Gaussian 16 GINC-IRENE3690 ZOUBRITL MeQHBCN2-H- ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 180.8742 -1 1 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,16,14,15,17,18/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.4,5.2,6.2,10.1,11.1,12.1,13.1/rA:18nC3HC3NN2N2B4CHHHHNO1O1NO1O1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s7;s16;s16;/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,-.4499;1.9715,.0835,.0037;3.9523,-.643,1.5766;1.5798,3.5544,-.2227;2.4192,4.1536,-.578;.8236,3.4888,-1.0028;1.1475,4.0194,.6652;3.5953,-1.7727,1.3318;3.9095,-.4328,3.1419;4.7148,.3028,3.6408;3.0734,-1.0166,3.7731;5.4478,-.4809,1.0933;5.9737,.5901,1.2153;6.0016,-1.4348,.6224; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBN2O4-H-.log nprocshared=64 mem=30GB chk=MeQHBN2O4-H-.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=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=10,18=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=10,18=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 R17 R18 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 16 16 2 3 4 6 7 5 8 6 12 13 16 9 10 11 14 15 17 18 1.078 1.3782 1.3492 1.3684 1.6095 1.3365 1.4466 1.3005 1.2098 1.58 1.58 1.0908 1.0885 1.0915 1.1993 1.1993 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 14 7 7 17 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 16 16 16 3 4 4 6 7 7 5 8 8 6 5 12 13 16 13 16 16 9 10 11 10 11 11 14 15 15 17 18 18 131.9876 122.2727 105.7396 106.2481 129.7638 123.9871 110.3276 128.9957 120.6578 107.5356 110.1491 110.626 110.5174 110.5396 108.4619 108.2541 108.3634 110.0826 107.6055 110.4931 109.5274 109.6228 109.4777 118.3934 118.3927 123.2139 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|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 D33 D34 D35 D36 D37 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 3 3 12 12 16 16 3 3 12 12 13 13 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 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 16 16 16 16 16 16 6 7 6 7 5 8 5 8 5 5 12 13 16 12 13 16 6 6 9 10 11 9 10 11 3 14 15 14 15 14 15 17 18 17 18 17 18 179.9667 -0.4005 -0.0728 179.5599 -179.952 -1.5501 0.0827 178.4846 0.0394 -179.6201 177.7597 57.6181 -62.3442 -2.6655 -122.8071 117.2306 -0.0597 -178.6159 53.9987 173.2999 -67.2241 -127.7434 -8.4422 111.0338 0.0111 -90.983 89.017 147.586 -32.4141 30.2784 -149.7216 56.6024 -123.3977 177.914 -2.0861 -64.6453 115.3546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00002034 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.03560 2.60285 2.54513 2.58588 2.99712 2.53056 2.73463 2.45206 2.26246 3.03123 3.03762 2.06072 2.05679 2.06249 2.32177 2.30969 2.31263 2.31609 2.29904 2.14254 1.84160 1.85929 2.27357 2.15029 1.92741 2.24971 2.10576 1.87692 1.91955 2.00280 1.89111 1.97019 1.91540 1.84950 1.82651 1.91967 1.87799 1.92806 1.91204 1.91438 1.91133 2.06551 2.09055 2.12522 2.09483 2.05994 2.12599 3.14006 -0.01086 -0.00531 3.12696 -3.14065 -0.02635 0.00429 3.11859 0.00466 -3.12844 2.91151 0.76447 -1.25002 -0.24076 -2.38780 1.88090 -0.00149 -3.11840 0.92845 3.01019 -1.18732 -2.24287 -0.16113 1.92454 -0.00203 -1.17236 1.90391 2.91174 -0.29517 0.93385 -2.27306 -0.35786 2.85715 1.84832 -1.21987 -2.41070 0.80430 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 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 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00002 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 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00002 0.00001 2.03560 2.60284 2.54514 2.58588 2.99714 2.53055 2.73463 2.45207 2.26247 3.03121 3.03763 2.06073 2.05679 2.06249 2.32179 2.30970 2.31261 2.31608 2.29904 2.14253 1.84160 1.85928 2.27356 2.15031 1.92741 2.24971 2.10575 1.87691 1.91956 2.00280 1.89110 1.97020 1.91541 1.84948 1.82652 1.91967 1.87799 1.92806 1.91204 1.91438 1.91133 2.06550 2.09056 2.12521 2.09485 2.05993 2.12598 3.14004 -0.01087 -0.00532 3.12695 -3.14064 -0.02635 0.00430 3.11859 0.00467 -3.12842 2.91151 0.76447 -1.25003 -0.24076 -2.38781 1.88089 -0.00149 -3.11839 0.92846 3.01020 -1.18731 -2.24288 -0.16114 1.92454 -0.00204 -1.17236 1.90391 2.91175 -0.29516 0.93387 -2.27305 -0.35784 2.85715 1.84833 -1.21987 -2.41068 0.80431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.000079 0.000020 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.267132e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 16 16 2 3 4 6 7 5 8 6 12 13 16 9 10 11 14 15 17 18 1.0772 1.3774 1.3468 1.3684 1.586 1.3391 1.4471 1.2976 1.1972 1.6041 1.6074 1.0905 1.0884 1.0914 1.2286 1.2222 1.2238 1.2256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 14 7 7 17 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 16 16 16 3 4 4 6 7 7 5 8 8 6 5 12 13 16 13 16 16 9 10 11 10 11 11 14 15 15 17 18 18 131.7252 122.7585 105.5159 106.5292 130.2659 123.2026 110.4323 128.8986 120.651 107.5395 109.9821 114.7522 108.3528 112.8836 109.7442 105.9684 104.6512 109.9889 107.601 110.4697 109.552 109.6857 109.5112 118.3449 119.7794 121.7659 120.025 118.0259 121.8102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D32 D33 D34 D35 D36 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 3 3 12 12 16 16 3 3 12 12 13 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 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 16 16 16 16 16 6 7 6 7 5 8 5 8 5 5 12 13 16 12 13 16 6 6 9 10 11 9 10 11 3 14 15 14 15 14 15 17 18 17 18 17 179.912 -0.6221 -0.3042 179.1617 -179.946 -1.5096 0.2459 178.6823 0.2668 -179.2461 166.8175 43.8008 -71.6206 -13.7944 -136.8111 107.7675 -0.0855 -178.671 53.1962 172.4711 -68.0285 -128.5071 -9.2322 110.2683 -0.1161 -67.1715 109.0861 166.8306 -16.9118 53.5055 -130.2369 -20.5037 163.7024 105.9007 -69.8933 -138.1231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.8742 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,16,14,15,17,18/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.4,5.2,6.2,10.1,11.1,12.1,13.1/rA:18nC3HC3NN2N2B4CHHHHNO1O1NO1O1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s7;s16;s16;/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;3.9095,-.4328,3.1419;4.7148,.3028,3.6408;3.0733,-1.0166,3.7731;5.4478,-.4809,1.0933;5.9737,.5901,1.2153;6.0016,-1.4348,.6224; 0.000000 1.077988 0.000000 1.378232 2.247083 0.000000 1.349175 2.129667 2.174539 0.000000 2.204365 3.223887 2.188546 1.336478 0.000000 2.197138 3.261101 1.368399 2.127145 1.300471 0.000000 2.706976 3.159081 1.609499 3.758125 3.729238 2.631607 0.000000 2.523716 2.843157 3.597210 1.446585 2.418766 3.500334 5.146315 0.000000 2.831186 2.863702 4.030857 2.089486 3.174293 4.135819 5.477272 1.090754 0.000000 3.350574 3.848435 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-0.00078 0.00722 -0.01643 0.00278 0.00543 0.00312 0.00312 0.00443 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N N B C H H H H N O O N O O -0.310227 0.224584 -0.617545 0.277499 -0.116398 -0.127848 0.362338 -0.396643 0.186810 0.193529 0.197261 0.055012 -0.258694 -0.133300 -0.038844 -0.427478 -0.045114 -0.024942 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.320409 -0.309646 -0.308775 -0.301690 -0.283392 0.063931 0.069829 0.071295 0.094145 0.099022 2.139984 2.382112 2.132911 2.451908 1.684174 2.419296 1.631973 0.889897 0.750107 0.144733 7.145330906528D+02 -21.2709 6.1387 -7.7133 23.4442 -189.9034 -66.0156 -114.1184 18.4525 -37.7112 8.1034 -66.5576 57.3302 9.2274 18.4525 -37.7112 8.1034 -1467.3096 -51.3987 -411.7805 -259.8985 37.9757 -273.0425 -419.2632 -19.1412 -100.3019 28.3552 -10853.5857 -969.0604 -2194.2529 351.8153 -2096.8417 76.8988 128.9371 -1709.3617 164.0367 -1367.1816 -2049.8268 -501.3028 161.4423 -432.4387 36.3131 0 -716.7773525 4.754E-9 1.322E-5 -49.4839685,42.6236116,6.8603569,13.7189627,-28.0373788,6.0246868 C01 [X(C3H5B1N5O4)] -1.6048492 3.3826824 -0.7329552 0.000006272 -0.000003003 0.000005010 0.000010907 0.000000979 -0.000014876 0.000011346 0.000002815 0.000016390 0.000002556 -0.000004495 -0.000002993 -0.000011523 -0.000000872 0.000001991 -0.000010104 0.000001099 0.000009688 -0.000020589 -0.000004895 0.000027093 0.000008611 0.000000416 -0.000010371 0.000012066 -0.000004279 -0.000020030 0.000004613 -0.000002324 -0.000007258 0.000015942 0.000010538 -0.000010191 -0.000014649 -0.000001372 0.000012502 -0.000009861 -0.000008877 -0.000002448 0.000027140 0.000022390 -0.000012745 0.000004402 0.000028529 0.000027183 0.000006530 -0.000011472 -0.000009362 -0.000038398 -0.000017504 0.000000728 -0.000005261 -0.000007673 -0.000010311 180.8742 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,16,14,15,17,18/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.4,5.2,6.2,10.1,11.1,12.1,13.1/rA:18nC3HC3NN2N2B4CHHHHNO1O1NO1O1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s7;s16;s16;/rC:2.9585,1.7914,.9747;3.497,2.4402,1.6451;3.0078,.4287,.7809;2.0384,2.2463,.1026;1.5238,1.2327,-.6052;2.0997,.1421,-.2019;3.903,-.6752,1.4849;1.5709,3.6006,-.1011;2.4181,4.2657,-.2715;.9274,3.5981,-.9789;1.0033,3.9429,.766;3.5549,-1.8036,1.2875;3.9202,-.3813,3.0617;4.4822,.6364,3.4593;3.3232,-1.1265,3.8246;5.4464,-.6045,1.0412;5.759,-.0438,-.0007;6.2716,-1.1911,1.732; Gaussian 16 GINC-IRENE3690 ZOUBRITL MeQHBCN2-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 0 180.8742 AuxInfo=1/0/N:8,1,3,7,6,5,4,13,16,14,15,17,18/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.4,5.2,6.2,10.1,11.1,12.1,13.1/rA:18nC3HC3NN2N2B4CHHHHNO1O1NO1O1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s7;s16;s16;/rC:2.9585,1.7914,.9747;3.497,2.4402,1.6451;3.0078,.4287,.7809;2.0384,2.2463,.1026;1.5238,1.2327,-.6052;2.0997,.1421,-.2019;3.903,-.6752,1.4849;1.5709,3.6006,-.1011;2.4181,4.2657,-.2715;.9274,3.5981,-.9789;1.0033,3.9429,.766;3.5549,-1.8036,1.2875;3.9202,-.3813,3.0617;4.4822,.6364,3.4593;3.3232,-1.1265,3.8246;5.4464,-.6045,1.0412;5.759,-.0438,-.0007;6.2716,-1.1911,1.732; 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 R17 R18 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 16 16 2 3 4 6 7 5 8 6 12 13 16 9 10 11 14 15 17 18 1.0772 1.3774 1.3468 1.3684 1.586 1.3391 1.4471 1.2976 1.1972 1.6041 1.6074 1.0905 1.0884 1.0914 1.2286 1.2222 1.2238 1.2256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 14 7 7 17 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 16 16 16 3 4 4 6 7 7 5 8 8 6 5 12 13 16 13 16 16 9 10 11 10 11 11 14 15 15 17 18 18 131.7252 122.7585 105.5159 106.5292 130.2659 123.2026 110.4323 128.8986 120.651 107.5395 109.9821 114.7522 108.3528 112.8836 109.7442 105.9684 104.6512 109.9889 107.601 110.4697 109.552 109.6857 109.5112 118.3449 119.7794 121.7659 120.025 118.0259 121.8102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D33 D34 D35 D36 D37 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 3 3 12 12 16 16 3 3 12 12 13 13 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 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 16 16 16 16 16 16 6 7 6 7 5 8 5 8 5 5 12 13 16 12 13 16 6 6 9 10 11 9 10 11 3 14 15 14 15 14 15 17 18 17 18 17 18 179.912 -0.6221 -0.3042 179.1617 -179.946 -1.5096 0.2459 178.6823 0.2668 -179.2461 166.8175 43.8008 -71.6206 -13.7944 -136.8111 107.7675 -0.0855 -178.671 53.1962 172.4711 -68.0285 -128.5071 -9.2322 110.2683 -0.1161 -67.1715 109.0861 166.8306 -16.9118 53.5055 -130.2369 -20.5037 163.7024 105.9007 -69.8933 -138.1231 46.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00042 0.00274 0.00364 0.00834 0.01173 0.01773 0.04061 0.04194 0.05498 0.05625 0.05849 0.05942 0.06033 0.06179 0.06247 0.09558 0.11987 0.13385 0.13973 0.14342 0.14723 0.17359 0.17819 0.17883 0.19335 0.19927 0.20308 0.22239 0.23737 0.26060 0.27812 0.34004 0.34329 0.34879 0.35704 0.36367 0.37771 0.37914 0.38782 0.41619 0.45187 0.55104 0.55621 0.56064 0.57579 0.81876 0.82514 Angle between NR and scaled steps= 2.05 degrees. Angle between quadratic step and forces= 87.83 degrees. 1 2 3 0.01429965 0.00021615 0.00000004 0.00020407 0.00000087 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.03560 2.60285 2.54513 2.58588 2.99712 2.53056 2.73463 2.45206 2.26246 3.03123 3.03762 2.06072 2.05679 2.06249 2.32177 2.30969 2.31263 2.31609 2.29904 2.14254 1.84160 1.85929 2.27357 2.15029 1.92741 2.24971 2.10576 1.87692 1.91955 2.00280 1.89111 1.97019 1.91540 1.84950 1.82651 1.91967 1.87799 1.92806 1.91204 1.91438 1.91133 2.06551 2.09055 2.12522 2.09483 2.05994 2.12599 3.14006 -0.01086 -0.00531 3.12696 -3.14065 -0.02635 0.00429 3.11859 0.00466 -3.12844 2.91151 0.76447 -1.25002 -0.24076 -2.38780 1.88090 -0.00149 -3.11840 0.92845 3.01019 -1.18732 -2.24287 -0.16113 1.92454 -0.00203 -1.17236 1.90391 2.91174 -0.29517 0.93385 -2.27306 -0.35786 2.85715 1.84832 -1.21987 -2.41070 0.80430 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 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 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00012 -0.00006 -0.00028 0.00009 0.00003 0.00010 -0.00041 -0.00015 0.00104 0.00005 -0.00002 -0.00004 0.00013 -0.00008 -0.00006 0.00009 0.00008 -0.00013 0.00004 0.00008 -0.00084 0.00074 -0.00000 -0.00008 0.00013 -0.00006 -0.00006 0.00064 -0.00085 -0.00072 0.00083 0.00218 -0.00228 0.00023 -0.00011 -0.00018 -0.00007 0.00003 0.00010 -0.00029 0.00003 0.00018 0.00295 -0.00267 0.00002 0.00090 -0.00004 0.00014 -0.00080 -0.00079 0.00130 -0.00012 0.00198 -0.00011 0.00075 0.00859 0.00771 0.01145 0.00751 0.00663 0.01037 0.00005 -0.00184 0.00808 0.00806 0.00801 0.01036 0.01034 0.01029 0.00004 -0.01394 -0.01529 -0.01473 -0.01608 -0.01645 -0.01779 0.03600 0.03138 0.03793 0.03332 0.03879 0.03418 0.00000 -0.00021 -0.00012 -0.00006 -0.00028 0.00009 0.00003 0.00010 -0.00041 -0.00015 0.00104 0.00005 -0.00002 -0.00004 0.00013 -0.00008 -0.00006 0.00009 0.00008 -0.00013 0.00005 0.00008 -0.00084 0.00074 -0.00000 -0.00008 0.00013 -0.00006 -0.00006 0.00064 -0.00085 -0.00072 0.00084 0.00218 -0.00229 0.00023 -0.00011 -0.00018 -0.00007 0.00003 0.00010 -0.00029 0.00003 0.00018 0.00295 -0.00267 0.00002 0.00090 -0.00003 0.00014 -0.00080 -0.00079 0.00130 -0.00012 0.00198 -0.00011 0.00075 0.00859 0.00771 0.01145 0.00751 0.00663 0.01037 0.00005 -0.00184 0.00808 0.00806 0.00801 0.01036 0.01034 0.01029 0.00004 -0.01395 -0.01530 -0.01473 -0.01608 -0.01644 -0.01779 0.03600 0.03138 0.03793 0.03332 0.03879 0.03417 2.03561 2.60264 2.54500 2.58582 2.99684 2.53065 2.73465 2.45216 2.26206 3.03107 3.03865 2.06077 2.05678 2.06245 2.32189 2.30962 2.31257 2.31618 2.29912 2.14241 1.84164 1.85937 2.27273 2.15104 1.92740 2.24962 2.10589 1.87685 1.91949 2.00344 1.89026 1.96947 1.91623 1.85167 1.82422 1.91990 1.87788 1.92788 1.91197 1.91441 1.91143 2.06522 2.09057 2.12540 2.09778 2.05727 2.12601 3.14096 -0.01089 -0.00517 3.12616 -3.14144 -0.02505 0.00417 3.12057 0.00454 -3.12769 2.92010 0.77218 -1.23857 -0.23325 -2.38117 1.89127 -0.00144 -3.12024 0.93653 3.01825 -1.17931 -2.23251 -0.15079 1.93483 -0.00198 -1.18631 1.88862 2.89702 -0.31124 0.91740 -2.29086 -0.32186 2.88853 1.88625 -1.18655 -2.37192 0.83847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.081607 0.014298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.764840e-07 0.000000 1.077195 0.000000 1.377368 2.243315 0.000000 1.346824 2.131743 2.168769 0.000000 2.205991 3.227268 2.183967 1.339113 0.000000 2.200472 3.262660 1.368387 2.127021 1.297574 0.000000 2.690062 3.145761 1.586009 3.731251 3.697106 2.600923 0.000000 2.521063 2.847058 3.592157 1.447102 2.421398 3.500126 5.122099 0.000000 2.822641 2.858385 4.022250 2.088574 3.179666 4.136492 5.449991 1.090488 0.000000 3.347499 3.850855 4.179699 2.057007 2.467860 3.731185 5.760615 1.088409 1.779948 0.000000 2.914660 3.041335 4.045758 2.095228 3.081609 4.072475 5.500148 1.091423 1.783877 1.780265 0.000000 3.657540 4.259172 2.353484 4.483897 4.114189 2.849834 1.197244 5.921945 6.368638 6.420134 6.309106 0.000000 3.162435 3.185315 2.586599 4.381917 4.668315 3.773424 1.604056 5.601552 5.912806 6.412336 5.698856 2.303024 0.000000 3.135144 2.741452 3.064463 4.453223 5.062353 4.395974 2.440059 5.471624 5.599293 6.411382 5.503635 3.395522 1.228626 0.000000 4.095074 4.183513 3.432557 5.184594 5.331677 4.395332 2.452409 6.389634 6.831856 7.150907 6.358969 2.636067 1.222237 2.141144 0.000000 3.454622 3.665324 2.661204 4.541175 4.633835 3.647329 1.607438 5.831545 5.883295 6.493349 6.363615 2.253028 2.541887 2.883767 3.539416 0.000000 3.487464 3.741067 2.898854 4.370151 4.464494 3.669539 2.459708 5.552673 5.459649 6.129010 6.252902 3.100661 3.587907 3.750218 4.662413 1.223789 0.000000 4.521663 4.570759 3.765710 5.691234 5.820493 4.787653 2.436681 6.958211 6.974286 7.671053 7.419294 2.820078 2.820084 3.086244 3.616076 1.225624 2.140335 0.000000 1.3268451 0.5333871 0.4628014 1 -716.777352500 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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=2761417092. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.30D-14 1.75D-09 XBig12= 5.65D+01 2.00D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.30D-14 1.75D-09 XBig12= 1.67D+01 6.66D-01. 54 vectors produced by pass 2 Test12= 2.30D-14 1.75D-09 XBig12= 3.09D-01 5.88D-02. 54 vectors produced by pass 3 Test12= 2.30D-14 1.75D-09 XBig12= 3.10D-03 7.41D-03. 54 vectors produced by pass 4 Test12= 2.30D-14 1.75D-09 XBig12= 4.70D-05 6.84D-04. 54 vectors produced by pass 5 Test12= 2.30D-14 1.75D-09 XBig12= 4.83D-07 6.36D-05. 54 vectors produced by pass 6 Test12= 2.30D-14 1.75D-09 XBig12= 4.30D-09 5.14D-06. 38 vectors produced by pass 7 Test12= 2.30D-14 1.75D-09 XBig12= 2.83D-11 4.70D-07. 3 vectors produced by pass 8 Test12= 2.30D-14 1.75D-09 XBig12= 2.07D-13 4.20D-08. 3 vectors produced by pass 9 Test12= 2.30D-14 1.75D-09 XBig12= 1.52D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 422 with 57 vectors. Isotropic polarizability for W= 0.000000 118.11 Bohr**3. 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0.00284 0.00230 0.00012 -0.00312 0.00212 0.00001 0.00017 -0.00153 -0.00067 0.00027 0.00329 -0.00017 0.00286 -0.00279 0.00165 -0.00017 0.00018 -0.00288 -0.00364 0.00046 -0.00310 -0.00051 0.00173 -0.00060 0.00022 0.00022 -0.00029 -0.00592 -0.00535 0.00077 -0.00254 -0.00188 0.00174 -0.00347 0.00235 0.00033 0.00038 0.00197 0.00194 0.00004 -0.00110 0.00157 0.00187 -0.00378 0.00241 0.00022 0.00004 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 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 14 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 15 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 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 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 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 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 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|14 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|15 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|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|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|18 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 1.10438 0.88462 0.19784 0.24287 0.20230 0.75687 0.47190 0.53401 0.47627 0.45692 0.23596 0.19485 0.24721 0.15075 -0.00059 0.02370 0.05492 0.01148 0.01207 0.01990 0.01496 0.01706 0.26925 0.47717 0.03165 -0.02863 0.00843 0.00738 0.01015 1.10447 0.88467 0.20094 0.23433 0.19643 0.75980 0.48548 0.53217 0.47595 0.48618 0.28163 0.19223 0.25230 0.27869 0.13291 -0.05266 0.09624 0.01397 0.01323 0.01516 0.01840 0.01500 1.09537 0.89599 0.27253 0.24896 0.26975 0.86751 0.62151 0.58190 0.61668 0.60392 0.41080 0.29258 0.39699 -0.25959 -0.08572 -0.07467 -0.08447 0.01123 0.00572 0.01199 0.01168 0.01183 1.09593 0.89546 0.26475 0.20910 0.26064 0.93152 0.59737 0.50563 0.59110 0.79494 0.38052 0.12472 0.36619 -0.10658 0.04361 0.05564 0.04697 0.00785 0.00709 0.01793 0.00925 0.01678 1.09581 0.89551 0.22635 0.28365 0.23743 0.91367 0.52938 0.63247 0.54881 0.79491 0.32350 0.32918 0.34289 -0.00657 -0.04884 0.01596 -0.03378 0.00899 0.00554 0.01027 0.01123 0.01151 1.13207 0.85480 0.14462 0.20564 0.13410 0.63610 0.34672 0.45211 0.32396 0.03501 0.03378 0.18618 0.03175 -0.05353 -0.00780 0.05563 -0.00531 0.04535 0.01690 0.01562 0.03607 0.01788 1.10432 0.88497 0.22491 0.18448 0.23049 0.73886 0.53534 0.46216 0.54517 0.47969 0.31733 0.15304 0.34601 0.11146 0.00119 -0.00503 0.02269 0.01012 0.01091 0.00922 0.01215 0.01717 0.27158 0.47967 0.04721 -0.00712 0.00960 0.00685 0.00541 0.27047 0.46969 0.03938 0.00503 0.00797 0.00316 0.01078 0.27169 0.48007 0.03894 -0.00969 0.00737 0.00420 0.01017 0.26470 0.53398 0.16956 -0.03567 0.00221 0.00869 0.00152 1.09584 0.89568 0.21889 0.23563 0.28588 0.92610 0.52150 0.55397 0.64550 0.57234 0.29906 0.19898 0.30452 0.13149 0.08371 0.07107 0.09312 0.02583 0.01588 0.03034 0.02947 0.02390 1.08465 0.90858 0.29564 0.27404 0.38144 1.02536 0.62940 0.59613 0.78210 0.90357 0.46140 0.32887 0.57210 -0.13983 0.00118 -0.01545 0.02549 0.00238 0.00168 0.00378 0.00515 0.00564 1.08466 0.90858 0.28768 0.31766 0.34499 1.02727 0.61626 0.67159 0.72046 0.90486 0.44150 0.43876 0.45629 -0.21533 -0.00320 0.00289 0.01483 0.00273 0.00405 0.00538 0.00327 0.00367 1.09584 0.89567 0.28297 0.21835 0.23924 0.92569 0.64081 0.51966 0.55855 0.58009 0.30160 0.30653 0.21311 0.21051 0.15511 0.03644 0.12136 0.03465 0.03091 0.02363 0.01981 0.01695 1.08466 0.90859 0.38656 0.29319 0.27088 1.02677 0.79088 0.62534 0.59119 0.90345 0.57894 0.45478 0.30956 -0.19005 0.00477 -0.00544 -0.00792 0.00664 0.00348 0.00609 0.00139 0.00140 1.08465 0.90859 0.33382 0.29194 0.32511 1.02563 0.70056 0.62325 0.68451 0.90680 0.43384 0.45005 0.46301 -0.21570 -0.00078 0.00722 -0.01643 0.00278 0.00543 0.00312 0.00312 0.00443 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N N B C H H H H N O O N O O -0.310227 0.224584 -0.617545 0.277499 -0.116398 -0.127848 0.362338 -0.396643 0.186810 0.193529 0.197261 0.055012 -0.258694 -0.133300 -0.038844 -0.427478 -0.045114 -0.024942 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 13 14 15 16 17 18 C C N N N B C N O O N O O -0.085643 -0.617545 0.277499 -0.116398 -0.127848 0.417351 0.180956 -0.258694 -0.133300 -0.038844 -0.427478 -0.045114 -0.024942 -1.00000 109.331 -6.615 130.048 14.860 -14.061 114.947 105.963 4.814 132.672 14.491 -12.166 115.717 -18.4958 0.0003 0.0007 0.0008 7.3613 21.2917 28.6044 46.9544 61.4896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7609 43.7889 60.8974 74.8571 88.3789 120.7433 165.3459 192.2103 264.8848 319.3990 336.1489 383.3661 393.5566 525.5629 586.3754 652.7434 692.2340 714.0646 752.8449 789.7371 804.8350 854.4718 903.2589 909.2524 1020.8148 1057.7205 1079.3878 1082.4031 1101.4481 1152.9227 1169.2763 1298.2309 1312.2884 1385.6168 1452.9113 1482.8975 1487.7526 1491.5143 1497.2832 1526.0176 1560.8867 1572.4381 1579.3033 2589.0512 3065.7917 3143.4478 3177.9083 3291.5826 12.2776 5.0780 11.0269 1.2446 5.0696 5.7295 13.1744 3.7025 7.3126 10.8616 9.4918 11.9185 3.5454 7.2590 6.9798 4.4340 5.1866 6.5770 4.6875 6.3847 3.2451 1.5678 6.9000 6.3295 2.2659 2.3387 1.8698 2.1708 1.7393 1.3313 2.2190 6.6933 5.2669 6.3020 1.3057 10.6338 1.9036 1.0516 14.1800 1.7791 14.3013 11.6160 6.5640 1.0897 1.0339 1.1059 1.1035 1.1008 0.0016 0.0057 0.0241 0.0041 0.0233 0.0492 0.2122 0.0806 0.3023 0.6528 0.6319 1.0320 0.3235 1.1814 1.4140 1.1131 1.4643 1.9758 1.5653 2.3462 1.2385 0.6744 3.3168 3.0831 1.3912 1.5416 1.2835 1.4984 1.2432 1.0426 1.7875 6.6466 5.3440 7.1288 1.6239 13.7772 2.4825 1.3783 18.7298 2.4410 20.5290 16.9222 9.6461 4.3037 5.7254 6.4382 6.5663 7.0272 2.2434 10.7129 0.8765 1.0419 0.3118 12.1138 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