Gaussian 16 GINC-IRENE6036 PENASFRA no2_nmeimidazole_prot AS64L-G16RevC.02 24-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=(maxstep=1) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 178.87820000000002 1 1 AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,10.1,11.1,12.1,13.1/rA:19nC3HC3NNBCHHHC3HNNO1O1O1O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;s5;/rC:2.6728,1.6111,1.1012;2.7045,2.1647,2.0271;3.21,.378,.7503;2.022,2.0632,.0149;2.8721,.0934,-.5688;3.9981,-.5414,1.6072;1.3109,3.3282,-.1127;.6993,3.2968,-1.0127;.6636,3.4724,.7514;2.0199,4.153,-.1866;2.1742,1.1093,-.9685;1.738,1.2382,-1.9484;4.4207,-.1866,3.0343;4.4625,-1.9196,1.1552;3.7617,-2.8537,1.5075;5.4741,-2.0031,.4893;5.6127,.0221,3.2114;3.5528,-.1084,3.8916;3.1157,-.7209,-1.0957; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_nmeimidazole_prot.log nprocshared=128 mem=30GB chk=no2_nmeimidazole_prot.chk # opt=(maxstep=1) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=1,18=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=1,18=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=1,18=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_nmeimidazole_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 5 6 6 7 7 7 11 13 13 14 14 2 3 4 5 6 7 11 11 19 13 14 8 9 10 12 17 18 15 16 1.0793 1.3901 1.3446 1.3911 1.4834 1.4568 1.3784 1.2958 1.0 1.53 1.523 1.0886 1.0892 1.0902 1.0804 1.2231 1.2224 1.2197 1.214 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 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 A30 2 2 3 1 1 5 1 1 7 3 3 11 3 3 13 4 4 4 8 8 9 4 4 5 6 6 17 6 6 15 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 14 14 14 3 4 4 5 6 6 7 11 11 11 19 19 13 14 14 8 9 10 9 10 10 5 12 12 17 18 18 15 16 16 131.3144 122.3361 106.3442 109.0831 127.5383 123.3671 126.7944 106.8711 126.3262 105.2417 127.3791 127.3791 122.806 123.4601 113.7339 108.7609 109.6072 110.2079 109.0173 109.3406 109.8811 112.4597 121.3269 126.2131 116.3473 118.2259 125.4103 115.6017 118.6249 125.7735 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 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 D38 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 19 19 3 3 14 14 3 3 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 4 4 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 5 6 5 6 7 11 7 11 11 19 11 19 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 4 12 17 18 17 18 15 16 15 16 179.1862 0.3955 0.0212 -178.7695 1.6498 -179.3524 -179.0924 -0.0946 0.0652 -179.9348 178.917 -1.083 -4.4237 175.6063 176.9447 -3.0252 -166.5798 -47.4809 73.5701 14.6107 133.7095 -105.2395 0.1459 179.9541 179.1498 -1.042 -0.1286 -179.9255 179.8714 0.0745 -109.8086 68.7927 70.164 -111.2347 -97.4788 82.4903 82.5488 -97.4821 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|estimate D2E/DX2 Berny optimization. local minimum Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00310 0.00569 0.00893 0.01492 0.01586 0.01708 0.02037 0.02281 0.02508 0.02636 0.04624 0.04883 0.07672 0.07798 0.08018 0.08309 0.14704 0.15579 0.15918 0.16020 0.16237 0.16903 0.19348 0.20946 0.23200 0.23919 0.24660 0.24968 0.26767 0.27925 0.31128 0.31241 0.33101 0.34763 0.34929 0.34981 0.35545 0.35983 0.36645 0.37036 0.43135 0.45284 0.48221 0.50987 0.54458 0.63590 0.91056 0.93862 0.97880 1.03187 -5.31081951e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A30 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 D38 2.03896 2.59209 2.57588 2.62457 2.85365 2.77774 2.52775 2.49212 1.91369 2.86260 2.85845 2.05512 2.05532 2.05750 2.03773 2.29496 2.29590 2.30041 2.29061 2.26688 2.13120 1.88503 1.83647 2.23663 2.20997 2.19302 1.89429 2.19567 1.91246 2.20487 2.16573 2.10364 2.14091 2.03856 1.90047 1.89461 1.90435 1.91367 1.92210 1.92818 1.89652 2.19352 2.19312 2.02195 2.04684 2.21391 1.99895 2.06905 2.21471 3.12572 -0.00000 -0.00250 -3.12823 0.03373 -3.12870 -3.11997 0.00078 0.00341 -3.12153 3.12946 0.00452 -0.05797 3.07038 3.10270 -0.05213 -2.87187 -0.78939 1.31290 0.29409 2.37657 -1.80433 0.00139 3.13577 3.12210 -0.02670 -0.00302 -3.13740 3.12238 -0.01201 -1.81822 1.29207 1.33585 -1.83704 -1.51780 1.59298 1.61102 -1.56139 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 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 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -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 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00008 -0.00008 0.00002 -0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00001 -0.00010 0.00009 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00010 -0.00012 0.00002 0.00018 -0.00019 0.00000 -0.00003 -0.00005 0.00009 0.00008 0.00001 0.00002 -0.00011 -0.00010 -0.00006 -0.00009 -0.00004 -0.00008 -0.00011 -0.00005 -0.00012 -0.00006 -0.00015 -0.00014 -0.00012 -0.00017 -0.00016 -0.00014 0.00006 0.00001 0.00007 0.00003 -0.00000 0.00004 0.00003 0.00008 -0.00007 -0.00010 -0.00013 -0.00016 -0.00033 -0.00041 -0.00027 -0.00036 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00005 0.00000 0.00001 0.00005 -0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00008 -0.00005 0.00000 -0.00005 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00007 -0.00005 -0.00001 0.00009 -0.00008 -0.00000 0.00005 0.00004 -0.00008 -0.00008 -0.00004 -0.00003 0.00007 0.00008 0.00004 0.00003 0.00005 0.00004 0.00001 0.00005 0.00000 0.00004 -0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00006 -0.00006 0.00002 -0.00004 0.00003 0.00001 -0.00006 0.00002 -0.00005 0.00005 0.00007 0.00002 0.00003 -0.00004 0.00004 0.00000 0.00008 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00004 0.00005 -0.00004 0.00004 -0.00000 0.00001 0.00013 -0.00014 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00015 0.00013 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00017 -0.00018 0.00001 0.00027 -0.00027 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00006 0.00001 -0.00004 -0.00010 -0.00000 -0.00012 -0.00002 -0.00016 -0.00015 -0.00016 -0.00019 -0.00018 -0.00019 0.00000 0.00003 0.00003 0.00006 0.00000 -0.00002 0.00005 0.00002 -0.00002 -0.00003 -0.00011 -0.00012 -0.00037 -0.00037 -0.00027 -0.00028 2.03896 2.59208 2.57586 2.62458 2.85364 2.77775 2.52774 2.49212 1.91368 2.86258 2.85846 2.05512 2.05532 2.05749 2.03773 2.29494 2.29592 2.30037 2.29066 2.26684 2.13124 1.88503 1.83648 2.23675 2.20984 2.19301 1.89429 2.19567 1.91244 2.20489 2.16573 2.10366 2.14077 2.03868 1.90046 1.89461 1.90435 1.91368 1.92211 1.92816 1.89653 2.19351 2.19312 2.02212 2.04666 2.21391 1.99922 2.06878 2.21471 3.12574 -0.00000 -0.00249 -3.12823 0.03369 -3.12871 -3.12001 0.00077 0.00340 -3.12158 3.12946 0.00448 -0.05808 3.07038 3.10257 -0.05215 -2.87202 -0.78953 1.31274 0.29390 2.37639 -1.80453 0.00139 3.13580 3.12213 -0.02664 -0.00301 -3.13742 3.12242 -0.01199 -1.81824 1.29205 1.33574 -1.83716 -1.51817 1.59260 1.61075 -1.56166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001086 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.019461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 5 6 6 7 7 7 11 13 13 14 14 2 3 4 5 6 7 11 11 19 13 14 8 9 10 12 17 18 15 16 1.079 1.3717 1.3631 1.3889 1.5101 1.4699 1.3376 1.3188 1.0127 1.5148 1.5126 1.0875 1.0876 1.0888 1.0783 1.2144 1.2149 1.2173 1.2121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A30 2 2 3 1 1 5 1 1 7 3 3 11 3 3 13 4 4 4 8 8 9 4 4 5 6 6 17 6 6 15 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 14 14 14 3 4 4 5 6 6 7 11 11 11 19 19 13 14 14 8 9 10 9 10 10 5 12 12 17 18 18 15 16 16 129.8826 122.1086 108.0044 105.2218 128.1494 126.6221 125.6508 108.5349 125.8025 109.5758 126.3298 124.0871 120.5299 122.6654 116.8006 108.8887 108.5534 109.1112 109.6453 110.1281 110.4764 108.6627 125.6792 125.6567 115.8494 117.275 126.8475 114.5316 118.5479 126.8933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D37 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 19 19 3 3 14 14 3 3 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 4 4 5 5 5 5 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 5 6 5 6 7 11 7 11 11 19 11 19 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 4 12 17 18 17 18 15 16 15 179.0908 0.0 -0.1434 -179.2342 1.9326 -179.2613 -178.7612 0.0449 0.1956 -178.8502 179.3048 0.2589 -3.3217 175.9201 177.7714 -2.9868 -164.5459 -45.2284 75.2238 16.8498 136.1673 -103.3805 0.0795 179.6664 178.8833 -1.5298 -0.1729 -179.7599 178.8989 -0.6881 -104.1765 74.0304 76.5386 -105.2545 -86.9634 91.2709 92.3048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.87820000000002 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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 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 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 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|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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10451 0.88455 0.18179 0.22720 0.22199 0.77109 0.45226 0.51717 0.50618 0.45325 0.22655 0.18230 0.18176 0.21772 0.05350 -0.02346 0.10335 0.01698 0.01440 0.02159 0.01391 0.00929 0.26421 0.46503 -0.02354 -0.04325 0.00469 0.00726 0.01398 1.10434 0.88477 0.21009 0.23381 0.19697 0.74867 0.51846 0.53976 0.47880 0.45716 0.31866 0.22401 0.11548 0.02478 0.08306 0.04445 0.06209 0.02332 0.01576 0.01497 0.00757 0.01068 1.09532 0.89602 0.27317 0.26436 0.25824 0.86061 0.62445 0.60759 0.59359 0.61791 0.47080 0.36359 0.32999 -0.24256 -0.04706 -0.00124 -0.05134 0.00764 0.00773 0.01234 0.00679 0.00631 1.09525 0.89592 0.27562 0.26986 0.26022 0.85121 0.62908 0.61294 0.60161 0.65066 0.45572 0.37008 0.34308 -0.20911 -0.03810 0.05205 -0.01650 0.00746 0.00548 0.01011 0.00585 0.00458 1.13268 0.85374 0.09994 0.17797 0.18621 0.68955 0.22458 0.36411 0.38249 0.10349 0.06878 -0.05570 -0.02305 -0.00993 0.01504 0.00587 -0.01519 0.03774 0.01923 0.03506 0.02632 0.02214 1.10437 0.88491 0.21997 0.17834 0.23836 0.74179 0.52881 0.45281 0.56227 0.51443 0.28939 0.15870 0.33672 0.14464 0.01725 -0.02149 -0.01468 0.01155 0.01052 0.00394 0.01065 0.01906 0.26868 0.47555 0.02064 0.00663 0.00881 0.00322 0.01066 0.26855 0.46791 0.01217 -0.00326 0.00792 0.00351 0.01098 0.26858 0.46499 -0.00974 -0.01141 0.00796 0.00899 0.00519 1.10450 0.88467 0.19049 0.20433 0.23717 0.77514 0.46260 0.47049 0.52700 0.42186 0.21075 0.09856 0.12607 -0.08297 0.03525 -0.01407 0.07254 0.02124 0.01642 0.02619 0.02014 0.01828 0.26295 0.46709 -0.03499 -0.06947 0.00683 0.00326 0.01601 1.09570 0.89580 0.25292 0.23136 0.27135 0.91040 0.58640 0.54985 0.62496 0.51889 0.16990 0.38577 0.28441 0.22616 0.15809 0.03166 0.15864 0.02902 0.04209 0.01075 0.02558 0.03191 1.09570 0.89579 0.24990 0.27201 0.23407 0.90982 0.58177 0.62580 0.55442 0.52504 0.19924 0.27853 0.36151 0.20449 0.16674 0.14604 0.04800 0.01455 0.02719 0.01604 0.04263 0.03934 1.08471 0.90852 0.31366 0.32202 0.30738 1.03914 0.66571 0.67883 0.64811 0.91472 0.40935 0.37479 0.49368 -0.23550 -0.04109 -0.00805 -0.00951 0.00261 0.00240 0.00364 0.00427 0.00774 1.08470 0.90852 0.26944 0.38987 0.28423 1.03925 0.58839 0.79722 0.60787 0.91412 0.26386 0.57660 0.42714 -0.24471 -0.01957 -0.02992 -0.01066 0.00332 0.00720 0.00088 0.00620 0.00344 1.08471 0.90852 0.26742 0.29104 0.38474 1.03953 0.58641 0.61861 0.78791 0.91488 0.24092 0.46174 0.56848 -0.22673 -0.02966 -0.00654 -0.01501 0.00283 0.00401 0.00050 0.00711 0.00644 1.08470 0.90853 0.31600 0.29932 0.32866 1.03831 0.67109 0.63250 0.69024 0.91353 0.39068 0.49151 0.39615 -0.24511 -0.04488 -0.01061 0.00331 0.00378 0.00799 0.00304 0.00312 0.00285 0.25834 0.37443 -0.11563 -0.01388 0.00976 0.01860 0.01147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N B C H H H C H N N O O O O H -0.337871 0.311614 -0.317672 0.045741 -0.133094 0.658928 -0.392297 0.205807 0.232215 0.265435 0.173339 0.348314 -0.491621 -0.488621 0.112864 0.132619 0.102112 0.115279 0.456911 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.489445 -0.483827 -0.477180 -0.468229 -0.464801 -0.129260 -0.100242 -0.082182 -0.059629 -0.017806 2.475469 2.474776 2.614983 2.083834 2.156873 1.545436 2.548684 2.674982 1.677811 0.249537 6.981617682672D+02 8.4321 9.6083 -4.1617 13.4439 -64.6242 -51.2043 -71.4224 17.6972 -11.9212 1.6794 -2.2072 11.2126 -9.0054 17.6972 -11.9212 1.6794 -818.3212 75.5276 -301.9180 -230.5397 36.1351 -132.3300 -267.2737 -2.4781 -81.3889 2.4113 -6742.3382 -1134.9302 -1726.7402 427.7745 -1375.2354 476.7340 168.5650 -1302.7856 120.7534 -1242.1650 -1387.2559 -432.7086 25.0686 -353.2667 65.2280 0 -700.3963408 3.59E-9 2.755E-5 -1.6409983,8.336297,-6.6952986,13.1574619,-8.8630914,1.2486054 C01 [X(C4H6B1N4O4)] -3.2603366 3.5680227 -3.8131177 -0.000021258 0.000011481 -0.000026682 -0.000008049 0.000008474 -0.000010185 0.000000707 0.000014079 0.000014801 -0.000011371 -0.000033861 -0.000005527 0.000016779 -0.000030626 0.000003363 0.000022912 0.000023866 0.000020549 -0.000042017 -0.000023171 -0.000020439 -0.000041080 -0.000051470 -0.000017174 -0.000035897 -0.000029368 -0.000018599 -0.000049737 -0.000023352 -0.000030012 -0.000015100 -0.000030589 0.000009123 -0.000017442 -0.000046832 0.000000477 0.000031491 0.000050696 -0.000000668 0.000024977 0.000021664 0.000020232 0.000052118 0.000015711 0.000036713 0.000042447 0.000041562 0.000009729 0.000015811 0.000059343 -0.000007877 0.000022703 0.000040494 0.000006234 0.000012008 -0.000018099 0.000015941 178.87820000000002 AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,10.1,11.1,12.1,13.1/rA:19nC3HC3NNBCHHHC3HNNO1O1O1O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;s5;/rC:2.6885,1.5726,1.0784;2.731,2.1244,2.0047;3.2236,.3512,.7569;2.0206,2.0407,-.0137;2.8424,.1211,-.5587;4.0354,-.5716,1.6342;1.3228,3.3313,-.1031;.665,3.3167,-.969;.7342,3.4698,.8009;2.0581,4.1279,-.2046;2.1296,1.1404,-.997;1.7,1.2296,-1.982;4.4166,-.1583,3.0408;4.4919,-1.9397,1.1779;3.6859,-2.8315,1.3702;5.5746,-2.0403,.6424;5.5703,.1874,3.1968;3.5404,-.1733,3.8822;3.0548,-.7017,-1.1096; Gaussian 16 GINC-IRENE6036 PENASFRA no2_nmeimidazole_prot AS64L-G16RevC.02 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 0 178.87820000000002 AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,10.1,11.1,12.1,13.1/rA:19nC3HC3NNBCHHHC3HNNO1O1O1O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;s5;/rC:2.6885,1.5726,1.0784;2.731,2.1244,2.0047;3.2236,.3512,.7569;2.0206,2.0407,-.0137;2.8424,.1211,-.5587;4.0354,-.5716,1.6342;1.3228,3.3313,-.1031;.665,3.3167,-.969;.7342,3.4698,.801;2.0581,4.1279,-.2046;2.1296,1.1404,-.997;1.7,1.2296,-1.982;4.4166,-.1583,3.0408;4.4919,-1.9397,1.1779;3.6859,-2.8315,1.3702;5.5746,-2.0403,.6424;5.5703,.1874,3.1968;3.5404,-.1733,3.8822;3.0548,-.7017,-1.1096; no2_nmeimidazole_prot 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 R19 1 1 1 3 3 4 4 5 5 6 6 7 7 7 11 13 13 14 14 2 3 4 5 6 7 11 11 19 13 14 8 9 10 12 17 18 15 16 1.079 1.3717 1.3631 1.3889 1.5101 1.4699 1.3376 1.3188 1.0127 1.5148 1.5126 1.0875 1.0876 1.0888 1.0783 1.2144 1.2149 1.2173 1.2121 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A30 2 2 3 1 1 5 1 1 7 3 3 11 3 3 13 4 4 4 8 8 9 4 4 5 6 6 17 6 6 15 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 14 14 14 3 4 4 5 6 6 7 11 11 11 19 19 13 14 14 8 9 10 9 10 10 5 12 12 17 18 18 15 16 16 129.8826 122.1086 108.0044 105.2218 128.1494 126.6221 125.6508 108.5349 125.8025 109.5758 126.3298 124.0871 120.5299 122.6654 116.8006 108.8887 108.5534 109.1112 109.6453 110.1281 110.4764 108.6627 125.6792 125.6567 115.8494 117.275 126.8475 114.5316 118.5479 126.8933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D38 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 19 19 3 3 14 14 3 3 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 4 4 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 5 6 5 6 7 11 7 11 11 19 11 19 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 4 12 17 18 17 18 15 16 15 16 179.0908 0.0 -0.1434 -179.2342 1.9326 -179.2613 -178.7612 0.0449 0.1956 -178.8502 179.3048 0.2589 -3.3217 175.9201 177.7714 -2.9868 -164.5459 -45.2284 75.2238 16.8498 136.1673 -103.3805 0.0795 179.6664 178.8833 -1.5298 -0.1729 -179.7599 178.8989 -0.6881 -104.1765 74.0304 76.5386 -105.2545 -86.9634 91.2709 92.3048 -89.4609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00492 0.00617 0.00901 0.01016 0.01185 0.01592 0.01642 0.01882 0.02262 0.02386 0.03903 0.05092 0.05881 0.05965 0.06145 0.08002 0.09058 0.10945 0.11627 0.12110 0.12988 0.13547 0.13721 0.16503 0.18487 0.19637 0.20136 0.23966 0.24585 0.25967 0.27437 0.31253 0.33061 0.33400 0.34925 0.35495 0.35624 0.36031 0.37965 0.38441 0.39349 0.43804 0.45377 0.47165 0.49049 0.60223 0.63883 0.65231 0.83799 0.84577 Angle between quadratic step and forces= 68.14 degrees. 1 2 0.00041291 0.00000016 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A30 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 D38 2.03896 2.59209 2.57588 2.62457 2.85365 2.77774 2.52775 2.49212 1.91369 2.86260 2.85845 2.05512 2.05532 2.05750 2.03773 2.29496 2.29590 2.30041 2.29061 2.26688 2.13120 1.88503 1.83647 2.23663 2.20997 2.19302 1.89429 2.19567 1.91246 2.20487 2.16573 2.10364 2.14091 2.03856 1.90047 1.89461 1.90435 1.91367 1.92210 1.92818 1.89652 2.19352 2.19312 2.02195 2.04684 2.21391 1.99895 2.06905 2.21471 3.12572 -0.00000 -0.00250 -3.12823 0.03373 -3.12870 -3.11997 0.00078 0.00341 -3.12153 3.12946 0.00452 -0.05797 3.07038 3.10270 -0.05213 -2.87187 -0.78939 1.31290 0.29409 2.37657 -1.80433 0.00139 3.13577 3.12210 -0.02670 -0.00302 -3.13740 3.12238 -0.01201 -1.81822 1.29207 1.33585 -1.83704 -1.51780 1.59298 1.61102 -1.56139 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 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 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -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 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.20D-14 1.67D-09 XBig12= 5.73D+01 3.29D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.20D-14 1.67D-09 XBig12= 2.22D+01 8.61D-01. 57 vectors produced by pass 2 Test12= 2.20D-14 1.67D-09 XBig12= 6.69D-01 2.05D-01. 57 vectors produced by pass 3 Test12= 2.20D-14 1.67D-09 XBig12= 9.32D-03 1.41D-02. 57 vectors produced by pass 4 Test12= 2.20D-14 1.67D-09 XBig12= 1.09D-04 1.56D-03. 57 vectors produced by pass 5 Test12= 2.20D-14 1.67D-09 XBig12= 8.94D-07 1.31D-04. 57 vectors produced by pass 6 Test12= 2.20D-14 1.67D-09 XBig12= 5.87D-09 1.18D-05. 35 vectors produced by pass 7 Test12= 2.20D-14 1.67D-09 XBig12= 3.83D-11 7.08D-07. 4 vectors produced by pass 8 Test12= 2.20D-14 1.67D-09 XBig12= 2.35D-13 6.81D-08. 3 vectors produced by pass 9 Test12= 2.20D-14 1.67D-09 XBig12= 1.45D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.35D-15 Solved reduced A of dimension 441 with 60 vectors. Isotropic polarizability for W= 0.000000 113.46 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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 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 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 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|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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10451 0.88455 0.18179 0.22720 0.22199 0.77109 0.45226 0.51717 0.50618 0.45325 0.22655 0.18230 0.18176 0.21772 0.05350 -0.02346 0.10335 0.01698 0.01440 0.02159 0.01391 0.00929 0.26421 0.46503 -0.02354 -0.04325 0.00469 0.00726 0.01398 1.10434 0.88477 0.21009 0.23381 0.19697 0.74867 0.51846 0.53976 0.47880 0.45716 0.31866 0.22401 0.11548 0.02478 0.08306 0.04445 0.06209 0.02332 0.01576 0.01497 0.00757 0.01068 1.09532 0.89602 0.27317 0.26436 0.25824 0.86061 0.62445 0.60759 0.59359 0.61791 0.47080 0.36359 0.32999 -0.24256 -0.04706 -0.00124 -0.05134 0.00764 0.00773 0.01234 0.00679 0.00631 1.09525 0.89592 0.27562 0.26986 0.26022 0.85121 0.62908 0.61294 0.60161 0.65066 0.45572 0.37008 0.34308 -0.20911 -0.03810 0.05205 -0.01650 0.00746 0.00548 0.01011 0.00585 0.00458 1.13268 0.85374 0.09994 0.17797 0.18621 0.68955 0.22458 0.36411 0.38249 0.10349 0.06878 -0.05570 -0.02305 -0.00993 0.01504 0.00587 -0.01519 0.03774 0.01923 0.03506 0.02632 0.02214 1.10437 0.88491 0.21997 0.17834 0.23836 0.74179 0.52881 0.45281 0.56227 0.51443 0.28939 0.15870 0.33672 0.14464 0.01725 -0.02149 -0.01468 0.01155 0.01052 0.00394 0.01065 0.01906 0.26868 0.47555 0.02064 0.00663 0.00881 0.00322 0.01066 0.26855 0.46791 0.01217 -0.00326 0.00792 0.00351 0.01098 0.26858 0.46499 -0.00974 -0.01141 0.00796 0.00899 0.00519 1.10450 0.88467 0.19049 0.20433 0.23717 0.77514 0.46260 0.47049 0.52700 0.42186 0.21075 0.09856 0.12607 -0.08297 0.03525 -0.01407 0.07254 0.02124 0.01642 0.02619 0.02014 0.01828 0.26295 0.46709 -0.03499 -0.06947 0.00683 0.00326 0.01601 1.09570 0.89580 0.25292 0.23136 0.27135 0.91040 0.58640 0.54985 0.62496 0.51889 0.16990 0.38577 0.28441 0.22616 0.15809 0.03166 0.15864 0.02902 0.04209 0.01075 0.02558 0.03191 1.09570 0.89579 0.24990 0.27201 0.23407 0.90982 0.58177 0.62580 0.55442 0.52504 0.19924 0.27853 0.36151 0.20449 0.16674 0.14604 0.04800 0.01455 0.02719 0.01604 0.04263 0.03934 1.08471 0.90852 0.31366 0.32202 0.30738 1.03914 0.66571 0.67883 0.64811 0.91472 0.40935 0.37479 0.49368 -0.23550 -0.04109 -0.00805 -0.00951 0.00261 0.00240 0.00364 0.00427 0.00774 1.08470 0.90852 0.26944 0.38987 0.28423 1.03925 0.58839 0.79722 0.60787 0.91412 0.26386 0.57660 0.42714 -0.24471 -0.01957 -0.02992 -0.01066 0.00332 0.00720 0.00088 0.00620 0.00344 1.08471 0.90852 0.26742 0.29104 0.38474 1.03953 0.58641 0.61861 0.78791 0.91488 0.24092 0.46174 0.56848 -0.22673 -0.02966 -0.00654 -0.01501 0.00283 0.00401 0.00050 0.00711 0.00644 1.08470 0.90853 0.31600 0.29932 0.32866 1.03831 0.67109 0.63250 0.69024 0.91353 0.39068 0.49151 0.39615 -0.24511 -0.04488 -0.01061 0.00331 0.00378 0.00799 0.00304 0.00312 0.00285 0.25834 0.37443 -0.11563 -0.01388 0.00976 0.01860 0.01147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N B C H H H C H N N O O O O H -0.337871 0.311614 -0.317673 0.045741 -0.133094 0.658928 -0.392297 0.205807 0.232215 0.265435 0.173339 0.348314 -0.491621 -0.488621 0.112864 0.132619 0.102112 0.115279 0.456911 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 13 14 15 16 17 18 C C N N B C C N N O O O O -0.026257 -0.317673 0.045741 0.323816 0.658928 0.311160 0.521653 -0.491621 -0.488621 0.112864 0.132619 0.102112 0.115279 1.00000 110.860 -20.929 119.550 9.709 -4.337 109.970 128.216 -5.072 111.848 -4.687 -0.599 108.206 -0.0002 0.0006 0.0007 17.1121 26.7004 36.2109 66.8423 77.4210 89.5361 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 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|A|A|A 65.8630 76.7751 87.3534 96.0459 106.0287 111.1091 139.7977 148.5383 183.6869 256.7006 284.2797 338.0237 420.5642 547.5280 589.0027 615.3979 639.9743 676.8836 698.8950 767.8875 781.1871 829.7449 898.3408 928.0252 961.3492 1071.6084 1076.8816 1112.9471 1119.9161 1159.8989 1216.5857 1276.8287 1328.1638 1404.7454 1430.0725 1472.7128 1496.0860 1500.2730 1512.6889 1513.4788 1541.4405 1602.8526 1628.8097 1654.3254 1674.0994 3091.0925 3187.6093 3206.6481 3297.7485 3302.8596 3644.6480 14.7854 12.1056 6.1402 7.4999 1.3227 3.2096 7.1498 11.5910 5.9728 5.1066 4.2068 10.4373 3.2386 9.6879 12.1019 9.2194 2.7873 4.3957 5.3462 11.0621 1.1687 12.5397 1.4302 1.4108 9.1629 5.9467 3.5888 4.4417 1.6263 1.3435 1.2150 1.8684 2.0224 3.9009 3.9957 1.2481 1.3670 1.9594 2.1393 2.0574 7.3341 3.9632 14.4429 14.5926 3.8881 1.0330 1.1076 1.1075 1.1045 1.1037 1.0843 0.0378 0.0420 0.0276 0.0408 0.0088 0.0233 0.0823 0.1507 0.1187 0.1983 0.2003 0.7026 0.3375 1.7112 2.4737 2.0571 0.6726 1.1866 1.5386 3.8431 0.4202 5.0866 0.6800 0.7159 4.9894 4.0234 2.4521 3.2415 1.2018 1.0649 1.0595 1.7947 2.1020 4.5354 4.8146 1.5949 1.8027 2.5985 2.8842 2.7767 10.2672 5.9991 22.5758 23.5302 6.4202 5.8155 6.6309 6.7095 7.0770 7.0938 8.4864 0.6973 0.2177 0.8742 1.3400 0.0513 1.2231 0.8221 20.8672 4.3363 1.0556 1.4018 9.3244 1.0162 20.6914 26.2539 39.3093 38.7997 3.5281 24.8784 87.4729 89.8867 65.4840 21.2261 3.3324 18.2294 8.9871 19.7987 32.1373 23.3735 4.4504 20.1204 308.8018 57.7766 5.5008 98.2853 3.2370 32.9467 112.1718 75.7694 5.0055 26.4738 0.5442 5.5743 845.0652 156.2662 1.9894 0.1217 0.0391 60.7902 16.8843 237.7083 0.03 0.00 -0.01 0.09 0.02 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 0.02 -0.10 -0.04 0.02 -0.02 -0.01 0.00 0.02 0.01 0.03 0.04 0.05 0.02 0.00 0.01 0.02 0.04 -0.00 0.07 -0.10 -0.03 0.03 -0.15 -0.04 0.05 0.06 0.05 -0.04 -0.06 -0.05 0.05 -0.23 -0.03 -0.59 0.23 -0.01 0.61 0.05 0.12 -0.14 0.13 0.00 0.03 -0.14 -0.07 0.04 0.09 0.00 -0.02 0.18 -0.00 -0.02 -0.00 -0.03 -0.04 0.07 0.04 0.01 -0.09 -0.02 -0.02 0.00 -0.02 -0.04 0.17 0.09 0.04 0.22 0.18 -0.00 0.13 0.09 0.01 0.23 0.04 0.12 -0.04 0.02 0.01 -0.09 0.04 0.03 -0.04 0.02 -0.05 0.01 -0.04 0.04 0.02 -0.02 0.16 -0.02 -0.08 -0.01 -0.19 0.56 -0.13 0.05 -0.53 0.03 -0.16 -0.04 -0.03 0.13 0.06 -0.05 0.30 0.16 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