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 0 136.906 AuxInfo=1/0/N:13,16,8,12,15,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,9.2,10.2/rA:17nC3HC3NN2N2BCHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s13;s7;s15;s16;/rC:2.6088,1.6131,1.1696;2.6525,2.1237,2.1178;3.1544,.4138,.7423;1.942,2.0941,.1163;2.0544,1.2529,-.9364;2.7714,.2534,-.5691;4.0155,-.5831,1.5266;1.2161,3.3429,-.0223;1.8883,4.1351,-.3537;.4295,3.1981,-.7599;.7757,3.6076,.9377;4.5294,-1.8642,.8861;4.9422,-2.8822,.3869;5.3022,-3.7791,-.0624;4.3662,-.2813,2.9839;4.6379,-.0343,4.1336;4.8844,.1726,5.1499; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCCH-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBCCH/Reactant/MeQHBCCH. chk=MeQHBCCH-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 MeQHBCCH NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBCCH-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 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 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0.000000 1.077797 0.000000 1.385107 2.251075 0.000000 1.336211 2.124075 2.164550 0.000000 2.207341 3.231726 2.175379 1.352196 0.000000 2.213256 3.275923 1.375624 2.132169 1.283799 0.000000 2.632386 3.087664 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-0.03078 0.02104 -0.00921 0.19394 -0.09158 0.15423 0.00484 -0.04316 -0.07899 0.00340 -0.01791 0.01321 0.00268 -0.00312 0.05794 -0.01911 -0.01413 0.02762 0.04906 0.00224 0.01636 -0.00066 -0.01300 -0.01258 0.00003 -0.00155 0.03890 -0.00171 0.00092 0.01692 0.00834 0.09681 0.18958 -0.08935 -0.12477 -0.07474 -0.01178 -0.06325 -0.19117 0.04825 -0.01675 0.07301 -0.05840 0.15373 -0.07067 0.12742 0.00356 -0.03567 -0.11106 0.01794 0.00602 0.06943 -0.05964 -0.00366 0.04473 -0.00590 -0.01841 0.02333 0.06818 0.16657 0.17479 0.17640 -0.24472 0.21640 0.02218 -0.79152 0.70014 -0.00412 0.13522 -19.05936 -15.38093 -19.08514 18.80916 -0.02475 -0.01491 0.01968 -0.03257 -0.00233 -0.12444 1.58274 1.36884 1.85968 -1.52513 0.01035 -0.00810 0.06039 -0.01510 -0.00218 -0.07346 1.27500 1.19266 1.66768 -1.10756 -0.05161 0.00045 0.15172 -0.11334 -0.00107 0.01480 6.45428 5.70253 7.81409 -6.00640 0.00081 -0.00750 0.00230 0.00147 -0.00311 0.00469 -0.00175 -0.00095 -0.00330 0.00306 0.00750 0.01103 0.00714 0.00142 0.00457 -0.00685 0.00017 -0.00244 -0.00051 -0.00013 -0.01271 0.00600 -0.01036 -0.00019 0.00245 -0.00363 -0.00250 -0.00180 0.00031 0.00378 0.00435 0.00157 0.00379 0.00028 0.00058 -0.00052 0.00083 -0.00092 0.00021 -0.00112 -0.00169 0.00412 -0.00128 -0.00004 0.00174 -0.00280 0.00001 -0.00037 -0.00024 0.00029 0.00272 0.00004 -0.00348 -0.00510 0.00009 0.00000 0.00593 0.00248 0.00348 -0.00083 0.00496 0.00001 -0.00808 -0.00982 0.00015 0.00009 0.04481 0.03103 0.05025 -0.01436 0.00171 0.00014 -0.00435 0.00086 0.00003 0.00024 -0.52777 -0.50103 -0.74140 0.50571 0.00894 0.00046 -0.02123 0.00187 0.00148 0.00438 -3.64959 -3.54528 -5.30895 3.41696 -0.00701 -0.00972 -0.00543 -0.00020 -0.00459 -0.01145 -0.00124 -0.00442 -0.00065 0.00012 0.01150 -0.00551 0.00976 0.00075 -0.00260 -0.00665 -0.00215 -0.00301 -0.00070 0.00276 -0.00122 0.00348 0.00036 0.00128 0.00162 0.00414 -0.00725 -0.00517 -0.01024 0.00551 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 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10444 0.88457 0.18869 0.22743 0.22251 0.76413 0.46062 0.51701 0.49548 0.45879 0.25660 0.21163 0.17806 -0.03346 0.06969 0.08772 0.09286 0.01612 0.01446 0.02359 0.01461 0.00856 0.26820 0.47611 0.01786 -0.06748 0.00518 0.00672 0.01368 1.10442 0.88466 0.20304 0.22446 0.20885 0.75560 0.50030 0.52319 0.49385 0.48821 0.33632 0.24704 0.15116 0.02817 0.10267 0.28754 0.09312 0.02153 0.01607 0.01834 0.00827 0.00980 1.09539 0.89597 0.27844 0.25864 0.25228 0.87012 0.63179 0.59974 0.58573 0.60852 0.46295 0.35178 0.28796 -0.23556 -0.06522 -0.06496 -0.07741 0.01181 0.00985 0.01484 0.00747 0.00742 1.09596 0.89540 0.24126 0.21659 0.27340 0.93720 0.55493 0.51612 0.61858 0.80549 0.35427 0.18958 0.28892 -0.24013 0.03261 0.02566 0.07137 0.01064 0.00963 0.01937 0.01027 0.00948 1.09582 0.89547 0.21508 0.26589 0.26532 0.91781 0.50692 0.59856 0.60242 0.79785 0.32974 0.32598 0.30366 0.07794 -0.02475 -0.03313 -0.05012 0.01260 0.00607 0.00939 0.00993 0.01079 1.13257 0.85388 0.10378 0.17395 0.19059 0.67251 0.24857 0.37717 0.41311 0.25252 0.03207 -0.04101 -0.08276 0.05360 0.01347 0.03703 0.01607 0.03017 0.02096 0.03415 0.01956 0.01900 1.10433 0.88495 0.21715 0.18927 0.23334 0.73981 0.52203 0.47134 0.55057 0.48314 0.28981 0.17807 0.33331 0.09912 0.02146 -0.00619 -0.00633 0.01057 0.01045 0.00653 0.01171 0.01906 0.27084 0.47611 0.02028 -0.00732 0.00736 0.00853 0.00598 0.26994 0.46918 0.02964 0.00044 0.00940 0.00341 0.00920 0.27082 0.47968 0.04478 -0.00101 0.00651 0.00425 0.01142 1.10465 0.88370 0.19123 0.25022 0.19374 0.77402 0.44722 0.49024 0.43942 0.60267 0.32023 0.13476 0.28582 -0.10905 -0.02183 -0.06327 -0.02524 0.00704 0.00235 0.01033 0.00652 0.00804 1.10472 0.88308 0.18348 0.24624 0.20577 0.78348 0.42252 0.46485 0.46033 0.61640 0.30202 0.22171 0.32193 -0.08765 0.03538 0.11822 0.06241 0.00486 0.00298 0.00845 0.00826 0.00800 0.26064 0.48399 -0.00787 -0.07459 0.00731 0.01293 0.00860 1.10467 0.88370 0.18407 0.17961 0.27020 0.77399 0.43996 0.42728 0.50581 0.61639 0.33915 0.34153 0.07765 -0.15175 -0.03139 -0.01318 -0.29155 0.00991 0.00968 0.01261 0.00153 0.00083 1.10471 0.88311 0.17924 0.19022 0.26669 0.78184 0.42318 0.44766 0.47792 0.61453 0.31394 0.34420 0.18615 0.30904 0.02334 0.03879 0.11758 0.01213 0.00952 0.00900 0.00086 0.00095 0.26052 0.48355 -0.00698 -0.07075 0.00684 0.00719 0.01479 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N N B C H H H C C H C C H -0.264091 0.279732 -0.706616 0.212435 0.063417 -0.139269 0.429040 -0.363514 0.218231 0.208798 0.183543 0.067173 -0.377449 0.308999 0.309304 -0.734577 0.304843 -0.00000 alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.380076 -0.374465 -0.369116 -0.363994 -0.351596 -0.031151 0.036499 0.045964 0.046876 0.051985 1.337643 1.134832 1.416019 1.826210 1.352503 1.068267 0.129385 1.032310 0.474548 0.103304 4.575133785410D+02 -1.2754 4.3700 3.3681 5.6628 -67.5846 -42.5795 -56.8051 3.6316 8.9064 7.7337 -11.9282 13.0769 -1.1487 3.6316 8.9064 7.7337 -635.0594 -42.3166 -106.1581 -153.5871 -32.5123 -36.4574 -166.8852 -5.8069 -64.4680 28.4730 -4808.3782 -979.3037 -807.4668 50.2905 -752.1060 64.7248 94.6548 -435.7618 120.2881 -783.1291 -782.2468 -438.5351 140.1248 -313.2564 125.5726 GINC-IRENE3321 ZOUBRITL 2021-03-15T00:00:00.000 0 MeQHBCCH NBO 0 1 Version=ES64L-G16RevC.01 HF=-459.2736309 RMSD=4.557e-09 Dipole=-0.5017913,1.7192714,1.3251094 Quadrupole=-8.8683328,9.7223733,-0.8540406,2.6999945,6.6216878,5.749845 PG=C01 [X(C7H6B1N3)] 0 2.6087534431 1.6130854594 1.1696126756 0 2.6525036217 2.1236722696 2.1177868135 0 3.154378171 0.4138115373 0.7423457296 0 1.941979116 2.0941159282 0.1162937373 0 2.0544373363 1.2529413999 -0.9364227789 0 2.7714250543 0.2533628884 -0.569120358 0 4.015503986 -0.5830620392 1.5266099761 0 1.2160834104 3.342948712 -0.0222626734 0 1.8883261121 4.135101612 -0.3537467945 0 0.429457748 3.1980698803 -0.759849631 0 0.7757205539 3.6076286059 0.9376778126 0 4.529363932 -1.8641871891 0.8860625347 0 4.9421521079 -2.8821559951 0.386904111 0 5.3022496863 -3.7790726255 -0.0624094525 0 4.3661795292 -0.2812886253 2.9838536683 0 4.6378827264 -0.0343014536 4.1336334324 0 4.8844042253 0.1726464947 5.1498711271 Gaussian 16 GINC-IRENE3816 ZOUBRITL MeQHBCCH 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,ChelpG) optcyc=300 scfcyc=300 136.906 0 1 AuxInfo=1/0/N:13,16,8,12,15,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,9.2,10.2/rA:17nC3HC3NN2N2BCHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s13;s7;s15;s16;/rC:2.5973,1.677,1.1662;2.6355,2.2234,2.0932;3.1513,.4569,.7823;1.9403,2.1153,.0997;2.0556,1.2308,-.9301;2.7681,.253,-.5317;3.9976,-.5163,1.5493;1.1744,3.3364,-.0809;1.8563,4.1818,-.1604;.5785,3.2555,-.9887;.522,3.4662,.78;4.5162,-1.913,.8403;4.8919,-2.9246,.3268;5.2254,-3.8227,-.1291;4.4429,-.2586,3.117;4.7655,-.0719,4.2524;5.0519,.0939,5.2605; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCCH.log nprocshared=64 mem=60GB chk=MeQHBCCH.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 6/15=8,20=3,28=1,96=20/1,2 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 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBCCH Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 7 7 8 8 8 12 13 15 16 2 3 4 6 7 5 8 6 12 15 9 10 11 13 14 16 17 1.0767 1.3939 1.327 1.3838 1.5006 1.3623 1.4526 1.2737 1.65 1.65 1.0891 1.0889 1.088 1.195 1.061 1.195 1.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 15 15 9 10 11 10 11 11 131.8504 122.8098 105.3398 106.2831 130.6228 123.0939 110.5565 129.6836 119.7598 108.0191 109.8015 120.4395 122.4514 117.108 109.3601 109.2542 108.5512 109.8432 109.912 109.8961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 7 12 7 15 7 12 7 15 12 13 15 16 12 13 15 16 13 14 16 17 13 14 16 17 6 5 2 2 6 5 2 2 -1 -1 -1 -1 -2 -2 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 6 7 6 7 5 8 5 8 5 5 12 15 12 15 6 6 9 10 11 9 10 11 3 179.9315 0.1091 -0.0197 -179.8421 -179.9346 0.1833 0.0221 -179.8599 0.0106 179.8497 179.5347 -0.082 -0.2619 -179.8786 -0.0162 179.8792 73.4697 -166.2757 -46.4438 -106.4031 13.8515 133.6834 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.01141 0.01387 0.01823 0.02207 0.02415 0.03054 0.03946 0.04047 0.04106 0.04501 0.05043 0.05710 0.06648 0.07308 0.07601 0.07732 0.07910 0.12722 0.14762 0.16107 0.16168 0.17042 0.18634 0.21078 0.23559 0.24764 0.25292 0.27642 0.34228 0.34890 0.35051 0.35274 0.35731 0.36502 0.38392 0.38417 0.39880 0.43952 0.46603 0.50882 0.62000 0.68541 1.07379 1.09078 -1.49115279e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03674 2.61747 2.52507 2.59955 2.89712 2.55528 2.74219 2.42603 2.87564 2.88924 2.06084 2.05607 2.05751 2.28009 2.01414 2.28088 2.01443 2.29904 2.14504 1.83910 1.86023 2.24780 2.17514 1.92650 2.25842 2.09744 1.88396 1.91497 2.11972 2.08067 2.08280 1.92388 1.88788 1.90429 1.91381 1.91848 1.91521 3.15024 3.13239 3.13317 3.15378 3.14081 3.14179 3.14173 3.14137 3.13904 0.00200 0.00175 -3.13529 -3.14112 0.04471 -0.00336 -3.10071 0.00051 3.13779 3.13959 -0.00319 0.00330 -3.13948 0.00379 3.10584 1.53497 -2.65592 -0.57330 -1.55866 0.53364 2.61626 -0.00256 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 0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00019 0.00019 0.00019 0.00022 0.00022 0.00022 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00004 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00007 -0.00007 -0.00003 -0.00004 -0.00019 0.00005 -0.00010 0.00006 0.00003 -0.00010 -0.00010 -0.00005 -0.00006 -0.00002 0.00012 0.00010 0.00010 0.00011 -0.00007 -0.00006 -0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00007 -0.00007 -0.00003 -0.00004 -0.00016 0.00005 -0.00007 0.00006 0.00003 -0.00009 -0.00009 -0.00004 -0.00005 -0.00001 0.00010 0.00028 0.00029 0.00030 0.00015 0.00016 0.00017 -0.00003 2.03674 2.61748 2.52505 2.59955 2.89714 2.55528 2.74221 2.42602 2.87564 2.88923 2.06084 2.05607 2.05751 2.28009 2.01414 2.28088 2.01443 2.29903 2.14503 1.83911 1.86022 2.24779 2.17516 1.92651 2.25842 2.09745 1.88396 1.91498 2.11968 2.08067 2.08283 1.92387 1.88788 1.90427 1.91382 1.91848 1.91523 3.15023 3.13239 3.13314 3.15379 3.14082 3.14179 3.14174 3.14138 3.13907 0.00206 0.00168 -3.13532 -3.14116 0.04455 -0.00331 -3.10079 0.00058 3.13782 3.13951 -0.00328 0.00326 -3.13953 0.00377 3.10594 1.53525 -2.65563 -0.57300 -1.55851 0.53380 2.61643 -0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000250 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.483457e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 7 7 8 8 8 12 13 15 16 2 3 4 6 7 5 8 6 12 15 9 10 11 13 14 16 17 1.0778 1.3851 1.3362 1.3756 1.5331 1.3522 1.4511 1.2838 1.5217 1.5289 1.0905 1.088 1.0888 1.2066 1.0658 1.207 1.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 15 15 9 10 11 10 11 11 131.725 122.9016 105.373 106.5835 128.7895 124.6265 110.3805 129.398 120.1745 107.9427 109.7199 121.4512 119.2134 119.3354 110.2302 108.1675 109.1079 109.6534 109.921 109.7335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 7 12 7 15 7 12 7 12 13 15 16 12 13 15 13 14 16 17 13 14 16 6 5 2 2 6 5 2 -1 -1 -1 -1 -2 -2 -2 180.4956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4729 179.5173 180.6981 179.9554 180.0111 180.0077 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 7 6 7 5 8 5 8 5 5 12 15 12 15 6 6 9 10 11 9 10 11 179.8535 0.1144 0.1002 -179.639 -179.9731 2.5614 -0.1924 -177.6579 0.0295 179.7824 179.8855 -0.1827 0.1894 -179.8789 0.2169 177.9515 87.9472 -152.173 -32.8479 -89.3044 30.5753 149.9005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:13,16,8,12,15,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,9.2,10.2/rA:17nC3HC3NN2N2BCHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s13;s7;s15;s16;/rC:2.5973,1.677,1.1661;2.6355,2.2234,2.0932;3.1513,.4569,.7823;1.9403,2.1153,.0997;2.0556,1.2308,-.9301;2.7681,.253,-.5317;3.9976,-.5163,1.5493;1.1744,3.3364,-.0809;1.8563,4.1818,-.1604;.5785,3.2555,-.9887;.522,3.4662,.78;4.5162,-1.913,.8403;4.8919,-2.9246,.3268;5.2254,-3.8227,-.1291;4.4429,-.2585,3.117;4.7655,-.0719,4.2524;5.0519,.0939,5.2605; 0.000000 1.076743 0.000000 1.393908 2.259445 0.000000 1.327028 2.113965 2.163947 0.000000 2.210565 3.234410 2.175223 1.362349 0.000000 2.222535 3.284818 1.383835 2.133522 1.273724 0.000000 2.630270 3.107595 1.500564 3.641302 3.601542 2.536595 0.000000 2.516549 2.846023 3.597818 1.452640 2.435318 3.499970 5.046855 0.000000 2.929644 3.085621 4.054701 2.084519 3.056215 4.050249 5.438808 1.089097 0.000000 3.348199 3.846331 4.193774 2.083076 2.506897 3.744038 5.688417 1.088940 1.782432 0.000000 2.767184 2.781350 3.996179 2.073530 3.205207 4.134034 5.341556 1.087987 1.782404 1.782102 0.000000 4.083737 4.713487 2.735498 4.838516 4.367236 3.103282 1.650000 6.290644 6.724859 6.750153 6.700303 0.000000 5.210016 5.891781 3.830329 5.844967 5.185711 3.917249 2.845000 7.292794 7.742925 7.650426 7.755241 1.195000 0.000000 6.231493 6.942736 4.842256 6.789988 6.018913 4.776207 3.906000 8.225854 8.684701 8.510778 8.722218 2.256000 1.061000 0.000000 3.310398 3.236550 2.762478 4.582845 4.929151 4.047254 1.650000 5.816619 6.094996 6.643737 5.891474 2.815336 3.885173 4.883935 0.000000 4.157494 3.803622 3.863572 5.478169 5.991549 5.194547 2.845000 6.579451 6.784547 7.488085 6.525570 3.885173 4.854322 5.786032 1.195000 0.000000 5.029416 4.517274 4.878380 6.356235 6.970897 6.228245 3.906000 7.353812 7.503926 8.310188 7.208840 4.883935 5.786032 6.664668 2.256000 1.061000 0.000000 1.8188839 0.6998087 0.5069945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 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0.01213 0.00952 0.00900 0.00086 0.00095 0.26052 0.48355 -0.00698 -0.07075 0.00684 0.00719 0.01479 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N N B C H H H C C H C C H -0.264091 0.279732 -0.706616 0.212435 0.063417 -0.139268 0.429040 -0.363514 0.218231 0.208798 0.183543 0.067173 -0.377449 0.308999 0.309305 -0.734578 0.304843 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.380076 -0.374465 -0.369116 -0.363994 -0.351596 -0.031151 0.036499 0.045964 0.046876 0.051985 1.337643 1.134832 1.416020 1.826210 1.352503 1.068267 0.129385 1.032311 0.474547 0.103304 4.575133785998D+02 -1.2754 4.3700 3.3681 5.6628 -67.5846 -42.5795 -56.8051 3.6316 8.9064 7.7337 -11.9282 13.0769 -1.1487 3.6316 8.9064 7.7337 -635.0594 -42.3166 -106.1581 -153.5872 -32.5123 -36.4574 -166.8852 -5.8069 -64.4680 28.4730 -4808.3784 -979.3037 -807.4669 50.2906 -752.1061 64.7249 94.6548 -435.7619 120.2881 -783.1292 -782.2469 -438.5351 140.1248 -313.2564 125.5726 0 -459.2736309 6.6E-9 4.678E-6 -8.8683324,9.7223738,-0.8540414,2.6999968,6.621686,5.749845 C01 [X(C7H6B1N3)] -0.5017913 1.7192716 1.3251093 -0.000013498 -0.000000699 -0.000004774 0.000002089 0.000000814 0.000000714 -0.000002740 0.000004315 -0.000012638 0.000011480 -0.000000078 0.000005039 0.000006889 -0.000001457 0.000001750 -0.000004691 0.000001647 -0.000001627 0.000007610 -0.000001597 0.000015170 -0.000007777 0.000005286 0.000002295 0.000000271 -0.000000025 0.000002795 0.000001043 -0.000000150 0.000000154 0.000000978 -0.000000592 0.000001318 -0.000001277 0.000000261 -0.000005119 0.000002223 -0.000001707 -0.000002568 0.000001521 0.000001144 -0.000002771 -0.000000614 -0.000002989 -0.000001878 -0.000001785 -0.000001117 0.000001447 -0.000001721 -0.000003056 0.000000696 136.906 AuxInfo=1/0/N:13,16,8,12,15,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,9.2,10.2/rA:17nC3HC3NN2N2BCHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s13;s7;s15;s16;/rC:2.6088,1.6131,1.1696;2.6525,2.1237,2.1178;3.1544,.4138,.7423;1.942,2.0941,.1163;2.0544,1.2529,-.9364;2.7714,.2534,-.5691;4.0155,-.5831,1.5266;1.2161,3.3429,-.0223;1.8883,4.1351,-.3537;.4295,3.1981,-.7598;.7757,3.6076,.9377;4.5294,-1.8642,.8861;4.9422,-2.8822,.3869;5.3022,-3.7791,-.0624;4.3662,-.2813,2.9839;4.6379,-.0343,4.1336;4.8844,.1726,5.1499; Gaussian 16 GINC-IRENE3816 ZOUBRITL MeQHBCCH 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 0 136.906 AuxInfo=1/0/N:13,16,8,12,15,1,3,7,6,5,4/E:(1,2)(4,5)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,9.2,10.2/rA:17nC3HC3NN2N2BCHHHC2C2HC2C2H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s13;s7;s15;s16;/rC:2.6088,1.6131,1.1696;2.6525,2.1237,2.1178;3.1544,.4138,.7423;1.942,2.0941,.1163;2.0544,1.2529,-.9364;2.7714,.2534,-.5691;4.0155,-.5831,1.5266;1.2161,3.3429,-.0223;1.8883,4.1351,-.3537;.4295,3.1981,-.7599;.7757,3.6076,.9377;4.5294,-1.8642,.8861;4.9422,-2.8822,.3869;5.3022,-3.7791,-.0624;4.3662,-.2813,2.9839;4.6379,-.0343,4.1336;4.8844,.1726,5.1499; MeQHBCCH 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 R17 1 1 1 3 3 4 4 5 7 7 8 8 8 12 13 15 16 2 3 4 6 7 5 8 6 12 15 9 10 11 13 14 16 17 1.0778 1.3851 1.3362 1.3756 1.5331 1.3522 1.4511 1.2838 1.5217 1.5289 1.0905 1.088 1.0888 1.2066 1.0658 1.207 1.066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 15 15 9 10 11 10 11 11 131.725 122.9016 105.373 106.5835 128.7895 124.6265 110.3805 129.398 120.1745 107.9427 109.7199 121.4512 119.2134 119.3354 110.2302 108.1675 109.1079 109.6534 109.921 109.7335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 7 12 7 15 7 12 7 15 12 13 15 16 12 13 15 16 13 14 16 17 13 14 16 17 6 5 2 2 6 5 2 2 -1 -1 -1 -1 -2 -2 -2 -2 180.4956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4729 179.5173 180.6981 179.9554 180.0111 180.0077 179.9874 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 6 7 6 7 5 8 5 8 5 5 12 15 12 15 6 6 9 10 11 9 10 11 3 179.8535 0.1144 0.1002 -179.639 -179.9731 2.5614 -0.1924 -177.6579 0.0295 179.7824 179.8855 -0.1827 0.1894 -179.8789 0.2169 177.9515 87.9472 -152.173 -32.8479 -89.3044 30.5753 149.9005 -0.1469 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00721 0.00924 0.01038 0.01768 0.02758 0.04042 0.04226 0.04610 0.04624 0.05434 0.05693 0.05971 0.05998 0.06210 0.06748 0.07486 0.07967 0.09941 0.11988 0.13220 0.13443 0.14049 0.14885 0.17903 0.19088 0.21281 0.27189 0.27520 0.27974 0.31053 0.34228 0.34913 0.35214 0.35760 0.37726 0.38021 0.40824 0.40866 0.43049 0.43942 0.54404 0.59761 1.07386 1.07580 Angle between quadratic step and forces= 81.91 degrees. 1 2 0.00020280 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03674 2.61747 2.52507 2.59955 2.89712 2.55528 2.74219 2.42603 2.87564 2.88924 2.06084 2.05607 2.05751 2.28009 2.01414 2.28088 2.01443 2.29904 2.14504 1.83910 1.86023 2.24780 2.17514 1.92650 2.25842 2.09744 1.88396 1.91497 2.11972 2.08067 2.08280 1.92388 1.88788 1.90429 1.91381 1.91848 1.91521 3.15024 3.13239 3.13317 3.15378 3.14081 3.14179 3.14173 3.14137 3.13904 0.00200 0.00175 -3.13529 -3.14112 0.04471 -0.00336 -3.10071 0.00051 3.13779 3.13959 -0.00319 0.00330 -3.13948 0.00379 3.10584 1.53497 -2.65592 -0.57330 -1.55866 0.53364 2.61626 -0.00256 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 0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00004 0.00000 0.00002 -0.00000 0.00002 -0.00001 -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 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00008 0.00010 -0.00004 -0.00002 -0.00007 -0.00026 0.00003 -0.00015 0.00003 0.00001 -0.00010 -0.00008 -0.00007 -0.00006 -0.00001 0.00015 0.00063 0.00065 0.00066 0.00043 0.00044 0.00046 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00004 0.00000 0.00002 -0.00000 0.00002 -0.00001 -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 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00008 0.00010 -0.00004 -0.00002 -0.00007 -0.00026 0.00003 -0.00015 0.00003 0.00001 -0.00010 -0.00008 -0.00007 -0.00006 -0.00001 0.00015 0.00063 0.00065 0.00066 0.00043 0.00044 0.00046 -0.00001 2.03674 2.61748 2.52505 2.59955 2.89716 2.55528 2.74221 2.42602 2.87565 2.88923 2.06084 2.05608 2.05751 2.28009 2.01414 2.28088 2.01443 2.29903 2.14504 1.83911 1.86023 2.24779 2.17516 1.92650 2.25843 2.09744 1.88396 1.91497 2.11967 2.08069 2.08283 1.92387 1.88789 1.90426 1.91382 1.91848 1.91523 3.15024 3.13238 3.13315 3.15379 3.14082 3.14179 3.14174 3.14138 3.13911 0.00210 0.00171 -3.13531 -3.14119 0.04445 -0.00333 -3.10087 0.00055 3.13780 3.13950 -0.00327 0.00323 -3.13954 0.00377 3.10599 1.53560 -2.65527 -0.57264 -1.55823 0.53409 2.61672 -0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000752 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.145100e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 7 7 8 8 8 12 13 15 16 2 3 4 6 7 5 8 6 12 15 9 10 11 13 14 16 17 1.0778 1.3851 1.3362 1.3756 1.5331 1.3522 1.4511 1.2838 1.5217 1.5289 1.0905 1.088 1.0888 1.2066 1.0658 1.207 1.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 15 15 9 10 11 10 11 11 131.725 122.9016 105.373 106.5835 128.7895 124.6265 110.3805 129.398 120.1745 107.9427 109.7199 121.4512 119.2134 119.3354 110.2302 108.1675 109.1079 109.6534 109.921 109.7335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 7 12 7 15 7 12 7 12 13 15 16 12 13 15 13 14 16 17 13 14 16 6 5 2 2 6 5 2 -1 -1 -1 -1 -2 -2 -2 180.4956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4729 179.5173 180.6981 179.9554 180.0111 180.0077 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 7 6 7 5 8 5 8 5 5 12 15 12 15 6 6 9 10 11 9 10 11 179.8535 0.1144 0.1002 -179.639 -179.9731 2.5614 -0.1924 -177.6579 0.0295 179.7824 179.8855 -0.1827 0.1894 -179.8789 0.2169 177.9515 87.9472 -152.173 -32.8479 -89.3044 30.5753 149.9005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077797 0.000000 1.385107 2.251075 0.000000 1.336211 2.124075 2.164550 0.000000 2.207341 3.231726 2.175379 1.352196 0.000000 2.213256 3.275923 1.375624 2.132169 1.283799 0.000000 2.632386 3.087664 1.533090 3.668212 3.644615 2.576708 0.000000 2.520421 2.851272 3.594643 1.451105 2.430361 3.501954 5.064516 0.000000 3.033184 3.276934 4.080724 2.095099 2.945157 3.986746 5.506514 1.090549 0.000000 3.314262 3.791709 4.175389 2.067381 2.540721 3.767292 5.690745 1.088028 1.780799 0.000000 2.718824 2.667789 3.987058 2.079796 3.269850 4.183823 5.329627 1.088789 1.784348 1.780235 0.000000 3.982533 4.576327 2.664680 4.791166 4.377580 3.113186 1.521721 6.238361 6.671107 6.718981 6.635757 0.000000 5.124898 5.770335 3.766414 5.817005 5.214319 3.931605 2.728267 7.266563 7.688714 7.658237 7.731740 1.206571 0.000000 6.152087 6.827650 4.779253 6.768877 6.052549 4.787731 3.794098 8.211063 8.624031 8.538796 8.720837 2.272386 1.065839 0.000000 3.157320 3.077433 2.641209 4.443219 4.802768 3.930995 1.528921 5.665239 6.064968 6.451281 5.674673 2.633045 3.720269 4.731854 0.000000 3.951793 3.558401 3.728595 5.285553 5.834094 5.067772 2.735885 6.354998 6.714206 7.218396 6.196296 3.729206 4.716019 5.663168 1.206987 0.000000 4.805820 4.240450 4.741037 6.138959 6.798435 6.097381 3.801855 7.089313 7.413997 7.995282 6.813439 4.738651 5.658711 6.554277 2.272938 1.065992 0.000000 1.9248905 0.7172071 0.5242721 1 -459.273630882 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1721283071. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.69D-14 1.85D-09 XBig12= 6.01D+01 2.93D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.69D-14 1.85D-09 XBig12= 8.69D+00 4.27D-01. 51 vectors produced by pass 2 Test12= 1.69D-14 1.85D-09 XBig12= 2.86D-01 1.26D-01. 51 vectors produced by pass 3 Test12= 1.69D-14 1.85D-09 XBig12= 3.70D-03 6.51D-03. 51 vectors produced by pass 4 Test12= 1.69D-14 1.85D-09 XBig12= 3.40D-05 5.59D-04. 51 vectors produced by pass 5 Test12= 1.69D-14 1.85D-09 XBig12= 2.49D-07 5.65D-05. 50 vectors produced by pass 6 Test12= 1.69D-14 1.85D-09 XBig12= 2.02D-09 4.70D-06. 29 vectors produced by pass 7 Test12= 1.69D-14 1.85D-09 XBig12= 1.46D-11 3.68D-07. 3 vectors produced by pass 8 Test12= 1.69D-14 1.85D-09 XBig12= 9.95D-14 2.83D-08. 2 vectors produced by pass 9 Test12= 1.69D-14 1.85D-09 XBig12= 6.00D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-15 Solved reduced A of dimension 390 with 54 vectors. Isotropic polarizability for W= 0.000000 129.99 Bohr**3. 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0.01473 -0.00802 -0.00388 -0.00407 -0.00070 0.00368 0.02408 0.00031 -0.02920 -0.04900 0.00100 0.00005 0.02229 0.00569 0.01006 0.00804 -0.10962 -0.15581 -0.07799 0.00067 -0.06634 0.03548 -0.00863 0.00728 -0.00105 0.01096 0.16956 -0.08854 0.14283 0.01488 -0.03771 0.02062 0.01359 0.00209 -0.00908 -0.01514 -0.03572 0.05553 0.00898 0.03542 0.02296 -0.01291 -0.00160 -0.00380 -0.00065 0.00491 0.02947 0.00030 -0.03755 -0.06003 0.00024 -0.00045 0.15041 0.12020 0.12816 -0.19358 -0.09090 -0.12442 -0.05771 -0.00467 -0.04976 0.06887 -0.00049 0.05716 0.00498 -0.03954 0.14697 -0.07059 0.11592 0.00725 -0.02846 0.04017 0.02942 0.03096 -0.02707 -0.08436 -0.01937 0.04456 0.02300 0.00607 0.01918 -0.02568 0.04633 0.06372 0.06318 -0.25664 -0.21395 -0.02066 0.52859 -0.41261 -0.01441 -0.10573 19.93793 17.58543 23.42309 -16.86334 -0.00590 -0.01162 0.10170 -0.06555 -0.01300 0.04371 1.35368 1.04143 1.42396 -1.63900 -0.02557 -0.01016 0.04454 -0.10799 -0.00322 0.02031 1.77719 1.01227 1.21570 -1.77098 -0.05955 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0.05931 -0.03062 -0.11198 -0.16146 -0.09465 -0.01168 -0.07640 -0.13596 0.00004 -0.03078 0.02104 -0.00921 0.19394 -0.09158 0.15423 0.00484 -0.04316 -0.07899 0.00340 -0.01791 0.01321 0.00268 -0.00312 0.05794 -0.01911 -0.01413 0.02762 0.04906 0.00224 0.01636 -0.00066 -0.01300 -0.01258 0.00003 -0.00155 0.03890 -0.00171 0.00092 0.01692 0.00834 0.09681 0.18958 -0.08935 -0.12477 -0.07474 -0.01178 -0.06325 -0.19117 0.04825 -0.01675 0.07301 -0.05840 0.15373 -0.07067 0.12742 0.00356 -0.03567 -0.11106 0.01794 0.00602 0.06943 -0.05964 -0.00366 0.04473 -0.00590 -0.01841 0.02333 0.06818 0.16657 0.17479 0.17640 -0.24472 0.21640 0.02218 -0.79152 0.70014 -0.00412 0.13522 -19.05936 -15.38096 -19.08511 18.80916 -0.02475 -0.01491 0.01968 -0.03257 -0.00233 -0.12444 1.58274 1.36884 1.85967 -1.52513 0.01035 -0.00810 0.06039 -0.01510 -0.00218 -0.07346 1.27500 1.19266 1.66768 -1.10756 -0.05161 0.00045 0.15172 -0.11334 -0.00107 0.01480 6.45428 5.70255 7.81408 -6.00640 0.00081 -0.00750 0.00230 0.00147 -0.00311 0.00469 -0.00175 -0.00095 -0.00330 0.00306 0.00750 0.01103 0.00714 0.00142 0.00457 -0.00685 0.00017 -0.00244 -0.00051 -0.00013 -0.01271 0.00600 -0.01036 -0.00019 0.00245 -0.00363 -0.00250 -0.00180 0.00031 0.00378 0.00435 0.00157 0.00379 0.00028 0.00058 -0.00052 0.00083 -0.00092 0.00021 -0.00112 -0.00169 0.00412 -0.00128 -0.00004 0.00174 -0.00280 0.00001 -0.00037 -0.00024 0.00029 0.00272 0.00004 -0.00348 -0.00510 0.00009 0.00000 0.00593 0.00248 0.00348 -0.00083 0.00496 0.00001 -0.00808 -0.00982 0.00015 0.00009 0.04481 0.03103 0.05025 -0.01436 0.00171 0.00014 -0.00435 0.00086 0.00003 0.00024 -0.52777 -0.50103 -0.74140 0.50571 0.00894 0.00046 -0.02123 0.00187 0.00148 0.00438 -3.64959 -3.54529 -5.30894 3.41696 -0.00701 -0.00972 -0.00543 -0.00020 -0.00459 -0.01145 -0.00124 -0.00442 -0.00065 0.00012 0.01150 -0.00551 0.00976 0.00075 -0.00260 -0.00665 -0.00215 -0.00301 -0.00070 0.00276 -0.00122 0.00348 0.00036 0.00128 0.00162 0.00414 -0.00725 -0.00517 -0.01024 0.00551 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 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10444 0.88457 0.18869 0.22743 0.22251 0.76413 0.46062 0.51701 0.49548 0.45879 0.25660 0.21163 0.17806 -0.03346 0.06969 0.08772 0.09286 0.01612 0.01446 0.02359 0.01461 0.00856 0.26820 0.47611 0.01786 -0.06748 0.00518 0.00672 0.01368 1.10442 0.88466 0.20304 0.22446 0.20885 0.75560 0.50030 0.52319 0.49385 0.48821 0.33632 0.24704 0.15116 0.02817 0.10267 0.28754 0.09312 0.02153 0.01607 0.01834 0.00827 0.00980 1.09539 0.89597 0.27844 0.25864 0.25228 0.87012 0.63179 0.59974 0.58573 0.60852 0.46295 0.35178 0.28796 -0.23556 -0.06522 -0.06496 -0.07741 0.01181 0.00985 0.01484 0.00747 0.00742 1.09596 0.89540 0.24126 0.21659 0.27340 0.93720 0.55493 0.51612 0.61858 0.80549 0.35427 0.18958 0.28892 -0.24013 0.03261 0.02566 0.07137 0.01064 0.00963 0.01937 0.01027 0.00948 1.09582 0.89547 0.21508 0.26589 0.26532 0.91781 0.50692 0.59856 0.60242 0.79785 0.32974 0.32598 0.30366 0.07794 -0.02475 -0.03313 -0.05012 0.01260 0.00607 0.00939 0.00993 0.01079 1.13257 0.85388 0.10378 0.17395 0.19059 0.67251 0.24857 0.37717 0.41311 0.25252 0.03207 -0.04101 -0.08276 0.05360 0.01347 0.03703 0.01607 0.03017 0.02096 0.03415 0.01956 0.01900 1.10433 0.88495 0.21715 0.18927 0.23334 0.73981 0.52203 0.47134 0.55057 0.48314 0.28981 0.17807 0.33331 0.09912 0.02146 -0.00619 -0.00633 0.01057 0.01045 0.00653 0.01171 0.01906 0.27084 0.47611 0.02028 -0.00732 0.00736 0.00853 0.00598 0.26994 0.46918 0.02964 0.00044 0.00940 0.00341 0.00920 0.27082 0.47968 0.04478 -0.00101 0.00651 0.00425 0.01142 1.10465 0.88370 0.19123 0.25022 0.19374 0.77402 0.44722 0.49024 0.43942 0.60267 0.32023 0.13476 0.28582 -0.10905 -0.02183 -0.06327 -0.02524 0.00704 0.00235 0.01033 0.00652 0.00804 1.10472 0.88308 0.18348 0.24624 0.20577 0.78348 0.42252 0.46485 0.46033 0.61640 0.30202 0.22171 0.32193 -0.08765 0.03538 0.11822 0.06241 0.00486 0.00298 0.00845 0.00826 0.00800 0.26064 0.48399 -0.00787 -0.07459 0.00731 0.01293 0.00860 1.10467 0.88370 0.18407 0.17961 0.27020 0.77399 0.43996 0.42728 0.50581 0.61639 0.33915 0.34153 0.07765 -0.15175 -0.03139 -0.01318 -0.29155 0.00991 0.00968 0.01261 0.00153 0.00083 1.10471 0.88311 0.17924 0.19022 0.26669 0.78184 0.42318 0.44766 0.47792 0.61453 0.31394 0.34420 0.18615 0.30904 0.02334 0.03879 0.11758 0.01213 0.00952 0.00900 0.00086 0.00095 0.26052 0.48355 -0.00698 -0.07075 0.00684 0.00719 0.01479 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N N B C H H H C C H C C H -0.264091 0.279732 -0.706616 0.212435 0.063417 -0.139269 0.429040 -0.363514 0.218231 0.208798 0.183543 0.067173 -0.377449 0.309000 0.309305 -0.734578 0.304843 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 15 16 C C N N N B C C C C C 0.015641 -0.706616 0.212435 0.063417 -0.139269 0.429040 0.247058 0.067173 -0.068450 0.309305 -0.429735 0.00000 100.371 -39.776 146.511 20.146 10.202 143.090 93.313 -27.364 131.486 13.679 17.548 139.011 -8.0544 0.0004 0.0006 0.0007 5.9734 17.0324 50.5468 58.5577 87.2334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.3073 58.4633 87.1928 103.8921 106.9576 191.8077 247.9239 280.0138 296.9613 368.9982 406.7102 463.8622 520.1631 614.2045 677.4741 698.0163 705.2307 713.8114 744.6401 787.7938 794.3320 881.7349 925.0059 1035.1506 1083.4337 1092.0636 1106.7972 1153.1497 1200.5051 1280.3798 1318.8269 1419.5111 1457.1017 1486.3117 1492.4579 1542.7271 1569.7024 2180.8969 2186.4241 3078.7111 3165.1274 3188.9288 3290.9368 3461.2932 3463.0884 1.0547 4.4896 4.5402 4.4693 4.2688 3.8526 4.6178 5.6719 4.6785 4.2127 5.7954 5.3443 6.6954 6.0253 5.1750 1.3149 1.3117 4.5483 7.7323 1.3267 1.3273 1.4472 8.0080 3.2876 3.6910 2.0505 6.3445 1.3578 2.8830 2.9579 10.9777 6.9657 1.2979 1.0481 1.3808 2.7818 5.2926 5.8373 5.8768 1.0338 1.1047 1.1062 1.1016 1.1636 1.1636 0.0016 0.0090 0.0203 0.0284 0.0288 0.0835 0.1672 0.2620 0.2431 0.3380 0.5648 0.6775 1.0673 1.3392 1.3994 0.3775 0.3844 1.3654 2.5261 0.4851 0.4934 0.6629 4.0370 2.0756 2.5527 1.4408 4.5791 1.0638 2.4481 2.8570 11.2496 8.2697 1.6236 1.3642 1.8121 3.9009 7.6834 16.3581 16.5523 5.7731 6.5204 6.6276 7.0290 8.2135 8.2217 0.4161 13.8228 3.0357 0.0516 2.3714 3.4681 1.9493 6.6394 0.0134 7.5334 2.4810 2.9098 6.9892 18.1749 28.1443 48.9669 66.7962 5.2048 11.2187 38.3651 39.0611 15.6953 184.5983 16.5378 13.2938 41.5726 262.5316 9.4636 167.2248 43.2189 154.6166 20.2148 8.7357 22.8307 33.2185 4.5844 262.3836 74.3087 189.0893 30.5116 6.7266 1.9665 3.0759 58.0901 49.1338 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