00251 0.00107 0.00446 0.00496 0.00568 1.08466 0.90855 0.33972 0.28917 0.32103 1.02808 0.70883 0.62511 0.67531 0.91898 0.51025 0.31175 0.48379 -0.20697 0.01653 -0.01613 0.01871 0.00272 0.00115 0.00581 0.00507 0.00519 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B H C H H H H H C N O O -0.070972 0.225491 -0.048818 0.028834 -0.110362 -0.269214 -0.145762 -0.409530 0.144847 0.212394 0.211014 -0.144951 -0.157497 -0.043616 -0.284975 -0.099585 -0.037300 -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 -0.324132 -0.295840 -0.291814 -0.278141 -0.236707 0.021453 0.073029 0.096784 0.105257 0.108504 1.382969 1.121332 1.649130 0.761206 1.194537 2.353959 0.127792 0.127003 0.223857 0.145350 4.943673086277D+02 -13.1800 5.9106 -1.7337 14.5483 -124.3124 -58.4046 -81.5856 21.8117 -24.9225 8.1124 -36.2116 29.6963 6.5153 21.8117 -24.9225 8.1124 -637.9504 -157.4314 12.9995 -106.0511 -0.1663 -88.1309 -160.3492 -63.5317 15.6576 15.0328 -3513.9719 -1068.2138 -717.2125 2.5147 -695.0691 -117.3329 156.2499 -388.0547 147.4325 -572.9858 -672.0698 -328.8866 115.2415 -103.1015 -33.6036 0 -496.1467324 7.08E-9 1.772E-5 -26.9224068,22.078464,4.8439427,16.2164425,-18.5292534,6.0313772 C01 [X(C4H7B1N3O2)] -1.9962393 4.624487 -1.2823674 -0.000003890 0.000003050 0.000017740 -0.000024781 0.000000031 0.000026569 -0.000003827 -0.000003771 0.000007589 -0.000018671 -0.000007662 -0.000010585 0.000007565 0.000016004 -0.000021872 0.000004315 0.000004156 0.000010835 0.000012682 0.000017254 0.000013765 -0.000005523 0.000003132 0.000001070 -0.000030296 -0.000003988 0.000025596 -0.000005483 0.000002331 0.000013708 -0.000023234 -0.000011244 0.000000225 -0.000006465 -0.000006338 -0.000005334 -0.000018904 0.000007415 0.000024676 0.000023259 -0.000018123 -0.000015426 0.000045719 0.000006341 -0.000006226 0.000017242 0.000009868 -0.000031330 0.000030293 -0.000018458 -0.000051000 132.8727 AuxInfo=1/0/N:8,1,3,14,6,5,4,15,16,17/E:(9,10)/CRV:2.3,3.3,4.3,5.4,6.2,9.1,10.1/rA:17nC3HC3NN2B4HCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.9322,1.7512,.8083;3.5235,2.4503,1.3803;3.0011,.363,.7386;1.9337,2.1945,-.0083;2.0236,-.0384,-.1391;4.0196,-.6114,1.5176;4.6639,-1.2796,.7096;1.5749,3.5912,-.1982;2.2354,4.1852,.4325;1.703,3.8828,-1.2396;.5388,3.7652,.0879;3.394,-1.3706,2.258;4.7936,.0763,2.1901;1.4214,1.0524,-.555;.3471,1.0572,-1.4885;-.1413,2.1463,-1.8008;-.0413,-.0062,-1.9374; Gaussian 16 GINC-IRENE3272 ZOUBRITL NO2_H-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 0 0 0 132.8727 AuxInfo=1/0/N:8,1,3,14,6,5,4,15,16,17/E:(9,10)/CRV:2.3,3.3,4.3,5.4,6.2,9.1,10.1/rA:17nC3HC3NN2B4HCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.9322,1.7512,.8083;3.5235,2.4503,1.3803;3.0011,.363,.7386;1.9337,2.1945,-.0083;2.0236,-.0384,-.1391;4.0196,-.6114,1.5176;4.6639,-1.2796,.7096;1.5749,3.5912,-.1982;2.2354,4.1852,.4325;1.703,3.8828,-1.2396;.5388,3.7652,.0879;3.394,-1.3706,2.258;4.7936,.0763,2.1901;1.4214,1.0524,-.5551;.3471,1.0572,-1.4885;-.1413,2.1463,-1.8008;-.0413,-.0062,-1.9374; NO2_H-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 R17 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 15 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 1.0796 1.3917 1.3639 1.3737 1.6105 1.4545 1.3659 1.3136 1.2306 1.2313 1.2346 1.0895 1.089 1.0889 1.4232 1.2338 1.2179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 14 16 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 17 130.1924 120.512 109.2956 106.7552 127.6343 125.6102 124.81 104.0325 131.1558 106.6086 109.9981 110.0391 108.8411 109.0276 109.3818 109.5392 107.3579 110.6695 110.7236 109.6552 109.7353 108.6871 113.3081 122.8774 123.8133 117.8907 118.6563 123.453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 4 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 4 4 5 5 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 17 16 17 -179.9292 -0.1366 0.024 179.8166 0.3709 179.9381 -179.5875 -0.0203 -0.0174 -179.8154 -121.7504 118.1144 -1.9267 58.0053 -62.1299 177.829 -0.6839 118.9578 -120.454 179.8737 -60.4846 60.1037 0.0096 -179.6095 179.5377 -0.0815 0.005 179.62 -0.6138 179.3204 179.8072 -0.2586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00076 0.00350 0.00596 0.01085 0.01333 0.01697 0.04031 0.04573 0.04651 0.04982 0.05813 0.06074 0.08501 0.10521 0.10626 0.11491 0.11867 0.13260 0.13636 0.16404 0.17661 0.18637 0.18689 0.18961 0.19254 0.20008 0.20945 0.22491 0.24724 0.28828 0.33603 0.34359 0.34619 0.35253 0.36559 0.37045 0.37479 0.41364 0.43027 0.45349 0.53355 0.56959 0.58044 0.78436 Angle between quadratic step and forces= 82.45 degrees. 1 2 0.00069800 0.00000055 0.00000053 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.04016 2.62985 2.57748 2.59599 3.04337 2.74865 2.58126 2.48230 2.32557 2.32675 2.33313 2.05877 2.05798 2.05764 2.68945 2.33155 2.30141 2.27229 2.10333 1.90757 1.86323 2.22764 2.19231 2.17835 1.81571 2.28910 1.86067 1.91983 1.92054 1.89964 1.90289 1.90907 1.91182 1.87375 1.93155 1.93249 1.91384 1.91524 1.89695 1.97760 2.14462 2.16095 2.05758 2.07094 2.15466 -3.14036 -0.00238 0.00042 3.13839 0.00647 3.14051 -3.13439 -0.00035 -0.00030 -3.13837 -2.12494 2.06149 -0.03363 1.01238 -1.08437 3.10370 -0.01194 2.07620 -2.10232 3.13939 -1.05565 1.04901 0.00017 -3.13478 3.13352 -0.00142 0.00009 3.13496 -0.01071 3.12973 3.13823 -0.00451 -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 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00005 0.00005 -0.00004 0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00000 -0.00010 0.00011 -0.00002 -0.00000 0.00003 -0.00000 0.00002 0.00000 -0.00007 0.00001 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00013 -0.00010 0.00001 0.00001 -0.00007 0.00006 -0.00000 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00055 -0.00001 -0.00053 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00005 -0.00000 0.00193 0.00207 0.00207 0.00122 0.00137 0.00136 -0.00003 -0.00003 0.00056 0.00057 0.00004 0.00003 0.00024 0.00023 0.00025 0.00023 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00005 0.00005 -0.00004 0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00000 -0.00010 0.00011 -0.00002 -0.00000 0.00003 -0.00000 0.00002 0.00000 -0.00007 0.00001 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00013 -0.00010 0.00001 0.00001 -0.00007 0.00006 -0.00000 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00055 -0.00001 -0.00053 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00005 -0.00000 0.00193 0.00207 0.00207 0.00122 0.00137 0.00136 -0.00003 -0.00003 0.00056 0.00057 0.00004 0.00003 0.00024 0.00023 0.00025 0.00023 2.04016 2.62986 2.57749 2.59600 3.04338 2.74866 2.58125 2.48227 2.32556 2.32675 2.33313 2.05877 2.05793 2.05769 2.68941 2.33158 2.30145 2.27226 2.10336 1.90756 1.86323 2.22753 2.19242 2.17832 1.81571 2.28913 1.86067 1.91985 1.92055 1.89957 1.90290 1.90911 1.91182 1.87373 1.93154 1.93248 1.91397 1.91514 1.89695 1.97761 2.14454 2.16101 2.05758 2.07097 2.15464 -3.14033 -0.00238 0.00042 3.13837 0.00592 3.14051 -3.13493 -0.00034 -0.00033 -3.13837 -2.12493 2.06147 -0.03360 1.01237 -1.08442 3.10370 -0.01000 2.07828 -2.10025 3.14061 -1.05429 1.05037 0.00013 -3.13480 3.13409 -0.00085 0.00013 3.13499 -0.01047 3.12996 3.13848 -0.00428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003611 0.000698 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.351529e-08 0.000000 1.079606 0.000000 1.391659 2.245326 0.000000 1.363943 2.126298 2.247557 0.000000 2.219490 3.279082 1.373738 2.238565 0.000000 2.695824 3.104670 1.610484 3.814754 2.656541 0.000000 3.492011 3.957564 2.337461 4.476425 3.038407 1.230640 0.000000 2.498201 2.755102 3.651436 1.454523 3.657749 5.155832 5.838718 0.000000 2.559451 2.359492 3.910081 2.061086 4.267364 5.231409 5.986456 1.089457 0.000000 3.201376 3.497214 4.241177 2.102353 4.085355 5.759094 6.262336 1.089038 1.780751 0.000000 3.209918 3.508271 4.249849 2.102881 4.089452 5.771880 6.546182 1.088855 1.781478 1.769597 0.000000 3.472887 3.922605 2.338507 4.469771 3.065827 1.231263 2.004618 5.827715 5.961673 6.533917 6.264060 0.000000 2.860004 2.811560 2.324275 4.183170 3.621026 1.234638 2.011781 5.330954 5.149396 5.983724 6.010903 2.014244 0.000000 2.151657 3.180980 2.155041 1.365943 1.313574 3.716810 4.189386 2.568363 3.384101 2.925631 2.924311 4.204235 4.456520 0.000000 3.527016 4.501171 3.533489 2.449873 2.414881 5.030705 5.378337 3.097369 4.128008 3.144013 3.139268 5.405017 5.853712 1.423198 0.000000 4.050929 4.862386 4.416260 2.742460 3.495828 5.994144 6.413144 2.757059 3.846238 2.594601 2.578826 6.429709 6.675767 2.278285 1.233803 0.000000 4.412390 5.454314 4.068584 3.530617 2.738312 5.365998 5.546744 4.310265 5.326134 4.319060 4.319922 5.591438 6.357633 2.273991 1.217855 2.159179 0.000000 2.3803659 1.1024275 0.7616617 1 -496.146732406 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 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=1399445584. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.59D-14 1.85D-09 XBig12= 6.19D+01 4.84D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.59D-14 1.85D-09 XBig12= 2.09D+01 1.45D+00. 51 vectors produced by pass 2 Test12= 1.59D-14 1.85D-09 XBig12= 5.24D-01 9.92D-02. 51 vectors produced by pass 3 Test12= 1.59D-14 1.85D-09 XBig12= 6.32D-03 1.12D-02. 51 vectors produced by pass 4 Test12= 1.59D-14 1.85D-09 XBig12= 6.51D-05 1.05D-03. 51 vectors produced by pass 5 Test12= 1.59D-14 1.85D-09 XBig12= 4.59D-07 8.39D-05. 51 vectors produced by pass 6 Test12= 1.59D-14 1.85D-09 XBig12= 3.41D-09 8.36D-06. 29 vectors produced by pass 7 Test12= 1.59D-14 1.85D-09 XBig12= 2.35D-11 5.96D-07. 3 vectors produced by pass 8 Test12= 1.59D-14 1.85D-09 XBig12= 1.54D-13 5.14D-08. 3 vectors produced by pass 9 Test12= 1.59D-14 1.85D-09 XBig12= 9.28D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 392 with 54 vectors. Isotropic polarizability for W= 0.000000 130.37 Bohr**3. 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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 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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 O 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|17 O 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 1.10446 0.88459 0.19503 0.24447 0.19517 0.76111 0.46492 0.53538 0.46878 0.46150 0.22765 0.21032 0.28126 -0.12376 0.02458 0.03884 0.02153 0.01075 0.01206 0.01767 0.01549 0.01916 0.27137 0.48610 0.04853 -0.05681 0.00864 0.00781 0.00887 1.10471 0.88460 0.19579 0.23187 0.18183 0.77339 0.47447 0.53047 0.44913 0.50709 0.22403 0.15554 0.24476 0.10121 -0.04750 -0.01781 -0.02906 0.01461 0.01502 0.01515 0.02343 0.01608 1.09530 0.89603 0.27227 0.24910 0.27650 0.85125 0.61984 0.57989 0.62742 0.62910 0.42146 0.29640 0.45349 -0.19809 -0.05883 -0.02477 -0.05564 0.00826 0.00361 0.00921 0.00925 0.01012 1.09567 0.89555 0.23138 0.30069 0.23019 0.89099 0.53773 0.65477 0.53473 0.80841 0.32178 0.36522 0.35902 -0.05436 -0.04374 -0.02146 -0.03459 0.00646 0.00363 0.00942 0.00777 0.01112 1.13174 0.85540 0.16582 0.16803 0.16785 0.58814 0.36942 0.37439 0.37333 0.31263 0.19158 0.20365 0.21526 0.05686 0.00361 0.02196 0.00831 0.00339 0.01706 0.01802 0.00335 0.01940 0.25726 0.54424 0.31431 0.01773 0.00384 0.00406 0.00432 1.10435 0.88494 0.23003 0.17599 0.23140 0.73997 0.54329 0.44589 0.54599 0.46883 0.32965 0.14864 0.33961 0.12651 0.01613 -0.00218 0.01892 0.01289 0.00670 0.01242 0.01716 0.01240 0.27264 0.48362 0.05812 0.01888 0.00792 0.00612 0.00784 0.27225 0.47481 0.03494 -0.01622 0.00498 0.00370 0.01316 0.27225 0.47450 0.03582 -0.01547 0.01318 0.00326 0.00544 0.25708 0.54423 0.31440 0.01704 0.00345 0.00445 0.00430 0.25810 0.54649 0.34937 -0.00838 0.00443 0.00347 0.00403 1.10432 0.88498 0.20939 0.22077 0.20994 0.75619 0.50736 0.49756 0.51421 0.29564 0.11625 0.04341 0.18121 0.22462 0.03199 0.06296 0.04780 0.01679 0.02302 0.02991 0.03595 0.02935 1.09574 0.89574 0.24981 0.25463 0.24495 0.90907 0.58801 0.58987 0.57889 0.52176 0.33228 0.13481 0.34565 0.17349 0.05689 0.13356 0.03766 0.01881 0.01144 0.03572 0.03938 0.03683 1.08465 0.90857 0.33407 0.28178 0.33553 1.02380 0.69756 0.61220 0.69902 0.92127 0.51693 0.30996 0.53993 -0.19159 0.01924 -0.03120 0.01916 0.00251 0.00107 0.00446 0.00496 0.00568 1.08466 0.90855 0.33972 0.28917 0.32103 1.02808 0.70883 0.62511 0.67531 0.91898 0.51025 0.31175 0.48379 -0.20697 0.01653 -0.01613 0.01871 0.00272 0.00115 0.00581 0.00507 0.00519 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B H C H H H H H C N O O -0.070972 0.225491 -0.048818 0.028835 -0.110362 -0.269214 -0.145762 -0.409530 0.144847 0.212394 0.211014 -0.144951 -0.157497 -0.043616 -0.284975 -0.099585 -0.037300 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 14 15 16 17 C C N N B C C N O O 0.154519 -0.048818 0.028835 -0.110362 -0.717423 0.158726 -0.043616 -0.284975 -0.099585 -0.037300 -1.00000 135.423 -7.693 135.517 49.257 -1.210 120.176 117.950 -1.303 133.430 35.944 4.376 107.795 -34.5034 -27.7753 -0.0005 0.0007 0.0008 13.7060 58.5081 85.8151 97.6219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.0639 83.3956 97.2223 137.3092 178.2261 184.0961 273.9359 297.8059 382.9911 433.9472 567.9732 585.4404 620.0315 655.6888 746.2412 756.1072 783.3588 859.8886 887.7687 910.2880 990.9838 1053.5531 1148.5364 1149.7508 1158.4536 1176.6237 1185.5595 1205.9750 1250.6012 1396.7983 1406.3518 1427.1874 1462.3277 1478.3109 1507.8884 1525.0807 1557.9571 1602.1342 2303.8367 2314.4954 2347.2525 3077.0846 3162.2437 3169.5026 3259.1809 6.8203 1.0509 1.1936 2.8182 3.2541 3.5694 3.6794 4.1829 4.2654 7.7278 4.3010 4.4242 3.9985 4.0821 7.6518 6.0045 1.4269 1.6017 6.9509 1.8347 5.6368 1.9269 1.3083 1.2296 1.1397 1.0774 1.6399 2.6683 6.2623 9.4973 3.8730 9.6438 1.3140 1.0401 1.1881 7.3524 5.0582 10.2310 1.0736 1.0847 1.0860 1.0321 1.1060 1.1060 1.0980 0.0113 0.0043 0.0066 0.0313 0.0609 0.0713 0.1627 0.2186 0.3686 0.8574 0.8175 0.8934 0.9057 1.0340 2.5106 2.0225 0.5159 0.6978 3.2277 0.8957 3.2615 1.2602 1.0168 0.9577 0.9012 0.8788 1.3581 2.2865 5.7706 10.9174 4.5133 11.5734 1.6555 1.3393 1.5917 10.0754 7.2336 15.4727 3.3573 3.4235 3.5255 5.7575 6.5163 6.5465 6.8721 7.4338 0.1935 0.2000 7.6055 11.6439 6.0581 3.3809 0.4394 0.6625 10.7581 4.8764 3.4984 10.6651 7.7387 0.1809 25.5172 40.0229 3.3118 51.3150 4.7237 28.7940 275.9244 2.4984 75.9341 28.8659 13.0523 123.8304 96.3769 390.5893 77.7281 40.1589 856.3245 34.1995 12.0204 11.4267 172.3750 218.2672 243.4925 435.2395 439.1427 432.9637 38.8949 12.2094 9.4930 1.9433 0.02 -0.00 -0.03 0.06 -0.00 -0.06 -0.02 -0.01 0.02 0.03 -0.00 -0.04 -0.01 -0.01 0.00 -0.08 0.00 0.11 0.06 0.07 0.17 0.14 0.01 -0.16 0.33 0.03 -0.38 -0.02 -0.15 -0.23 0.22 0.17 0.01 -0.15 -0.07 -0.03 -0.22 0.01 0.26 0.02 -0.00 -0.02 -0.02 0.00 0.02 -0.31 -0.03 0.35 0.22 0.03 -0.26 -0.00 0.00 0.01 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.39 -0.41 0.02 -0.00 0.00 0.00 -0.03 0.00 0.03 0.05 0.00 0.01 -0.02 0.00 -0.05 0.01 0.40 0.44 0.36 -0.01 -0.42 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.03 0.00 -0.03 -0.03 -0.00 0.04 -0.05 -0.00 0.06 -0.01 0.00 0.01 -0.04 -0.00 0.04 0.01 0.00 -0.01 0.03 -0.00 -0.04 0.05 0.07 -0.08 0.06 0.01 -0.06 -0.27 -0.03 0.31 0.62 0.07 0.02 -0.09 -0.02 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