Gaussian 16 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.8727 AuxInfo=1/0/N:7,1,3,13,6,5,4,14,15,16/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:16nC3HC3NN2BCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7017,1.6522,1.0173;2.8266,2.2313,1.9194;3.1801,.3925,.6793;1.9832,2.1249,-.025;2.741,.0969,-.598;4.0408,-.53,1.5411;1.3138,3.425,-.0574;1.6987,4.0252,-.8786;.2415,3.2926,-.1824;1.519,3.9183,.8908;4.3595,-.1655,2.6342;4.3868,-1.593,1.129;2.0512,1.1275,-.968;1.4061,1.2213,-2.2644;.7645,2.2352,-2.4943;1.5454,.2949,-3.0268; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NO2_H-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/NCNLP/NO2_H/Reactant/NO2_H.chk chk=NO2_H-NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 NO2_H NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "NO2_H-NBO.chk" Charge = 0 Multiplicity = 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 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0.000000 1.079272 0.000000 1.389301 2.245941 0.000000 1.351287 2.122132 2.220387 0.000000 2.242699 3.301589 1.382659 2.239511 0.000000 2.613419 3.040140 1.527895 3.706110 2.580396 0.000000 2.494731 2.760649 3.636207 1.462619 3.661293 5.062983 0.000000 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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 1.10452 0.88452 0.18452 0.23312 0.21371 0.76963 0.45204 0.52285 0.48730 0.44911 0.25806 0.20555 0.17794 -0.16119 0.03184 0.05196 0.02707 0.01580 0.01357 0.02414 0.01479 0.00994 0.26912 0.48026 0.01361 -0.09125 0.00530 0.00727 0.01266 1.10446 0.88474 0.20112 0.22547 0.20447 0.75325 0.49764 0.52319 0.49228 0.48613 0.32838 0.20796 0.15774 0.09657 -0.04577 -0.02749 -0.09346 0.02247 0.01674 0.01881 0.00956 0.01064 1.09532 0.89600 0.27755 0.25862 0.25972 0.85439 0.63083 0.59763 0.59645 0.63547 0.46753 0.34777 0.35627 -0.19650 -0.04886 -0.02915 -0.06101 0.00762 0.00671 0.01220 0.00701 0.00643 1.09569 0.89548 0.22044 0.28686 0.25352 0.89634 0.51403 0.62894 0.58064 0.81196 0.34781 0.35696 0.30495 -0.10542 -0.04222 -0.01706 -0.04133 0.00948 0.00424 0.00931 0.00782 0.00912 1.13280 0.85404 0.08345 0.18479 0.18836 0.67599 0.18239 0.37237 0.37878 0.46462 0.06158 0.17266 0.18614 0.07702 -0.00190 0.01898 -0.00691 0.01217 0.00766 0.01466 0.01033 0.00879 1.10436 0.88491 0.22186 0.17986 0.23543 0.74102 0.53218 0.45339 0.55188 0.48673 0.30235 0.16609 0.34059 0.14625 -0.00049 -0.00289 0.03279 0.01225 0.00450 0.01187 0.01652 0.01417 0.27114 0.46910 0.02039 -0.01748 0.00531 0.00627 0.01048 0.27114 0.46918 0.01923 -0.01807 0.01354 0.00319 0.00530 0.27163 0.48215 0.04449 0.02105 0.00485 0.00580 0.01147 0.26265 0.55908 0.18853 -0.03554 0.00178 0.00288 0.00912 0.26244 0.55894 0.16838 0.04544 0.00186 0.00897 0.00334 1.10439 0.88490 0.21674 0.22290 0.19571 0.76262 0.52413 0.50496 0.48426 0.30091 0.22355 0.09876 0.00648 0.23353 0.04516 0.06768 0.04288 0.02905 0.02649 0.03302 0.02536 0.01888 1.09574 0.89574 0.23983 0.25324 0.25765 0.90984 0.56989 0.58534 0.60255 0.51451 0.33235 0.17380 0.29784 0.16521 0.01819 0.10176 0.09262 0.03083 0.01958 0.03396 0.03230 0.02931 1.08466 0.90855 0.29124 0.27941 0.37947 1.02817 0.62201 0.60593 0.77776 0.92472 0.42948 0.31797 0.58150 -0.19460 0.01340 -0.02419 -0.00449 0.00266 0.00141 0.00335 0.00544 0.00698 1.08467 0.90852 0.32567 0.29654 0.32629 1.03234 0.68275 0.63601 0.68714 0.92204 0.50736 0.34852 0.41484 -0.21067 0.00360 -0.01584 0.01331 0.00340 0.00252 0.00775 0.00411 0.00322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N B C H H H H H C N O O 0.029230 0.303018 -0.074890 0.021989 -0.027576 -0.078768 -0.435607 0.234792 0.236486 0.158564 0.011494 -0.049357 -0.052387 -0.252085 -0.040808 0.015905 -0.00000 alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.420662 -0.411713 -0.399532 -0.392268 -0.355880 -0.040843 -0.002766 0.035406 0.055456 0.060527 2.447280 2.382259 1.623380 2.121159 1.288361 2.330782 1.020565 0.142895 0.142513 0.438684 4.937273942604D+02 -0.3454 5.0931 4.8060 7.0112 -61.1935 -44.9642 -70.0465 12.4652 5.7073 5.4974 -2.4588 13.7705 -11.3118 12.4652 5.7073 5.4974 -405.2763 -159.7193 131.1669 -104.5890 -39.2263 35.0630 -140.9056 -73.9180 45.8459 3.8835 -2222.2016 -927.5948 -1113.1364 -228.5390 -25.8975 -215.1213 197.9300 13.2939 207.8038 -502.6855 -546.2126 -355.8954 61.1737 6.6035 -73.3341 GINC-IRENE3507 ZOUBRITL 2021-03-15T00:00:00.000 0 NO2_H NBO 0 1 Version=ES64L-G16RevC.01 HF=-495.439606 RMSD=1.517e-09 Dipole=-0.1358943,2.0037958,1.8908308 Quadrupole=-1.828029,10.2380501,-8.4100211,9.2675483,4.2432122,4.0871838 PG=C01 [X(C4H6B1N3O2)] 0 2.7016684389 1.6522432225 1.0172897138 0 2.8266253086 2.2313308881 1.9194379222 0 3.1801207968 0.3924763232 0.6793146923 0 1.9831554199 2.1249288922 -0.0249593034 0 2.7409818605 0.096944513 -0.598011657 0 4.0407851329 -0.5300342763 1.5411124313 0 1.3138042446 3.4249959856 -0.0573570044 0 1.6987416921 4.0251604554 -0.8786028684 0 0.2415212321 3.2925986619 -0.182382339 0 1.5190384205 3.918288796 0.8907986791 0 4.3595484819 -0.1654669228 2.6341678508 0 4.3868121579 -1.5929991041 1.1290351372 0 2.0511517227 1.1274543001 -0.9680019816 0 1.4061112289 1.2212811246 -2.2643958089 0 0.7644950831 2.2351524993 -2.4942554722 0 1.5454495487 0.2948744714 -3.0267647818 Gaussian 16 GINC-IRENE3749 ZOUBRITL NO2_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,chelpg) optcyc=300 scfcyc=300 132.8727 0 1 AuxInfo=1/0/N:7,1,3,13,6,5,4,14,15,16/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:16nC3HC3NN2BCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7034,1.6117,1.0639;2.8213,2.1813,1.9728;3.1854,.3684,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.637,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.4118,1.3242,-2.2725;.8675,2.3725,-2.481;1.4767,.4446,-3.0853; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NO2_H.log nprocshared=64 mem=60GB chk=NO2_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 6/15=8,20=3,28=1,96=20/1,2 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 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 NO2_H Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 1.0791 1.3807 1.3621 1.4028 1.5148 1.4497 1.3769 1.2997 1.1989 1.1952 1.0912 1.0929 1.0886 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 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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 15 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 16 130.966 121.7029 107.3311 108.281 125.6322 126.0865 127.7969 106.0964 126.1028 105.7165 118.822 121.3542 119.8238 109.6492 111.0155 108.9104 109.3925 109.0131 108.8265 112.5699 120.6072 126.6809 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 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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 15 16 179.3334 -0.4639 -0.7133 179.4893 1.3345 -179.3627 -178.624 0.6788 0.4561 -179.7478 0.5205 -179.4509 -179.2414 0.7872 132.0417 -106.9702 12.8336 -47.1293 73.8589 -166.3374 -0.4158 -176.3653 178.9023 2.9529 -0.0253 175.6271 0.0855 -179.9145 -175.2492 4.7507 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 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00424 0.01092 0.01266 0.01730 0.01963 0.02266 0.02934 0.04928 0.05460 0.07583 0.07875 0.11759 0.14752 0.15704 0.16011 0.16047 0.16078 0.16315 0.22637 0.22848 0.24263 0.24748 0.25019 0.25203 0.25451 0.29417 0.31028 0.34411 0.34479 0.34957 0.36042 0.36421 0.38468 0.43288 0.44142 0.47591 0.50369 0.56466 0.61908 0.90537 1.03315 -1.82420876e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 2.03953 2.62540 2.55356 2.61285 2.88730 2.76395 2.59719 2.44550 2.25922 2.25142 2.05522 2.05533 2.05664 2.74207 2.30859 2.28247 2.27838 2.11600 1.88880 1.88512 2.21963 2.17843 2.17895 1.82250 2.28174 1.83715 2.07347 2.10273 2.10698 1.92331 1.92359 1.87264 1.90638 1.91877 1.91903 1.99120 2.14612 2.14586 2.04343 2.05222 2.18753 -3.14039 0.00136 0.00061 -3.14082 -0.00042 3.14071 -3.14149 -0.00035 -0.00061 3.14083 0.00048 -3.14103 -3.14092 0.00075 2.10172 -2.07621 0.01300 -1.03929 1.06597 -3.12802 -0.00004 3.14139 3.14106 -0.00070 0.00041 -3.14102 -0.01864 3.12319 3.12278 -0.01858 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 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0.00001 0.00004 -0.00001 0.00003 -0.00004 -0.00003 -0.00005 -0.00004 0.00006 0.00005 -0.00052 -0.00045 -0.00051 -0.00044 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00008 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00007 -0.00001 -0.00000 0.00003 -0.00006 -0.00001 0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00004 -0.00009 -0.00006 -0.00006 -0.00003 -0.00007 0.00010 -0.00009 0.00008 0.00001 -0.00002 -0.00023 -0.00012 -0.00020 -0.00009 0.00007 0.00013 0.00011 -0.00015 -0.00009 -0.00012 -0.00008 -0.00013 0.00011 0.00006 0.00004 0.00009 0.00002 0.00001 -0.00004 -0.00005 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00003 -0.00000 -0.00002 -0.00000 -0.00008 0.00008 -0.00008 0.00008 -0.00004 -0.00007 -0.00012 -0.00011 -0.00009 -0.00008 0.00009 0.00011 0.00012 -0.00011 -0.00010 -0.00009 -0.00011 -0.00016 0.00006 0.00002 0.00010 0.00014 -0.00051 -0.00044 -0.00055 -0.00049 2.03953 2.62541 2.55354 2.61283 2.88732 2.76392 2.59718 2.44550 2.25922 2.25142 2.05521 2.05534 2.05665 2.74207 2.30860 2.28247 2.27839 2.11600 1.88880 1.88512 2.21965 2.17841 2.17899 1.82250 2.28170 1.83715 2.07349 2.10271 2.10699 1.92332 1.92357 1.87267 1.90639 1.91873 1.91903 1.99121 2.14612 2.14586 2.04340 2.05224 2.18755 -3.14042 0.00136 0.00058 -3.14082 -0.00050 3.14079 -3.14157 -0.00027 -0.00066 3.14076 0.00036 -3.14114 -3.14102 0.00066 2.10181 -2.07610 0.01311 -1.03941 1.06587 -3.12811 -0.00015 3.14123 3.14112 -0.00068 0.00051 -3.14088 -0.01914 3.12274 3.12222 -0.01907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.000967 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.717163e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 1.0793 1.3893 1.3513 1.3827 1.5279 1.4626 1.3744 1.2941 1.1955 1.1914 1.0876 1.0876 1.0883 1.451 1.2217 1.2078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 15 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 16 130.5417 121.238 108.2204 108.0094 127.1757 124.8149 124.8444 104.4215 130.734 105.2612 118.8011 120.4778 120.7211 110.1975 110.2138 107.2946 109.2274 109.9373 109.9522 114.0875 122.9639 122.9487 117.0802 117.5835 125.3363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 15 -179.9312 0.078 0.0349 -179.956 -0.0243 179.9497 -179.9941 -0.0202 -0.0351 179.956 0.0277 -179.9679 -179.9617 0.0427 120.4197 -118.9578 0.7446 -59.547 61.0755 -179.2221 -0.0024 179.9883 179.9694 -0.04 0.0236 -179.967 -1.0679 178.9455 178.9219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.8727 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0.00187 -0.05908 -0.01320 -0.07061 0.14947 -0.01137 0.01266 -0.01739 0.00135 0.00708 -0.00185 0.05098 0.01242 0.03873 -0.09907 -0.06212 0.00809 -0.00978 -0.00069 -0.00575 0.00106 -0.00233 -0.00083 0.00028 0.00047 0.00160 -0.00985 -0.00492 0.00133 -0.00220 -0.00185 0.00286 0.00103 0.00024 0.00027 -0.00170 0.00008 -0.00062 -0.00029 -0.00039 0.00048 0.00049 0.00019 0.00039 0.00032 0.00068 0.00677 -0.00480 -0.00150 -0.00337 0.00225 -0.00105 -0.00036 -0.00026 -0.00004 0.00213 -0.00947 -0.00582 0.00173 -0.00429 -0.00244 0.00236 0.00081 -0.00018 0.00004 -0.00263 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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 1.10452 0.88452 0.18452 0.23312 0.21371 0.76963 0.45204 0.52285 0.48730 0.44911 0.25806 0.20555 0.17794 -0.16119 0.03184 0.05196 0.02707 0.01580 0.01357 0.02414 0.01479 0.00994 0.26912 0.48026 0.01361 -0.09125 0.00530 0.00727 0.01266 1.10446 0.88474 0.20112 0.22547 0.20447 0.75325 0.49764 0.52319 0.49228 0.48613 0.32838 0.20796 0.15774 0.09657 -0.04577 -0.02749 -0.09346 0.02247 0.01674 0.01881 0.00956 0.01064 1.09532 0.89600 0.27755 0.25862 0.25972 0.85439 0.63083 0.59763 0.59645 0.63547 0.46753 0.34777 0.35627 -0.19650 -0.04886 -0.02915 -0.06101 0.00762 0.00671 0.01220 0.00701 0.00643 1.09569 0.89548 0.22044 0.28686 0.25352 0.89634 0.51403 0.62894 0.58064 0.81196 0.34781 0.35696 0.30495 -0.10542 -0.04222 -0.01706 -0.04133 0.00948 0.00424 0.00931 0.00782 0.00912 1.13280 0.85404 0.08345 0.18479 0.18836 0.67599 0.18239 0.37237 0.37878 0.46462 0.06158 0.17266 0.18614 0.07702 -0.00190 0.01898 -0.00691 0.01217 0.00766 0.01466 0.01033 0.00879 1.10436 0.88491 0.22186 0.17986 0.23543 0.74102 0.53218 0.45339 0.55188 0.48673 0.30235 0.16609 0.34059 0.14625 -0.00049 -0.00289 0.03279 0.01225 0.00450 0.01187 0.01652 0.01417 0.27114 0.46910 0.02039 -0.01748 0.00531 0.00627 0.01048 0.27114 0.46918 0.01923 -0.01807 0.01354 0.00319 0.00530 0.27163 0.48215 0.04449 0.02105 0.00485 0.00580 0.01147 0.26265 0.55908 0.18853 -0.03554 0.00178 0.00288 0.00912 0.26244 0.55894 0.16838 0.04544 0.00186 0.00897 0.00334 1.10439 0.88490 0.21674 0.22290 0.19571 0.76262 0.52413 0.50496 0.48426 0.30091 0.22355 0.09876 0.00648 0.23353 0.04516 0.06768 0.04288 0.02905 0.02649 0.03302 0.02536 0.01888 1.09574 0.89574 0.23983 0.25324 0.25765 0.90984 0.56989 0.58534 0.60255 0.51451 0.33235 0.17380 0.29784 0.16521 0.01819 0.10176 0.09262 0.03083 0.01958 0.03396 0.03230 0.02931 1.08466 0.90855 0.29124 0.27941 0.37947 1.02817 0.62201 0.60593 0.77776 0.92472 0.42948 0.31797 0.58150 -0.19460 0.01340 -0.02419 -0.00449 0.00266 0.00141 0.00335 0.00544 0.00698 1.08467 0.90852 0.32567 0.29654 0.32629 1.03234 0.68275 0.63601 0.68714 0.92204 0.50736 0.34852 0.41484 -0.21067 0.00360 -0.01584 0.01331 0.00340 0.00252 0.00775 0.00411 0.00322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N B C H H H H H C N O O 0.029230 0.303018 -0.074890 0.021989 -0.027576 -0.078768 -0.435607 0.234792 0.236486 0.158564 0.011494 -0.049357 -0.052387 -0.252085 -0.040808 0.015905 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.420662 -0.411713 -0.399532 -0.392268 -0.355880 -0.040843 -0.002766 0.035406 0.055456 0.060527 2.447280 2.382260 1.623380 2.121159 1.288361 2.330781 1.020565 0.142895 0.142513 0.438683 4.937273942826D+02 -0.3454 5.0931 4.8060 7.0112 -61.1935 -44.9642 -70.0465 12.4652 5.7073 5.4974 -2.4588 13.7705 -11.3118 12.4652 5.7073 5.4974 -405.2763 -159.7193 131.1669 -104.5890 -39.2263 35.0630 -140.9056 -73.9180 45.8459 3.8835 -2222.2016 -927.5948 -1113.1364 -228.5390 -25.8975 -215.1213 197.9300 13.2939 207.8038 -502.6855 -546.2126 -355.8955 61.1737 6.6035 -73.3341 0 -495.439606 3.665E-9 8.142E-6 -1.8280276,10.2380497,-8.4100221,9.2675477,4.2432123,4.0871842 C01 [X(C4H6B1N3O2)] -0.1358942 2.0037955 1.890831 -0.000014447 0.000000859 -0.000008074 0.000001628 0.000001119 0.000000751 -0.000003845 0.000000660 -0.000012405 0.000025140 0.000013365 0.000001197 -0.000001515 0.000009942 -0.000001324 0.000005783 -0.000005474 0.000001722 0.000002505 -0.000017124 -0.000013344 -0.000001525 0.000000791 0.000009643 -0.000004234 -0.000004612 0.000003647 0.000000469 0.000004873 0.000002972 0.000007509 -0.000000146 -0.000006218 0.000001284 0.000001787 -0.000004746 -0.000001757 -0.000002290 0.000022488 -0.000004083 0.000002077 -0.000005920 -0.000007599 0.000003119 0.000014271 -0.000005314 -0.000008946 -0.000004661 132.8727 AuxInfo=1/0/N:7,1,3,13,6,5,4,14,15,16/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:16nC3HC3NN2BCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7017,1.6522,1.0173;2.8266,2.2313,1.9194;3.1801,.3925,.6793;1.9832,2.1249,-.025;2.741,.0969,-.598;4.0408,-.53,1.5411;1.3138,3.425,-.0574;1.6987,4.0252,-.8786;.2415,3.2926,-.1824;1.519,3.9183,.8908;4.3595,-.1655,2.6342;4.3868,-1.593,1.129;2.0512,1.1275,-.968;1.4061,1.2213,-2.2644;.7645,2.2352,-2.4943;1.5454,.2949,-3.0268; Gaussian 16 GINC-IRENE3749 ZOUBRITL NO2_H ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.8727 AuxInfo=1/0/N:7,1,3,13,6,5,4,14,15,16/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:16nC3HC3NN2BCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7017,1.6522,1.0173;2.8266,2.2313,1.9194;3.1801,.3925,.6793;1.9832,2.1249,-.025;2.741,.0969,-.598;4.0408,-.53,1.5411;1.3138,3.425,-.0574;1.6987,4.0252,-.8786;.2415,3.2926,-.1824;1.519,3.9183,.8908;4.3595,-.1655,2.6342;4.3868,-1.593,1.129;2.0512,1.1275,-.968;1.4061,1.2213,-2.2644;.7645,2.2352,-2.4943;1.5454,.2949,-3.0268; NO2_H Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 1.0793 1.3893 1.3513 1.3827 1.5279 1.4626 1.3744 1.2941 1.1955 1.1914 1.0876 1.0876 1.0883 1.451 1.2217 1.2078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 15 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 16 130.5417 121.238 108.2204 108.0094 127.1757 124.8149 124.8444 104.4215 130.734 105.2612 118.8011 120.4778 120.7211 110.1975 110.2138 107.2946 109.2274 109.9373 109.9522 114.0875 122.9639 122.9487 117.0802 117.5835 125.3363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 15 16 -179.9312 0.078 0.0349 -179.956 -0.0243 179.9497 -179.9941 -0.0202 -0.0351 179.956 0.0277 -179.9679 -179.9617 0.0427 120.4197 -118.9578 0.7446 -59.547 61.0755 -179.2221 -0.0024 179.9883 179.9694 -0.04 0.0236 -179.967 -1.0679 178.9455 178.9219 -1.0648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00427 0.00627 0.00735 0.01091 0.01611 0.01953 0.04417 0.04947 0.05574 0.06030 0.06055 0.07888 0.08551 0.10751 0.11362 0.13098 0.13447 0.16657 0.18075 0.18986 0.20516 0.21993 0.23414 0.23954 0.24544 0.27092 0.29128 0.33840 0.34536 0.35133 0.35521 0.36433 0.37446 0.37660 0.41690 0.44533 0.46406 0.55192 0.60931 0.62305 0.83783 Angle between quadratic step and forces= 75.15 degrees. 1 2 0.00025647 0.00000007 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 2.03953 2.62540 2.55356 2.61285 2.88730 2.76395 2.59719 2.44550 2.25922 2.25142 2.05522 2.05533 2.05664 2.74207 2.30859 2.28247 2.27838 2.11600 1.88880 1.88512 2.21963 2.17843 2.17895 1.82250 2.28174 1.83715 2.07347 2.10273 2.10698 1.92331 1.92359 1.87264 1.90638 1.91877 1.91903 1.99120 2.14612 2.14586 2.04343 2.05222 2.18753 -3.14039 0.00136 0.00061 -3.14082 -0.00042 3.14071 -3.14149 -0.00035 -0.00061 3.14083 0.00048 -3.14103 -3.14092 0.00075 2.10172 -2.07621 0.01300 -1.03929 1.06597 -3.12802 -0.00004 3.14139 3.14106 -0.00070 0.00041 -3.14102 -0.01864 3.12319 3.12278 -0.01858 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -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 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00005 -0.00005 0.00005 0.00000 -0.00006 -0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00007 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00000 -0.00005 -0.00001 -0.00032 0.00008 -0.00031 0.00009 -0.00002 -0.00005 -0.00021 -0.00018 -0.00017 -0.00014 0.00021 0.00025 0.00026 -0.00030 -0.00026 -0.00025 -0.00011 -0.00016 0.00032 0.00028 0.00008 0.00013 -0.00072 -0.00064 -0.00077 -0.00069 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00005 -0.00005 0.00005 0.00000 -0.00006 -0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00007 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00000 -0.00005 -0.00001 -0.00032 0.00008 -0.00031 0.00009 -0.00002 -0.00005 -0.00021 -0.00018 -0.00017 -0.00014 0.00021 0.00025 0.00026 -0.00030 -0.00026 -0.00025 -0.00011 -0.00016 0.00032 0.00028 0.00008 0.00013 -0.00072 -0.00064 -0.00077 -0.00069 2.03953 2.62541 2.55354 2.61283 2.88732 2.76391 2.59718 2.44548 2.25921 2.25142 2.05521 2.05534 2.05666 2.74209 2.30859 2.28248 2.27840 2.11599 1.88879 1.88512 2.21968 2.17838 2.17900 1.82250 2.28168 1.83715 2.07351 2.10268 2.10699 1.92334 1.92357 1.87267 1.90641 1.91870 1.91903 1.99121 2.14612 2.14586 2.04340 2.05224 2.18755 -3.14042 0.00136 0.00056 -3.14084 -0.00075 3.14079 3.14139 -0.00026 -0.00063 3.14077 0.00028 -3.14121 -3.14109 0.00060 2.10193 -2.07595 0.01325 -1.03959 1.06571 -3.12827 -0.00015 3.14123 3.14138 -0.00042 0.00049 -3.14089 -0.01936 3.12254 3.12201 -0.01928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.001114 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.129461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 1.0793 1.3893 1.3513 1.3827 1.5279 1.4626 1.3744 1.2941 1.1955 1.1914 1.0876 1.0876 1.0883 1.451 1.2217 1.2078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 15 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 16 130.5417 121.238 108.2204 108.0094 127.1757 124.8149 124.8444 104.4215 130.734 105.2612 118.8011 120.4778 120.7211 110.1975 110.2138 107.2946 109.2274 109.9373 109.9522 114.0875 122.9639 122.9487 117.0802 117.5835 125.3363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 15 -179.9312 0.078 0.0349 -179.956 -0.0243 179.9497 180.0059 -0.0202 -0.0351 179.956 0.0277 -179.9679 -179.9617 0.0427 120.4197 -118.9578 0.7446 -59.547 61.0755 -179.2221 -0.0024 179.9883 179.9694 -0.04 0.0236 -179.967 -1.0679 178.9455 178.9219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.079272 0.000000 1.389301 2.245941 0.000000 1.351287 2.122132 2.220387 0.000000 2.242699 3.301589 1.382659 2.239511 0.000000 2.613419 3.040140 1.527895 3.706110 2.580396 0.000000 2.494731 2.760649 3.636207 1.462619 3.661293 5.062983 0.000000 3.198595 3.509840 4.221136 2.102493 4.073804 5.664803 1.087575 0.000000 3.190972 3.496670 4.217653 2.102742 4.078266 5.658389 1.087636 1.773376 0.000000 2.559214 2.369327 3.903239 2.066436 4.279296 5.154580 1.088328 1.781712 1.781925 0.000000 2.943965 2.933485 2.350277 4.238409 3.624307 1.195529 5.423310 6.081185 6.070364 5.271138 0.000000 3.658387 4.205285 2.366530 4.575178 2.923586 1.191401 6.002598 6.543703 6.540055 6.217329 2.074612 0.000000 2.154056 3.187038 2.128008 1.374376 1.294105 3.605768 2.579080 2.920426 2.929131 3.395150 4.469448 4.153762 0.000000 3.554386 4.532386 3.535457 2.482868 2.413058 4.948788 3.120240 3.141305 3.159336 4.152331 5.885727 5.321666 1.451040 0.000000 4.052576 4.871661 4.393433 2.755849 3.474791 5.887659 2.766937 2.585977 2.595467 3.854981 6.707318 6.395636 2.282965 1.221655 0.000000 4.419691 5.464082 4.051753 3.542813 2.714280 5.269979 4.320729 4.307335 4.333254 5.336397 6.338551 5.376624 2.277593 1.207829 2.158271 0.000000 2.4036599 1.1630116 0.7876786 1 -495.439605979 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1266646641. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.60D-14 1.96D-09 XBig12= 4.44D+01 3.52D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.60D-14 1.96D-09 XBig12= 8.19D+00 6.04D-01. 48 vectors produced by pass 2 Test12= 1.60D-14 1.96D-09 XBig12= 1.69D-01 5.85D-02. 48 vectors produced by pass 3 Test12= 1.60D-14 1.96D-09 XBig12= 2.37D-03 8.98D-03. 48 vectors produced by pass 4 Test12= 1.60D-14 1.96D-09 XBig12= 2.50D-05 6.51D-04. 48 vectors produced by pass 5 Test12= 1.60D-14 1.96D-09 XBig12= 1.92D-07 4.53D-05. 47 vectors produced by pass 6 Test12= 1.60D-14 1.96D-09 XBig12= 1.34D-09 3.87D-06. 25 vectors produced by pass 7 Test12= 1.60D-14 1.96D-09 XBig12= 9.99D-12 3.21D-07. 3 vectors produced by pass 8 Test12= 1.60D-14 1.96D-09 XBig12= 6.96D-14 2.61D-08. 1 vectors produced by pass 9 Test12= 1.60D-14 1.96D-09 XBig12= 2.32D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 364 with 51 vectors. Isotropic polarizability for W= 0.000000 106.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.420662 -0.411713 -0.399532 -0.392268 -0.355880 -0.040843 -0.002766 0.035406 0.055456 0.060527 2.447280 2.382260 1.623380 2.121158 1.288361 2.330782 1.020565 0.142895 0.142513 0.438684 4.937273941471D+02 PT15490.900S 2021-03-13T17:18:35.000 -10.41434 -10.35929 -10.35030 -10.31442 -6.85807 -1.37373 -1.19385 -1.17669 -1.03736 -0.93450 -0.86363 -0.81328 -0.74232 -0.69402 -0.66681 -0.66598 -0.62848 -0.61512 -0.59289 -0.58739 -0.55503 -0.52647 -0.51975 -0.46159 -0.43070 -0.42116 -0.42066 -0.41171 -0.39953 -0.39227 -0.35588 -0.04084 -0.00277 0.03541 0.05546 0.06053 0.06088 0.07853 0.08049 0.08437 0.09945 0.10270 0.10743 0.11589 0.12662 0.13184 0.13300 0.14858 0.15027 0.15769 0.16693 0.16717 0.17099 0.17764 0.18324 0.18693 0.19608 0.20957 0.21175 0.22476 0.23037 0.23417 0.24063 0.24497 0.25406 0.25739 0.26098 0.26520 0.26667 0.27993 0.28245 0.29774 0.30452 0.31382 0.32089 0.32809 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2.81794 2.85930 2.87025 2.87307 2.89290 2.90592 2.94784 2.95791 2.97813 2.99769 3.01693 3.05031 3.05410 3.13494 3.18544 3.20040 3.21441 3.42959 3.45530 3.46905 3.47974 3.63108 3.66362 3.70293 3.77199 3.80899 3.84048 3.87033 3.87628 3.90426 3.97433 4.00589 4.01602 4.17511 4.51810 4.62511 4.68985 4.97211 5.06048 5.08394 5.11512 5.21050 5.30675 5.34501 5.86855 6.35817 14.76377 23.92210 23.95345 24.05610 24.19210 35.51401 35.63937 35.84056 50.02370 50.13166 32 33 34 35 36 37 38 39 40 41 O|O|O|O|O|V|V|V|V|V -0.42066 -0.41171 -0.39953 -0.39227 -0.35588 -0.04084 -0.00277 0.03541 0.05546 0.06053 0.00010 0.00977 -0.00023 -0.01695 -0.00006 -0.00004 -0.00002 -0.01048 0.00744 -0.00023 0.00017 0.01588 -0.00038 -0.02737 -0.00009 -0.00006 -0.00003 -0.01719 0.01199 -0.00045 0.00648 -0.01774 0.06712 0.02407 -0.11119 0.02559 0.11991 0.00332 -0.00595 0.03129 0.00183 0.04069 0.03248 -0.06999 -0.05608 0.01308 0.06043 0.01351 -0.01103 0.01156 -0.00142 0.00042 -0.03080 -0.02450 0.05122 -0.01199 -0.05542 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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 1.10452 0.88452 0.18452 0.23312 0.21371 0.76963 0.45204 0.52285 0.48730 0.44911 0.25806 0.20555 0.17794 -0.16119 0.03184 0.05196 0.02707 0.01580 0.01357 0.02414 0.01479 0.00994 0.26912 0.48026 0.01361 -0.09125 0.00530 0.00727 0.01266 1.10446 0.88474 0.20112 0.22547 0.20447 0.75325 0.49764 0.52319 0.49228 0.48613 0.32838 0.20796 0.15774 0.09657 -0.04577 -0.02749 -0.09346 0.02247 0.01674 0.01881 0.00956 0.01064 1.09532 0.89600 0.27755 0.25862 0.25972 0.85439 0.63083 0.59763 0.59645 0.63547 0.46753 0.34777 0.35627 -0.19650 -0.04886 -0.02915 -0.06101 0.00762 0.00671 0.01220 0.00701 0.00643 1.09569 0.89548 0.22044 0.28686 0.25352 0.89634 0.51403 0.62894 0.58064 0.81196 0.34781 0.35696 0.30495 -0.10542 -0.04222 -0.01706 -0.04133 0.00948 0.00424 0.00931 0.00782 0.00912 1.13280 0.85404 0.08345 0.18479 0.18836 0.67599 0.18239 0.37237 0.37878 0.46462 0.06158 0.17266 0.18614 0.07702 -0.00190 0.01898 -0.00691 0.01217 0.00766 0.01466 0.01033 0.00879 1.10436 0.88491 0.22186 0.17986 0.23543 0.74102 0.53218 0.45339 0.55188 0.48673 0.30235 0.16609 0.34059 0.14625 -0.00049 -0.00289 0.03279 0.01225 0.00450 0.01187 0.01652 0.01417 0.27114 0.46910 0.02039 -0.01748 0.00531 0.00627 0.01048 0.27114 0.46918 0.01923 -0.01807 0.01354 0.00319 0.00530 0.27163 0.48215 0.04449 0.02105 0.00485 0.00580 0.01147 0.26265 0.55908 0.18853 -0.03554 0.00178 0.00288 0.00912 0.26244 0.55894 0.16838 0.04544 0.00186 0.00897 0.00334 1.10439 0.88490 0.21674 0.22290 0.19571 0.76262 0.52413 0.50496 0.48426 0.30091 0.22355 0.09876 0.00648 0.23353 0.04516 0.06768 0.04288 0.02905 0.02649 0.03302 0.02536 0.01888 1.09574 0.89574 0.23983 0.25324 0.25765 0.90984 0.56989 0.58534 0.60255 0.51451 0.33235 0.17380 0.29784 0.16521 0.01819 0.10176 0.09262 0.03083 0.01958 0.03396 0.03230 0.02931 1.08466 0.90855 0.29124 0.27941 0.37947 1.02817 0.62201 0.60593 0.77776 0.92472 0.42948 0.31797 0.58150 -0.19460 0.01340 -0.02419 -0.00449 0.00266 0.00141 0.00335 0.00544 0.00698 1.08467 0.90852 0.32567 0.29654 0.32629 1.03234 0.68275 0.63601 0.68714 0.92204 0.50736 0.34852 0.41484 -0.21067 0.00360 -0.01584 0.01331 0.00340 0.00252 0.00775 0.00411 0.00322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N B C H H H H H C N O O 0.029229 0.303018 -0.074890 0.021989 -0.027576 -0.078768 -0.435607 0.234792 0.236486 0.158564 0.011494 -0.049357 -0.052388 -0.252084 -0.040808 0.015905 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 13 14 15 16 C C N N B C C N O O 0.332247 -0.074890 0.021989 -0.027576 -0.116630 0.194235 -0.052388 -0.252084 -0.040808 0.015905 -0.00000 85.823 -29.883 113.115 30.652 -2.166 120.959 82.587 -25.870 115.078 19.343 4.872 108.068 -12.5275 -10.1352 -0.0004 -0.0002 0.0005 13.0931 32.1888 141.6857 169.7348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5807 141.6794 169.7305 203.6066 224.2332 288.2226 301.2926 353.5617 382.2267 434.2973 571.1761 621.4733 641.0013 689.7133 763.1274 768.8491 853.4927 871.7498 891.9305 1004.8929 1026.5431 1100.1898 1155.5564 1184.6696 1205.6412 1243.3769 1316.0863 1395.7771 1431.1513 1463.0399 1482.4959 1488.7181 1516.4775 1538.6246 1592.6375 1661.9629 2579.1585 2668.6879 3092.8889 3187.6202 3189.6441 3275.2846 8.5132 4.0108 3.0461 3.6457 1.0789 3.4597 3.5041 1.2396 4.0899 8.9249 4.5639 4.5375 4.1289 5.7140 12.3402 5.8135 1.6270 1.4565 7.6663 1.4367 4.7789 1.5622 1.3217 1.4651 3.6479 1.4750 7.0816 4.8188 6.0232 2.4929 1.8202 1.0813 1.2928 4.8731 5.4067 13.1156 1.0576 1.1268 1.0318 1.1069 1.1070 1.1000 0.0047 0.0474 0.0517 0.0890 0.0320 0.1693 0.1874 0.0913 0.3520 0.9918 0.8773 1.0326 0.9996 1.6015 4.2341 2.0248 0.6983 0.6521 3.5933 0.8548 2.9671 1.1141 1.0398 1.2114 3.1241 1.3435 7.2269 5.5313 7.2685 3.1440 2.3570 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