Gaussian 09 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 112.8846 0 1 AuxInfo=1/0/N:14,18,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHHHCHHHCHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s8;s18;s18;s18;/rC:1.5927,.0375,-.0475;-.2929,-1.4475,.7392;.3317,-2.0541,1.3722;-1.6526,-1.5012,.4856;.2122,-.4245,.0071;-.702,.1848,-.6956;-1.7984,-.4762,-.3918;-2.8787,-2.4271,1.0045;-2.6701,-.1977,-.8216;2.2394,-.8038,-.291;1.6603,.7983,-.8208;1.8699,.4581,.9182;-3.8526,-2.065,.333;-2.5205,-3.9972,.7282;-1.6295,-4.3231,1.286;-3.3447,-4.6434,1.0552;-2.3377,-4.2259,-.3301;-3.1234,-2.1221,2.5935;-3.3466,-1.0687,2.8094;-3.9695,-2.7099,2.971;-2.2517,-2.3977,3.2057; g09 Output=MeQHBMe2-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQHBMe2-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 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0.00602 0.01114 -0.02922 0.02647 -0.17242 -0.95790 -2.16167 -1.81578 1.17254 0.00605 0.00148 -0.00339 0.00351 -0.00465 -0.00223 -0.00214 -0.00342 -0.00372 0.00358 -0.00199 -0.00401 -0.00200 -0.00008 0.00395 -0.00027 0.00075 0.00125 0.00120 -0.00207 0.00588 -0.00214 0.00580 -0.00011 0.00773 -0.00103 -0.00058 0.00058 -0.00225 0.00035 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 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 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 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 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 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 0.17584 0.22844 0.23535 0.74136 0.44588 0.54388 0.55699 0.49794 0.12942 0.31903 0.34941 0.13440 -0.00013 0.00180 0.01166 0.01148 0.00732 0.00992 0.01335 0.01449 1.10436 0.88466 0.23857 0.20036 0.20369 0.75510 0.52959 0.47583 0.48790 0.48855 0.19365 0.20741 0.27653 0.26849 0.00600 0.00523 0.02570 0.00928 0.01668 0.01181 0.01513 0.01802 0.26816 0.48004 0.00916 -0.06062 0.00730 0.00894 0.00982 1.10478 0.88438 0.24788 0.19086 0.16973 0.78989 0.56048 0.45727 0.42094 0.50445 0.16116 0.17629 0.20647 0.20212 -0.33284 0.08189 0.05575 0.01520 0.01238 0.01621 0.02573 0.01180 1.09540 0.89597 0.25637 0.26566 0.26599 0.87298 0.59466 0.60880 0.60984 0.59850 0.29189 0.37137 0.40214 -0.28431 -0.05722 -0.07697 -0.07798 0.01181 0.01170 0.00621 0.01283 0.01372 1.09588 0.89545 0.20683 0.27281 0.25857 0.92970 0.50143 0.61500 0.58831 0.81722 0.12011 0.33003 0.34451 -0.02589 0.06022 0.05036 0.03275 0.00887 0.01537 0.00809 0.00790 0.01905 1.09535 0.89587 0.25208 0.26729 0.27590 0.86865 0.58809 0.61233 0.62880 0.61815 0.28895 0.36927 0.43860 -0.34321 0.22607 -0.00039 -0.01206 0.00725 0.01075 0.00492 0.01141 0.01228 1.13179 0.85545 0.15409 0.16736 0.17190 0.58451 0.35947 0.38546 0.39487 0.20359 0.14408 0.11197 0.14035 0.10594 0.01535 0.00320 0.02655 0.02382 0.02304 0.02194 0.01701 0.02767 0.26401 0.38068 -0.10093 -0.02667 0.01869 0.00800 0.01094 0.27003 0.47263 0.02913 -0.00591 0.00688 0.00957 0.00565 0.26937 0.46825 0.02292 0.00635 0.00304 0.00944 0.00967 0.27003 0.47133 0.02094 -0.00899 0.00383 0.00642 0.01178 0.26041 0.54652 0.33684 0.00655 0.00559 0.00218 0.00333 1.10433 0.88498 0.20638 0.22616 0.20624 0.72893 0.48819 0.53234 0.48607 0.52160 0.34876 0.39352 0.34023 0.04147 0.01283 -0.01767 0.00488 0.00897 0.00626 0.00559 0.00388 0.00979 0.27043 0.49339 0.10848 -0.00722 0.00949 0.00698 0.00690 0.27020 0.48722 0.09003 0.00420 0.00924 0.00858 0.00577 0.27100 0.49042 0.10012 0.00009 0.00537 0.00668 0.01147 1.10433 0.88497 0.20658 0.20679 0.22502 0.72955 0.48748 0.48713 0.53084 0.52005 0.34315 0.34720 0.39039 0.03762 0.01309 0.01591 -0.02114 0.00475 0.01068 0.00531 0.00774 0.00606 0.27102 0.49116 0.10154 -0.00113 0.00539 0.01142 0.00673 0.27015 0.48729 0.09017 0.00222 0.00927 0.00721 0.00708 0.27047 0.49240 0.10631 -0.00959 0.00938 0.00555 0.00840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C H H H C H H H -0.417101 -0.422546 0.277201 0.037188 0.310649 -0.152569 -0.116353 -0.069444 0.445289 0.212027 0.210951 0.224661 -0.161423 -0.543742 0.111556 0.124754 0.114857 -0.543494 0.113868 0.126596 0.117076 0.00000 alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.422200 -0.378239 -0.362601 -0.326756 -0.321394 0.011614 0.032705 0.051916 0.054062 0.062143 1.020664 1.307693 1.344706 0.951849 1.258084 1.947525 0.149132 0.162350 0.140138 0.277478 3.851326726173D+02 7.8932 5.1481 -2.5947 9.7743 -70.9651 -77.2155 -63.5671 -20.2931 12.2867 5.8456 -0.3825 -6.6329 7.0155 -20.2931 12.2867 5.8456 310.4252 335.1921 -124.5849 140.1220 148.3956 -71.6225 100.9553 99.0069 -48.3370 -21.5394 -1851.7307 -1847.6505 -636.9505 -819.0901 408.8122 -814.3425 336.5776 374.5855 331.3930 -680.1776 -418.8973 -373.9219 152.2736 148.1014 -250.3243 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQHBMe2-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-386.7995848 RMSD=8.510e-09 Dipole=3.1054171,2.0254059,-1.0208312 Quadrupole=-0.2844069,-4.9314183,5.2158252,-15.0874062,9.1348826,4.3460386 PG=C01 [X(C5H12B1N3)] 0 1.592672 0.037544 -0.047544 0 -0.292884 -1.447539 0.739189 0 0.331727 -2.054077 1.37221 0 -1.652646 -1.501209 0.485583 0 0.212249 -0.424459 0.007112 0 -0.701969 0.184796 -0.695617 0 -1.798389 -0.476218 -0.391796 0 -2.878703 -2.427058 1.004542 0 -2.670126 -0.197682 -0.821639 0 2.239402 -0.803768 -0.290961 0 1.660308 0.798334 -0.820839 0 1.869929 0.458049 0.918176 0 -3.852643 -2.064976 0.333013 0 -2.520544 -3.997187 0.728196 0 -1.629535 -4.3231 1.286017 0 -3.344726 -4.643362 1.055193 0 -2.337672 -4.225889 -0.330127 0 -3.123427 -2.122095 2.593464 0 -3.346555 -1.06869 2.809432 0 -3.969541 -2.70992 2.971036 0 -2.251724 -2.397734 3.205686 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQHBMe2-H2 NBO ESP AM64L-G09RevD.01 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 112.8846 0 1 AuxInfo=1/0/N:14,18,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHHHCHHHCHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s8;s18;s18;s18;/rC:1.5927,.0375,-.0475;-.2929,-1.4475,.7392;.3317,-2.0541,1.3722;-1.6526,-1.5012,.4856;.2122,-.4245,.0071;-.702,.1848,-.6956;-1.7984,-.4762,-.3918;-2.8787,-2.4271,1.0045;-2.6701,-.1977,-.8216;2.2394,-.8038,-.291;1.6603,.7983,-.8208;1.8699,.4581,.9182;-3.8526,-2.065,.333;-2.5205,-3.9972,.7282;-1.6295,-4.3231,1.286;-3.3447,-4.6434,1.0552;-2.3377,-4.2259,-.3301;-3.1234,-2.1221,2.5935;-3.3466,-1.0687,2.8094;-3.9695,-2.7099,2.971;-2.2517,-2.3977,3.2057; NProcShared=4 Mem=14GB Chk=MeQHBMe2-H2_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=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=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 MeQHBMe2-H2 NBO ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 18 18 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4567 1.0887 1.0869 1.0892 1.0764 1.3843 1.3557 1.3571 1.6216 1.3042 1.3158 1.0111 1.2372 1.634 1.6363 1.1006 1.0972 1.0981 1.0982 1.0973 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 8 8 8 19 19 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 109.0398 107.9183 109.2933 110.1733 110.2041 110.1661 130.9862 121.7753 107.2382 101.2248 134.9256 123.8435 127.7858 119.73 112.4787 103.0039 116.0543 125.1366 118.8077 104.7375 109.1942 108.5068 111.222 110.7803 112.0917 112.1039 110.5407 113.5553 106.4209 106.977 106.8393 113.5848 110.4637 112.0318 106.8291 106.9676 106.573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 18 18 18 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 53.8232 -127.1011 173.4931 -7.4312 -66.7009 112.3749 -179.7798 1.1262 0.0384 -179.0555 -1.0536 179.815 179.1077 -0.0237 -0.0451 179.5188 179.1826 -1.2536 -174.6495 -55.4468 66.997 6.4205 125.6233 -111.9329 -179.213 -0.0035 0.0319 -179.5611 62.4628 -178.9818 -58.927 177.5593 -63.8853 56.1695 -57.8044 60.751 -179.1942 58.1901 178.1965 -63.1545 -56.2631 63.7433 -177.6077 178.8562 -61.1374 57.5116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 126 126 Berny optimization. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00112 0.00233 0.00286 0.01103 0.01646 0.02105 0.02262 0.03120 0.03859 0.04000 0.05008 0.05050 0.05116 0.05249 0.05400 0.05673 0.07773 0.07859 0.11771 0.15217 0.15999 0.16000 0.16002 0.16002 0.16007 0.16040 0.16068 0.16124 0.16227 0.16514 0.16801 0.21271 0.21519 0.22005 0.22322 0.24062 0.24474 0.25074 0.33367 0.33622 0.33654 0.33894 0.33903 0.34022 0.34084 0.34914 0.35027 0.35331 0.36435 0.37719 0.45791 0.46617 0.48162 0.54482 0.61140 0.64470 -5.32494896e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.75272 2.05749 2.05397 2.05821 2.03422 2.61583 2.56198 2.56426 3.06526 2.46471 2.48656 1.91077 2.33856 3.08838 3.09153 2.07964 2.07318 2.07504 2.07529 2.07329 2.07930 1.90407 1.88296 1.90696 1.92283 1.92426 1.92213 2.28628 2.12526 1.87164 1.76669 2.35597 2.16046 2.23025 2.08972 1.96311 1.79757 2.02577 2.18368 2.07372 1.82715 1.90416 1.89546 1.93976 1.93399 1.95800 1.95648 1.93050 1.98033 1.85790 1.86685 1.86502 1.98077 1.92901 1.95557 1.86474 1.86704 1.86016 0.95435 -2.20417 3.04313 -0.11538 -1.15046 1.97421 -3.13714 0.01631 0.00066 -3.12908 -0.01957 3.13792 3.12539 -0.00030 -0.00088 3.13582 3.13063 -0.01586 -3.07870 -1.00117 1.13789 0.07687 2.15440 -1.98972 -3.12735 -0.00023 0.00072 -3.13631 1.08717 -3.12546 -1.02991 3.09316 -1.11947 0.97608 -1.01390 1.05665 -3.13098 1.00743 3.10184 -1.10952 -0.99034 1.10407 -3.10729 3.11354 -1.07524 0.99659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00005 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00016 -0.00013 -0.00016 -0.00013 -0.00016 0.00005 0.00010 0.00000 0.00006 -0.00007 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00006 -0.00005 0.00010 0.00010 0.00014 0.00016 0.00016 0.00020 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00005 0.00004 0.00002 0.00004 0.00003 0.00004 0.00006 0.00005 0.00005 0.00004 0.00006 0.00009 0.00008 0.00010 0.00007 0.00006 0.00008 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00010 0.00012 0.00010 0.00013 0.00011 0.00013 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00005 0.00008 0.00000 0.00004 -0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00007 0.00006 0.00010 0.00012 0.00010 0.00015 0.00000 0.00000 0.00000 0.00001 0.00007 0.00009 0.00007 0.00005 0.00007 0.00005 0.00007 0.00009 0.00007 0.00009 0.00009 0.00010 0.00013 0.00012 0.00014 0.00012 0.00011 0.00013 2.75273 2.05749 2.05396 2.05821 2.03422 2.61583 2.56198 2.56426 3.06527 2.46471 2.48657 1.91077 2.33857 3.08837 3.09153 2.07964 2.07318 2.07504 2.07529 2.07329 2.07930 1.90407 1.88297 1.90696 1.92283 1.92425 1.92213 2.28628 2.12525 1.87166 1.76668 2.35602 2.16043 2.23026 2.08973 1.96309 1.79757 2.02577 2.18367 2.07374 1.82713 1.90417 1.89543 1.93975 1.93398 1.95804 1.95651 1.93051 1.98031 1.85790 1.86685 1.86501 1.98074 1.92904 1.95559 1.86473 1.86704 1.86015 0.95432 -2.20421 3.04310 -0.11542 -1.15048 1.97418 -3.13709 0.01639 0.00066 -3.12905 -0.01962 3.13788 3.12538 -0.00030 -0.00089 3.13581 3.13059 -0.01589 -3.07863 -1.00111 1.13799 0.07699 2.15450 -1.98957 -3.12734 -0.00023 0.00073 -3.13630 1.08724 -3.12537 -1.02984 3.09321 -1.11940 0.97613 -1.01384 1.05674 -3.13092 1.00752 3.10193 -1.10942 -0.99021 1.10420 -3.10715 3.11366 -1.07513 0.99671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000347 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.558633e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 18 18 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4567 1.0888 1.0869 1.0892 1.0765 1.3842 1.3557 1.3569 1.6221 1.3043 1.3158 1.0111 1.2375 1.6343 1.636 1.1005 1.0971 1.0981 1.0982 1.0971 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 8 8 8 19 19 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 109.0954 107.8857 109.2607 110.1698 110.2521 110.1299 130.9943 121.7683 107.2371 101.2241 134.9872 123.7853 127.784 119.7323 112.4777 102.993 116.0681 125.1158 118.8155 104.688 109.1002 108.6017 111.1402 110.8096 112.185 112.0983 110.6096 113.4646 106.4499 106.9629 106.8578 113.4896 110.5244 112.046 106.8415 106.9733 106.5794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 18 18 18 4 4 4 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 54.6801 -126.2895 174.3586 -6.611 -65.9167 113.1137 -179.7446 0.9343 0.0377 -179.2834 -1.1214 179.7898 179.0718 -0.017 -0.0506 179.6693 179.3717 -0.9084 -176.3968 -57.363 65.1963 4.4045 123.4382 -114.0025 -179.1837 -0.013 0.0413 -179.6972 62.29 -179.0757 -59.0097 177.2249 -64.1408 55.9252 -58.0925 60.5418 -179.3922 57.7215 177.7224 -63.571 -56.7422 63.2587 -178.0347 178.3926 -61.6064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No 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-0.00111 -0.00055 0.00062 -0.00228 -0.00018 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 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 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 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 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 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 0.17601 0.22819 0.23543 0.74135 0.44622 0.54344 0.55711 0.49801 0.13001 0.31855 0.34927 0.13508 0.00012 0.00231 0.01100 0.01153 0.00709 0.00997 0.01326 0.01471 1.10436 0.88466 0.23825 0.19989 0.20445 0.75509 0.52920 0.47587 0.48825 0.48862 0.19373 0.21134 0.27214 0.27426 0.00615 0.00392 0.02576 0.00947 0.01713 0.01184 0.01491 0.01757 0.26814 0.48021 0.00895 -0.06031 0.00726 0.00878 0.01002 1.10478 0.88438 0.24768 0.19003 0.17077 0.78987 0.56018 0.45599 0.42248 0.50455 0.16173 0.18051 0.20196 0.19870 -0.33458 0.08267 0.05500 0.01569 0.01234 0.01628 0.02523 0.01177 1.09540 0.89597 0.25651 0.26614 0.26534 0.87298 0.59493 0.60972 0.60861 0.59861 0.29291 0.37635 0.39617 -0.28551 -0.05789 -0.07719 -0.07754 0.01209 0.01191 0.00617 0.01262 0.01346 1.09588 0.89545 0.20702 0.27171 0.25943 0.92974 0.50173 0.61293 0.59002 0.81734 0.12138 0.33270 0.34066 -0.02459 0.06082 0.04886 0.03460 0.00905 0.01549 0.00810 0.00787 0.01876 1.09535 0.89587 0.25211 0.26752 0.27562 0.86872 0.58815 0.61286 0.62815 0.61792 0.28949 0.37356 0.43371 -0.34553 0.22661 -0.00160 -0.00995 0.00738 0.01104 0.00487 0.01134 0.01200 1.13179 0.85545 0.15388 0.16728 0.17206 0.58455 0.35921 0.38555 0.39489 0.20398 0.14401 0.11243 0.13957 0.10426 0.01591 0.00358 0.02671 0.02391 0.02293 0.02205 0.01699 0.02760 0.26397 0.38065 -0.10089 -0.02679 0.01864 0.00799 0.01100 0.27001 0.47252 0.02875 -0.00602 0.00694 0.00954 0.00561 0.26937 0.46825 0.02282 0.00643 0.00304 0.00938 0.00973 0.27004 0.47136 0.02135 -0.00891 0.00379 0.00648 0.01176 0.26038 0.54667 0.33747 0.00617 0.00561 0.00220 0.00328 1.10433 0.88498 0.20637 0.22604 0.20634 0.72901 0.48813 0.53207 0.48629 0.52121 0.34835 0.39317 0.34067 0.04112 0.01349 -0.01670 0.00495 0.00922 0.00601 0.00549 0.00388 0.00989 0.27045 0.49327 0.10818 -0.00780 0.00954 0.00700 0.00683 0.27022 0.48724 0.09013 0.00390 0.00922 0.00858 0.00578 0.27102 0.49052 0.10024 -0.00023 0.00534 0.00666 0.01152 1.10433 0.88497 0.20653 0.20674 0.22521 0.72943 0.48735 0.48703 0.53130 0.52033 0.34342 0.34686 0.39071 0.03784 0.01332 0.01553 -0.02128 0.00471 0.01059 0.00544 0.00782 0.00597 0.27103 0.49108 0.10157 -0.00105 0.00535 0.01143 0.00676 0.27019 0.48729 0.08988 0.00225 0.00933 0.00715 0.00708 0.27046 0.49252 0.10655 -0.00922 0.00936 0.00561 0.00837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C H H H C H H H -0.417937 -0.426872 0.276944 0.041992 0.312242 -0.154950 -0.115182 -0.068581 0.445425 0.212633 0.210987 0.224133 -0.161770 -0.544315 0.112532 0.124930 0.114916 -0.544140 0.113837 0.126831 0.116346 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.422227 -0.378206 -0.362638 -0.326596 -0.321535 0.011597 0.032692 0.051918 0.054047 0.062177 1.022115 1.308099 1.345091 0.943450 1.265814 1.947750 0.149101 0.161648 0.140382 0.277583 3.851322106301D+02 7.8989 5.1394 -2.6031 9.7766 -71.0564 -77.1834 -63.5163 -20.1446 12.4537 5.8830 -0.4710 -6.5981 7.0691 -20.1446 12.4537 5.8830 310.6771 335.5050 -124.4470 139.9459 148.1277 -71.9660 100.7788 99.0416 -48.2215 -21.7468 -1851.6679 -1844.2299 -642.9444 -819.3895 409.0174 -815.7679 335.8044 374.5342 331.6184 -679.4638 -418.8002 -374.3231 152.8209 147.8951 -250.9363 0 -386.7995888 4.078E-9 4.018E-6 -0.3501861,-4.9054912,5.2556772,-14.9769854,9.2589849,4.3738703 C01 [X(C5H12B1N3)] 3.1076703 2.0219819 -1.02414 -0.000002135 0.000004511 -0.000002970 -0.000003377 0.000006082 -0.000005128 0.000002202 -0.000001761 -0.000006494 0.000002957 -0.000004724 0.000007244 0.000001497 0.000003924 -0.000001548 -0.000003265 0.000000200 0.000007700 -0.000005074 0.000005203 0.000000795 -0.000003855 -0.000001760 0.000003128 -0.000004547 0.000002007 0.000007715 -0.000001943 0.000003422 -0.000005061 -0.000003668 0.000004193 -0.000000122 0.000001052 -0.000000805 -0.000001520 -0.000000837 0.000001023 0.000004023 0.000001405 0.000002991 -0.000003134 0.000001329 -0.000002444 -0.000006484 0.000000235 -0.000001514 -0.000003708 -0.000002297 0.000002552 -0.000005056 0.000006363 -0.000004929 -0.000001132 0.000003822 -0.000005396 0.000005509 0.000004946 -0.000006607 0.000005186 0.000005191 -0.000006168 0.000001057 112.8846 AuxInfo=1/0/N:14,18,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHHHCHHHCHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s8;s18;s18;s18;/rC:1.5916,.042,-.0441;-.2952,-1.435,.7549;.3259,-2.0252,1.4066;-1.652,-1.5004,.4888;.2129,-.4255,.0061;-.6969,.1644,-.7187;-1.7933,-.4952,-.4117;-2.8798,-2.4229,1.0109;-2.6625,-.2288,-.8544;2.2442,-.7977,-.2774;1.6599,.7973,-.8227;1.8604,.472,.9198;-3.8559,-2.051,.3474;-2.5315,-3.9926,.718;-1.6358,-4.3266,1.2632;-3.3546,-4.6388,1.0474;-2.3602,-4.2116,-.3442;-3.1132,-2.1286,2.6032;-3.3213,-1.0739,2.8275;-3.9651,-2.7079,2.9806;-2.2423,-2.4201,3.2091; Gaussian 16 GINC-IRENE3539 ZOUBRITL MeQHBMe2-H2 ES64L-G16RevC.01 2-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 112.8846 0 1 AuxInfo=1/0/N:14,18,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHHHCHHHCHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s8;s18;s18;s18;/rC:1.5789,.0288,-.0423;-.313,-1.4388,.7576;.3046,-2.0297,1.4117;-1.6708,-1.501,.4918;.1984,-.4333,.0074;-.7079,.1588,-.7193;-1.8078,-.4958,-.412;-2.8894,-2.4104,1.0024;-2.6736,-.2248,-.8577;2.2295,-.8181,-.2538;1.6555,.7677,-.8357;1.8434,.4766,.9148;-3.8885,-2.0781,.378;-2.517,-3.9947,.7309;-1.7001,-4.2819,1.3594;-3.3683,-4.6041,.9518;-2.2411,-4.1256,-.2946;-3.0916,-2.1436,2.6181;-3.2441,-1.0987,2.7907;-3.9429,-2.6906,2.9661;-2.219,-2.4686,3.1452; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBMe2-H2.log nprocshared=64 mem=30GB chk=MeQHBMe2-H2.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBMe2-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 18 18 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4567 1.0887 1.0869 1.0892 1.0763 1.385 1.3548 1.3587 1.6039 1.3039 1.3163 1.0108 1.2242 1.65 1.65 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 8 8 8 19 19 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 109.034 107.8988 109.3032 110.1774 110.2087 110.1722 130.8867 121.8275 107.2856 101.1429 135.1679 123.6883 127.7425 119.7153 112.5361 102.9937 116.0416 125.3091 118.6485 107.6828 108.6977 108.2522 111.1565 110.8266 110.1232 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 18 18 18 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 53.5784 -127.4004 173.2386 -7.7401 -66.9538 112.0674 -179.8084 0.5411 0.0332 -179.6173 -1.0823 179.8381 179.0587 -0.021 -0.0384 179.6429 179.6655 -0.6532 -176.476 -55.9574 63.6507 3.9361 124.4547 -115.9372 -179.1643 -0.0023 0.0267 -179.6769 67.086 -172.914 -52.914 -174.5661 -54.5661 65.4339 -51.3485 68.6515 -171.3485 56.1722 176.1722 -63.8278 -61.7097 58.2903 178.2903 174.88 -65.12 54.88 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00225 0.00244 0.00873 0.01230 0.01708 0.02232 0.02278 0.02967 0.03640 0.04037 0.04379 0.05065 0.05070 0.05365 0.05397 0.05724 0.07700 0.07857 0.11237 0.12044 0.15650 0.16000 0.16000 0.16001 0.16008 0.16019 0.16050 0.16059 0.16103 0.16304 0.16865 0.17768 0.20481 0.20513 0.23051 0.23475 0.23909 0.25048 0.34823 0.34951 0.35025 0.35205 0.36444 0.37220 0.37223 0.37231 0.37232 0.37360 0.38126 0.43858 0.45833 0.47228 0.49657 0.55252 0.62046 0.65510 -3.91596669e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.75278 2.05739 2.05395 2.05825 2.03419 2.61585 2.56181 2.56449 3.06446 2.46449 2.48654 1.91066 2.33793 3.08781 3.09221 2.07980 2.07332 2.07508 2.07534 2.07355 2.07926 1.90310 1.88353 1.90753 1.92289 1.92342 1.92276 2.28614 2.12538 1.87166 1.76671 2.35490 2.16148 2.23028 2.08968 1.96312 1.79776 2.02553 2.18405 2.07358 1.82802 1.90580 1.89380 1.94119 1.93348 1.95637 1.95658 1.92930 1.98191 1.85739 1.86710 1.86470 1.98243 1.92796 1.95532 1.86452 1.86694 1.86005 0.93939 -2.21833 3.02803 -0.12970 -1.16415 1.96131 -3.13775 0.01966 0.00067 -3.12511 -0.01839 3.13836 3.12602 -0.00041 -0.00079 3.13319 3.12733 -0.02188 -3.04821 -0.96773 1.16932 0.11206 2.19254 -1.95360 -3.12786 -0.00006 0.00056 -3.13393 1.09018 -3.12382 -1.02847 3.09899 -1.11501 0.98034 -1.00888 1.06031 -3.12753 1.01561 3.11012 -1.10225 -0.98198 1.11253 -3.09984 3.12163 -1.06705 1.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 0.00000 0.00006 0.00001 0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00007 0.00032 0.00037 0.00034 0.00039 0.00043 0.00040 -0.00001 -0.00000 0.00001 0.00002 -0.00004 -0.00006 -0.00004 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00005 -0.00001 0.00001 0.00003 -0.00000 -0.00005 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00030 0.00028 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00006 -0.00004 0.00012 -0.00007 -0.00000 0.00001 -0.00000 -0.00005 0.00000 0.00004 0.00006 -0.00005 -0.00004 -0.00003 0.00007 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00018 0.00010 0.00019 0.00010 0.00018 0.00009 -0.00008 -0.00002 -0.00020 -0.00013 0.00005 0.00013 0.00015 0.00023 0.00011 0.00010 0.00005 0.00003 -0.00008 -0.00004 -0.00014 0.00001 0.00005 -0.00006 -0.00008 -0.00015 0.00002 0.00003 -0.00007 -0.00011 -0.00008 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00009 0.00010 0.00007 -0.00006 -0.00004 -0.00007 -0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00005 -0.00002 0.00001 0.00003 -0.00000 -0.00005 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00034 0.00031 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00007 -0.00005 0.00014 -0.00006 -0.00003 0.00003 -0.00001 -0.00006 -0.00000 0.00004 0.00007 -0.00006 -0.00004 -0.00003 0.00008 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00023 0.00016 0.00024 0.00016 0.00023 0.00015 -0.00008 0.00004 -0.00019 -0.00007 0.00006 0.00013 0.00016 0.00023 0.00011 0.00008 -0.00001 -0.00004 0.00024 0.00033 0.00020 0.00039 0.00048 0.00034 -0.00009 -0.00015 0.00002 0.00005 -0.00012 -0.00016 -0.00012 0.00004 -0.00001 0.00004 -0.00000 -0.00005 -0.00000 0.00007 0.00008 0.00005 -0.00008 -0.00007 -0.00010 -0.00007 -0.00005 -0.00008 2.75278 2.05739 2.05395 2.05825 2.03419 2.61587 2.56180 2.56445 3.06445 2.46450 2.48657 1.91065 2.33788 3.08779 3.09220 2.07977 2.07329 2.07505 2.07531 2.07352 2.07923 1.90311 1.88353 1.90751 1.92289 1.92343 1.92276 2.28612 2.12540 1.87165 1.76673 2.35456 2.16179 2.23029 2.08969 1.96311 1.79777 2.02551 2.18412 2.07354 1.82816 1.90574 1.89377 1.94122 1.93347 1.95631 1.95658 1.92934 1.98199 1.85734 1.86707 1.86467 1.98250 1.92796 1.95533 1.86449 1.86690 1.86002 0.93962 -2.21818 3.02826 -0.12954 -1.16392 1.96146 -3.13783 0.01970 0.00048 -3.12517 -0.01833 3.13850 3.12618 -0.00019 -0.00068 3.13327 3.12732 -0.02192 -3.04797 -0.96740 1.16952 0.11245 2.19302 -1.95325 -3.12795 -0.00022 0.00058 -3.13388 1.09006 -3.12399 -1.02859 3.09903 -1.11502 0.98038 -1.00888 1.06026 -3.12753 1.01567 3.11020 -1.10220 -0.98206 1.11246 -3.09994 3.12156 -1.06710 1.00368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001370 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.954873e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 18 18 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4567 1.0887 1.0869 1.0892 1.0764 1.3843 1.3557 1.3571 1.6216 1.3042 1.3158 1.0111 1.2372 1.634 1.6363 1.1006 1.0972 1.0981 1.0982 1.0973 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 8 8 8 19 19 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 109.0398 107.9183 109.2932 110.1733 110.204 110.1661 130.9863 121.7753 107.2382 101.2249 134.9256 123.8435 127.7858 119.73 112.4786 103.0039 116.0543 125.1366 118.8077 104.7375 109.1942 108.5069 111.222 110.7803 112.0917 112.1039 110.5407 113.5553 106.4209 106.9771 106.8393 113.5848 110.4637 112.0318 106.829 106.9676 106.573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 18 18 18 4 4 4 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 53.8232 -127.1012 173.4932 -7.4312 -66.7008 112.3748 -179.7798 1.1263 0.0384 -179.0555 -1.0537 179.815 179.1077 -0.0236 -0.045 179.5188 179.1826 -1.2536 -174.6496 -55.4468 66.997 6.4205 125.6233 -111.9329 -179.213 -0.0036 0.0319 -179.561 62.4628 -178.9818 -58.9271 177.5593 -63.8853 56.1695 -57.8044 60.7511 -179.1942 58.1901 178.1965 -63.1545 -56.2631 63.7433 -177.6077 178.8562 -61.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.8846 AuxInfo=1/0/N:14,18,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHHHCHHHCHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s8;s18;s18;s18;/rC:1.5789,.0288,-.0423;-.313,-1.4388,.7576;.3046,-2.0297,1.4117;-1.6708,-1.5011,.4918;.1984,-.4333,.0074;-.7079,.1588,-.7193;-1.8078,-.4958,-.412;-2.8894,-2.4104,1.0024;-2.6736,-.2249,-.8577;2.2295,-.8181,-.2538;1.6555,.7677,-.8357;1.8434,.4766,.9148;-3.8885,-2.0781,.378;-2.517,-3.9947,.7309;-1.7001,-4.2819,1.3594;-3.3683,-4.6041,.9518;-2.2411,-4.1256,-.2946;-3.0916,-2.1436,2.6181;-3.2441,-1.0987,2.7907;-3.9429,-2.6906,2.9661;-2.219,-2.4686,3.1452; 0.000000 2.524533 0.000000 2.824108 1.076339 0.000000 3.631356 1.385015 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0.00036 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 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 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 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 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 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.17586 0.22843 0.23536 0.74137 0.44583 0.54386 0.55699 0.49795 0.12940 0.31900 0.34939 0.13441 -0.00013 0.00181 0.01167 0.01148 0.00732 0.00991 0.01336 0.01450 1.10437 0.88466 0.23857 0.20035 0.20371 0.75512 0.52960 0.47584 0.48794 0.48861 0.19347 0.20747 0.27653 0.26841 0.00578 0.00521 0.02575 0.00928 0.01668 0.01182 0.01513 0.01802 0.26811 0.48000 0.00904 -0.06067 0.00729 0.00894 0.00982 1.10479 0.88438 0.24788 0.19087 0.16974 0.78988 0.56050 0.45728 0.42096 0.50445 0.16096 0.17621 0.20639 0.20284 -0.33307 0.08191 0.05567 0.01519 0.01238 0.01621 0.02573 0.01180 1.09540 0.89597 0.25638 0.26565 0.26599 0.87299 0.59470 0.60878 0.60983 0.59851 0.29184 0.37134 0.40213 -0.28436 -0.05729 -0.07707 -0.07804 0.01180 0.01171 0.00621 0.01283 0.01371 1.09588 0.89545 0.20683 0.27281 0.25856 0.92970 0.50141 0.61502 0.58832 0.81728 0.12010 0.32999 0.34448 -0.02579 0.06023 0.05032 0.03275 0.00887 0.01537 0.00809 0.00790 0.01905 1.09535 0.89587 0.25208 0.26730 0.27590 0.86865 0.58808 0.61233 0.62881 0.61804 0.28898 0.36926 0.43852 -0.34316 0.22609 -0.00042 -0.01210 0.00725 0.01074 0.00493 0.01141 0.01228 1.13181 0.85544 0.15416 0.16722 0.17177 0.58457 0.35969 0.38563 0.39500 0.20359 0.14423 0.11204 0.14030 0.10554 0.01545 0.00315 0.02645 0.02382 0.02306 0.02195 0.01702 0.02770 0.26401 0.38075 -0.10099 -0.02667 0.01869 0.00799 0.01094 0.27005 0.47264 0.02914 -0.00590 0.00687 0.00958 0.00565 0.26934 0.46826 0.02292 0.00634 0.00304 0.00944 0.00966 0.27004 0.47130 0.02095 -0.00898 0.00383 0.00642 0.01178 0.26041 0.54647 0.33689 0.00649 0.00559 0.00218 0.00333 1.10433 0.88498 0.20639 0.22617 0.20624 0.72893 0.48818 0.53236 0.48606 0.52168 0.34875 0.39353 0.34035 0.04172 0.01281 -0.01773 0.00498 0.00896 0.00625 0.00558 0.00389 0.00979 0.27043 0.49337 0.10841 -0.00721 0.00949 0.00698 0.00691 0.27021 0.48723 0.09008 0.00426 0.00924 0.00858 0.00577 0.27097 0.49042 0.10002 0.00009 0.00537 0.00668 0.01146 1.10433 0.88497 0.20658 0.20678 0.22504 0.72954 0.48744 0.48712 0.53087 0.52008 0.34314 0.34728 0.39044 0.03787 0.01307 0.01596 -0.02116 0.00475 0.01069 0.00530 0.00774 0.00606 0.27099 0.49116 0.10144 -0.00114 0.00539 0.01141 0.00674 0.27017 0.48731 0.09024 0.00227 0.00927 0.00721 0.00708 0.27049 0.49239 0.10626 -0.00956 0.00938 0.00555 0.00840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C H H H C H H H -0.417029 -0.422310 0.277466 0.037049 0.311008 -0.152615 -0.116181 -0.069577 0.445259 0.211960 0.211000 0.224649 -0.161366 -0.544202 0.111622 0.124638 0.114991 -0.543902 0.114003 0.126445 0.117092 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.422322 -0.378264 -0.362694 -0.326901 -0.321496 0.011644 0.032756 0.051881 0.054056 0.062157 1.023004 1.307604 1.344643 0.951891 1.258470 1.947736 0.148995 0.162124 0.140231 0.276067 3.851331042619D+02 7.9008 5.1526 -2.5964 9.7834 -70.9869 -77.2322 -63.5707 -20.3152 12.2990 5.8533 -0.3903 -6.6356 7.0259 -20.3152 12.2990 5.8533 310.5252 335.2630 -124.5983 140.1989 148.4740 -71.6647 100.9836 99.0253 -48.3653 -21.5745 -1852.1067 -1847.9571 -636.9915 -819.3982 408.9996 -814.6403 336.6883 374.6663 331.4454 -680.4554 -419.0075 -373.9850 152.4070 148.2192 -250.4096 0 -386.7996075 7.803E-9 1.267E-5 -0.2901695,-4.9334015,5.223571,-15.1038341,9.1439722,4.3517505 C01 [X(C5H12B1N3)] 3.1084314 2.0272041 -1.0215178 -0.000000417 0.000000559 -0.000001585 0.000004003 0.000001329 0.000019700 -0.000001000 0.000000377 0.000000661 -0.000015199 0.000033976 -0.000050927 0.000011642 -0.000012372 0.000000741 0.000004487 0.000010632 0.000000948 -0.000014772 -0.000020825 0.000024276 0.000007539 -0.000012526 0.000018663 0.000001293 0.000007086 0.000002494 0.000000447 0.000002170 -0.000001585 -0.000000965 0.000003340 0.000003165 0.000000119 -0.000001346 0.000001703 0.000004455 -0.000005680 0.000007826 0.000004382 -0.000004344 -0.000005510 -0.000020356 0.000003231 -0.000018344 0.000017335 0.000006450 -0.000012091 -0.000005127 0.000000589 0.000017225 0.000002249 -0.000001541 0.000003693 0.000002994 -0.000024678 0.000004369 0.000017310 0.000009651 -0.000002690 -0.000020417 0.000003920 -0.000012732 112.8846 AuxInfo=1/0/N:14,18,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHHHCHHHCHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s8;s18;s18;s18;/rC:1.5927,.0375,-.0475;-.2929,-1.4475,.7392;.3317,-2.0541,1.3722;-1.6526,-1.5012,.4856;.2122,-.4245,.0071;-.702,.1848,-.6956;-1.7984,-.4762,-.3918;-2.8787,-2.4271,1.0045;-2.6701,-.1977,-.8216;2.2394,-.8038,-.291;1.6603,.7983,-.8208;1.8699,.458,.9182;-3.8526,-2.065,.333;-2.5205,-3.9972,.7282;-1.6295,-4.3231,1.286;-3.3447,-4.6434,1.0552;-2.3377,-4.2259,-.3301;-3.1234,-2.1221,2.5935;-3.3466,-1.0687,2.8094;-3.9695,-2.7099,2.971;-2.2517,-2.3977,3.2057; Gaussian 16 GINC-IRENE3539 ZOUBRITL MeQHBMe2-H2 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 0 0 0 0 112.8846 AuxInfo=1/0/N:14,18,1,2,4,8,7,6,5/E:(1,2)/CRV:4.3,5.3,6.4,8.2/rA:21nCC3HC3NN2NB4HHHHHCHHHCHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s8;s18;s18;s18;/rC:1.5927,.0375,-.0475;-.2929,-1.4475,.7392;.3317,-2.0541,1.3722;-1.6526,-1.5012,.4856;.2122,-.4245,.0071;-.702,.1848,-.6956;-1.7984,-.4762,-.3918;-2.8787,-2.4271,1.0045;-2.6701,-.1977,-.8216;2.2394,-.8038,-.291;1.6603,.7983,-.8208;1.8699,.458,.9182;-3.8526,-2.065,.333;-2.5205,-3.9972,.7282;-1.6295,-4.3231,1.286;-3.3447,-4.6434,1.0552;-2.3377,-4.2259,-.3301;-3.1234,-2.1221,2.5935;-3.3466,-1.0687,2.8094;-3.9695,-2.7099,2.971;-2.2517,-2.3977,3.2057; MeQHBMe2-H2 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 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 18 18 18 5 10 11 12 3 4 5 7 8 6 7 9 13 14 18 15 16 17 19 20 21 1.4567 1.0887 1.0869 1.0892 1.0764 1.3843 1.3557 1.3571 1.6216 1.3042 1.3158 1.0111 1.2372 1.634 1.6363 1.1006 1.0972 1.0981 1.0982 1.0973 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 8 8 8 19 19 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 18 18 18 18 18 18 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 18 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 109.0398 107.9183 109.2932 110.1733 110.204 110.1661 130.9863 121.7753 107.2382 101.2249 134.9256 123.8435 127.7858 119.73 112.4786 103.0039 116.0543 125.1366 118.8077 104.7375 109.1942 108.5069 111.222 110.7803 112.0917 112.1039 110.5407 113.5553 106.4209 106.9771 106.8393 113.5848 110.4637 112.0318 106.829 106.9676 106.573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 18 18 18 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 18 13 14 18 7 7 4 9 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 53.8232 -127.1012 173.4932 -7.4312 -66.7008 112.3748 -179.7798 1.1263 0.0384 -179.0555 -1.0537 179.815 179.1077 -0.0236 -0.045 179.5188 179.1826 -1.2536 -174.6496 -55.4468 66.997 6.4205 125.6233 -111.9329 -179.213 -0.0036 0.0319 -179.561 62.4628 -178.9818 -58.9271 177.5593 -63.8853 56.1695 -57.8044 60.7511 -179.1942 58.1901 178.1965 -63.1545 -56.2631 63.7433 -177.6077 178.8562 -61.1374 57.5116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00037 0.00185 0.00227 0.00808 0.01144 0.01558 0.01890 0.02702 0.03347 0.03586 0.03833 0.03978 0.04075 0.04248 0.04822 0.05535 0.05995 0.06018 0.08308 0.08933 0.09834 0.10129 0.10304 0.10524 0.10999 0.11638 0.11873 0.12900 0.13591 0.14719 0.15382 0.18133 0.18164 0.18514 0.20162 0.20636 0.22353 0.25020 0.26786 0.32134 0.32267 0.32613 0.32768 0.33382 0.33415 0.34559 0.34958 0.35506 0.36009 0.37838 0.38537 0.40579 0.47427 0.49254 0.50396 0.59262 Angle between quadratic step and forces= 85.60 degrees. 1 2 3 0.00144728 0.00000229 0.00000000 0.00000218 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.75278 2.05739 2.05395 2.05825 2.03419 2.61585 2.56181 2.56449 3.06446 2.46449 2.48654 1.91066 2.33793 3.08781 3.09221 2.07980 2.07332 2.07508 2.07534 2.07355 2.07926 1.90310 1.88353 1.90753 1.92289 1.92342 1.92276 2.28614 2.12538 1.87166 1.76671 2.35490 2.16148 2.23028 2.08968 1.96312 1.79776 2.02553 2.18405 2.07358 1.82802 1.90580 1.89380 1.94119 1.93348 1.95637 1.95658 1.92930 1.98191 1.85739 1.86710 1.86470 1.98243 1.92796 1.95532 1.86452 1.86694 1.86005 0.93939 -2.21833 3.02803 -0.12970 -1.16415 1.96131 -3.13775 0.01966 0.00067 -3.12511 -0.01839 3.13836 3.12602 -0.00041 -0.00079 3.13319 3.12733 -0.02188 -3.04821 -0.96773 1.16932 0.11206 2.19254 -1.95360 -3.12786 -0.00006 0.00056 -3.13393 1.09018 -3.12382 -1.02847 3.09899 -1.11501 0.98034 -1.00888 1.06031 -3.12753 1.01561 3.11012 -1.10225 -0.98198 1.11253 -3.09984 3.12163 -1.06705 1.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00009 0.00002 0.00002 0.00006 -0.00000 -0.00005 0.00000 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 0.00012 -0.00005 -0.00008 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00004 -0.00039 0.00035 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00008 -0.00006 0.00010 -0.00013 0.00006 -0.00009 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00006 0.00005 0.00004 0.00004 -0.00005 -0.00004 -0.00005 0.00450 0.00502 0.00455 0.00507 0.00446 0.00498 -0.00007 -0.00014 -0.00010 -0.00017 0.00055 0.00006 0.00058 0.00009 0.00008 0.00026 0.00014 0.00031 -0.00113 -0.00124 -0.00123 -0.00121 -0.00132 -0.00131 -0.00049 -0.00004 -0.00003 -0.00019 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 -0.00009 -0.00010 -0.00008 -0.00011 0.00033 0.00032 0.00031 0.00016 0.00016 0.00015 0.00023 0.00022 0.00022 0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00009 0.00002 0.00002 0.00006 -0.00000 -0.00005 0.00000 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 0.00012 -0.00005 -0.00008 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00004 -0.00039 0.00035 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00008 -0.00006 0.00010 -0.00013 0.00006 -0.00009 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00006 0.00005 0.00004 0.00004 -0.00005 -0.00004 -0.00005 0.00450 0.00502 0.00455 0.00507 0.00446 0.00498 -0.00007 -0.00014 -0.00010 -0.00017 0.00055 0.00006 0.00058 0.00009 0.00008 0.00026 0.00014 0.00031 -0.00113 -0.00124 -0.00123 -0.00121 -0.00132 -0.00131 -0.00049 -0.00004 -0.00003 -0.00019 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 -0.00009 -0.00010 -0.00008 -0.00011 0.00033 0.00032 0.00031 0.00016 0.00016 0.00015 0.00023 0.00022 0.00022 2.75278 2.05741 2.05395 2.05823 2.03420 2.61588 2.56178 2.56440 3.06448 2.46452 2.48660 1.91065 2.33788 3.08781 3.09214 2.07972 2.07327 2.07502 2.07528 2.07349 2.07919 1.90322 1.88348 1.90744 1.92289 1.92344 1.92275 2.28614 2.12540 1.87164 1.76675 2.35450 2.16183 2.23030 2.08967 1.96312 1.79776 2.02551 2.18413 2.07353 1.82812 1.90567 1.89386 1.94111 1.93350 1.95641 1.95662 1.92933 1.98194 1.85737 1.86707 1.86464 1.98247 1.92799 1.95537 1.86447 1.86690 1.86000 0.94389 -2.21331 3.03257 -0.12463 -1.15969 1.96629 -3.13782 0.01952 0.00057 -3.12528 -0.01784 3.13843 3.12660 -0.00032 -0.00070 3.13345 3.12746 -0.02157 -3.04934 -0.96897 1.16809 0.11085 2.19122 -1.95491 -3.12834 -0.00010 0.00053 -3.13412 1.09010 -3.12389 -1.02857 3.09891 -1.11507 0.98025 -1.00897 1.06023 -3.12764 1.01594 3.11044 -1.10194 -0.98181 1.11269 -3.09969 3.12186 -1.06682 1.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.006971 0.001447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.918846e-08 0.000000 2.525816 0.000000 2.824989 1.076449 0.000000 3.630988 1.384250 2.242656 0.000000 1.456709 1.355652 2.129184 2.205937 0.000000 2.388945 2.211456 3.218227 2.267517 1.304153 0.000000 3.446993 2.118758 3.184140 1.357070 2.050481 1.315821 0.000000 5.212901 2.777828 3.252868 1.621644 3.815659 3.801380 2.631085 0.000000 4.338894 3.106382 4.155755 2.107908 3.007714 2.008934 1.011075 2.889387 0.000000 1.088723 2.808580 2.822877 4.029576 2.083763 3.129324 4.052310 5.523440 4.975181 0.000000 1.086904 3.360446 3.835471 4.239139 2.068236 2.443862 3.710950 5.859845 4.443502 1.784054 0.000000 1.089179 2.888090 2.980434 4.053932 2.087285 3.048549 4.005676 5.557050 4.906021 1.786254 1.784350 0.000000 5.849519 3.635670 4.311496 2.276203 4.395550 4.005784 2.696193 1.237180 2.493663 6.252440 6.318430 6.281393 0.000000 5.813723 3.385748 3.510823 2.653679 4.555492 4.777388 3.764719 1.633998 4.106166 5.821828 6.547981 6.257913 2.379937 0.000000 5.583567 3.217842 3.000407 2.933308 4.497463 5.010826 4.200246 2.287930 4.748064 5.462713 6.441350 5.936408 3.309010 1.100581 0.000000 6.892373 4.430223 4.507904 3.613961 5.616911 5.775864 4.674400 2.265335 4.872540 6.909204 7.627707 7.296286 2.725361 1.097153 1.760036 0.000000 5.805542 3.611623 3.839324 2.925495 4.589847 4.718395 3.788754 2.304310 4.071677 5.715072 6.439523 6.418835 2.721109 1.098086 1.767152 1.762825 0.000000 5.820701 3.450410 3.665266 2.644213 4.549497 4.690763 3.657378 1.636328 3.946109 6.230395 6.562811 5.864924 2.375849 2.712686 2.964043 2.961762 3.686562 0.000000 5.812231 3.708684 4.070178 2.908037 4.575273 4.566227 3.604955 2.306877 3.794850 6.394180 6.460133 5.754953 2.716866 3.686453 3.982478 3.981913 4.565367 1.098222 0.000000 6.899175 4.482472 4.635438 3.606448 5.612090 5.700944 4.583881 2.266504 4.731195 7.268082 7.640770 6.953393 2.718232 2.964285 3.304129 2.792677 3.982315 1.097273 1.762914 0.000000 5.594057 3.289913 3.186527 2.926024 4.493980 4.928628 4.103609 2.288886 4.608106 5.910794 6.460012 5.511463 3.305438 2.961161 2.789137 3.295773 3.981395 1.100299 1.766927 1.761652 0.000000 3.3995729 0.9040741 0.8677243 1 -386.799607457 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=1675226181. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.28D-14 1.52D-09 XBig12= 4.52D+01 2.34D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.28D-14 1.52D-09 XBig12= 6.39D+00 6.40D-01. 63 vectors produced by pass 2 Test12= 1.28D-14 1.52D-09 XBig12= 1.46D-01 4.15D-02. 63 vectors produced by pass 3 Test12= 1.28D-14 1.52D-09 XBig12= 1.39D-03 4.23D-03. 63 vectors produced by pass 4 Test12= 1.28D-14 1.52D-09 XBig12= 1.02D-05 3.20D-04. 63 vectors produced by pass 5 Test12= 1.28D-14 1.52D-09 XBig12= 5.72D-08 2.46D-05. 60 vectors produced by pass 6 Test12= 1.28D-14 1.52D-09 XBig12= 3.70D-10 2.01D-06. 16 vectors produced by pass 7 Test12= 1.28D-14 1.52D-09 XBig12= 2.17D-12 1.52D-07. 3 vectors produced by pass 8 Test12= 1.28D-14 1.52D-09 XBig12= 1.15D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 457 with 66 vectors. Isotropic polarizability for W= 0.000000 112.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.422322 -0.378264 -0.362694 -0.326901 -0.321496 0.011644 0.032756 0.051881 0.054056 0.062157 1.023004 1.307604 1.344643 0.951891 1.258469 1.947736 0.148995 0.162124 0.140231 0.276067 3.851331046949D+02 PT21044.500S Tue Mar 2 17:11:20 2021 -10.32951 -10.21190 -10.21139 -6.75458 -1.27791 -1.08627 -0.95920 -0.89487 -0.78803 -0.75798 -0.74792 -0.72453 -0.67741 -0.63666 -0.60547 -0.55963 -0.55435 -0.55016 -0.52608 -0.47077 -0.46122 -0.45337 -0.43782 -0.42558 -0.42232 -0.37826 -0.36269 -0.32690 -0.32150 0.01164 0.03276 0.05188 0.05406 0.06216 0.06988 0.07362 0.07911 0.08758 0.09094 0.09510 0.09829 0.09972 0.11447 0.12018 0.12906 0.12960 0.13972 0.14121 0.15309 0.15943 0.16189 0.16757 0.17217 0.17427 0.18173 0.18429 0.19141 0.19822 0.20209 0.20777 0.21254 0.21683 0.22250 0.22938 0.23336 0.23573 0.24019 0.24379 0.24603 0.25159 0.26389 0.26691 0.27249 0.27929 0.28917 0.29375 0.29783 0.30420 0.30954 0.32011 0.32928 0.33578 0.33684 0.34278 0.34589 0.35686 0.37338 0.37731 0.37910 0.38763 0.39808 0.41324 0.41876 0.42846 0.44125 0.45668 0.46935 0.50199 0.50842 0.51088 0.53430 0.54001 0.55382 0.56406 0.58227 0.59079 0.59565 0.63466 0.64873 0.65318 0.67278 0.68544 0.69952 0.71939 0.73177 0.73419 0.74753 0.75170 0.76204 0.77028 0.77286 0.78230 0.79646 0.80364 0.81294 0.83466 0.85032 0.85772 0.86858 0.87486 0.88822 0.89506 0.91645 0.92603 0.94370 0.95036 0.97306 0.99187 1.01763 1.03502 1.06043 1.07216 1.08061 1.10516 1.12635 1.16213 1.17596 1.21020 1.24119 1.25917 1.28348 1.33618 1.34179 1.35616 1.39784 1.40023 1.40787 1.43827 1.44868 1.48903 1.51502 1.54130 1.54544 1.55738 1.59193 1.60748 1.61278 1.62410 1.63223 1.66244 1.70201 1.72758 1.73683 1.74518 1.75187 1.78042 1.81034 1.81443 1.81733 1.83297 1.84471 1.85269 1.87794 1.91526 1.94348 1.95171 1.97029 1.97289 1.99126 1.99569 2.03894 2.10963 2.11948 2.15233 2.15861 2.19443 2.20386 2.21252 2.23396 2.27269 2.28990 2.31417 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281 282 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.17586 0.22843 0.23536 0.74137 0.44583 0.54386 0.55699 0.49795 0.12940 0.31900 0.34939 0.13441 -0.00013 0.00181 0.01167 0.01148 0.00732 0.00991 0.01336 0.01450 1.10437 0.88466 0.23857 0.20035 0.20371 0.75512 0.52960 0.47584 0.48794 0.48861 0.19347 0.20747 0.27653 0.26841 0.00578 0.00521 0.02575 0.00928 0.01668 0.01182 0.01513 0.01802 0.26811 0.48000 0.00904 -0.06067 0.00729 0.00894 0.00982 1.10479 0.88438 0.24788 0.19087 0.16974 0.78988 0.56050 0.45728 0.42096 0.50445 0.16096 0.17621 0.20639 0.20284 -0.33307 0.08191 0.05567 0.01519 0.01238 0.01621 0.02573 0.01180 1.09540 0.89597 0.25638 0.26565 0.26599 0.87299 0.59470 0.60878 0.60983 0.59851 0.29184 0.37134 0.40213 -0.28436 -0.05729 -0.07707 -0.07804 0.01180 0.01171 0.00621 0.01283 0.01371 1.09588 0.89545 0.20683 0.27281 0.25856 0.92970 0.50141 0.61502 0.58832 0.81728 0.12010 0.32999 0.34448 -0.02579 0.06023 0.05032 0.03275 0.00887 0.01537 0.00809 0.00790 0.01905 1.09535 0.89587 0.25208 0.26730 0.27590 0.86865 0.58808 0.61233 0.62881 0.61804 0.28898 0.36926 0.43852 -0.34316 0.22609 -0.00042 -0.01210 0.00725 0.01074 0.00493 0.01141 0.01228 1.13181 0.85544 0.15416 0.16722 0.17177 0.58457 0.35969 0.38563 0.39500 0.20359 0.14423 0.11204 0.14030 0.10554 0.01545 0.00315 0.02645 0.02382 0.02306 0.02195 0.01702 0.02770 0.26401 0.38075 -0.10099 -0.02667 0.01869 0.00799 0.01094 0.27005 0.47264 0.02914 -0.00590 0.00687 0.00958 0.00565 0.26934 0.46826 0.02292 0.00634 0.00304 0.00944 0.00966 0.27004 0.47130 0.02095 -0.00898 0.00383 0.00642 0.01178 0.26041 0.54647 0.33689 0.00649 0.00559 0.00218 0.00333 1.10433 0.88498 0.20639 0.22617 0.20624 0.72893 0.48818 0.53236 0.48606 0.52168 0.34875 0.39353 0.34035 0.04172 0.01281 -0.01773 0.00498 0.00896 0.00625 0.00558 0.00389 0.00979 0.27043 0.49337 0.10841 -0.00721 0.00949 0.00698 0.00691 0.27021 0.48723 0.09008 0.00426 0.00924 0.00858 0.00577 0.27097 0.49042 0.10002 0.00009 0.00537 0.00668 0.01146 1.10433 0.88497 0.20658 0.20678 0.22504 0.72954 0.48744 0.48712 0.53087 0.52008 0.34314 0.34728 0.39044 0.03787 0.01307 0.01596 -0.02116 0.00475 0.01069 0.00530 0.00774 0.00606 0.27099 0.49116 0.10144 -0.00114 0.00539 0.01141 0.00674 0.27017 0.48731 0.09024 0.00227 0.00927 0.00721 0.00708 0.27049 0.49239 0.10626 -0.00956 0.00938 0.00555 0.00840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C H H H C H H H -0.417029 -0.422310 0.277466 0.037049 0.311008 -0.152615 -0.116181 -0.069577 0.445259 0.211960 0.211000 0.224649 -0.161366 -0.544202 0.111622 0.124638 0.114991 -0.543902 0.114003 0.126445 0.117092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 18 C C C N N N B C C 0.230580 -0.144844 0.037049 0.311008 -0.152615 0.329078 -0.230944 -0.192951 -0.186362 0.00000 123.208 12.232 112.274 -3.715 -15.712 102.640 112.833 3.662 105.074 3.138 -16.480 99.122 -0.0004 -0.0002 0.0004 7.8783 8.6430 13.0785 32.0100 54.8168 89.6507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7043 54.6828 89.6023 125.9068 201.3082 225.6452 229.2870 250.3288 359.9538 392.1520 412.5481 535.6879 684.7268 708.1965 722.9559 756.0098 775.2788 785.5863 806.6770 836.6424 907.5363 949.9182 1018.4439 1046.8561 1081.4007 1093.3900 1124.9244 1135.5581 1158.6075 1174.5765 1241.1081 1306.3014 1313.2900 1316.0863 1403.9739 1452.3697 1456.6652 1468.0922 1473.8324 1479.3604 1484.4838 1486.2896 1488.1762 1520.2104 1599.2693 2286.3536 2985.6738 2987.4794 3045.1481 3047.6144 3066.8498 3068.0772 3088.5627 3178.6228 3202.1775 3303.9639 3651.4098 3.1406 1.0683 3.0069 2.6702 1.0326 1.2411 2.2454 2.5427 2.5828 4.5697 2.9364 2.4657 3.9471 3.9601 3.6122 1.1468 2.3994 1.1437 1.4416 1.4659 1.4529 1.9524 2.0628 3.1350 1.9273 2.6977 1.6240 1.6489 1.3442 1.7589 2.1512 1.3260 2.2605 1.7118 3.7707 2.1860 1.5125 1.0536 1.0520 1.0719 1.0799 1.4137 1.4155 1.4690 3.4774 1.0824 1.0389 1.0382 1.0974 1.0962 1.0991 1.0986 1.0323 1.1072 1.1066 1.1012 1.0837 0.0011 0.0019 0.0142 0.0249 0.0247 0.0372 0.0696 0.0939 0.1972 0.4140 0.2945 0.4169 1.0903 1.1702 1.1124 0.3862 0.8497 0.4159 0.5527 0.6045 0.7050 1.0380 1.2606 2.0243 1.3279 1.9002 1.2108 1.2527 1.0632 1.4297 1.9523 1.3332 2.2971 1.7469 4.3791 2.7167 1.8909 1.3379 1.3464 1.3822 1.4021 1.8400 1.8470 2.0003 5.2402 3.3336 5.4562 5.4595 5.9953 5.9986 6.0908 6.0930 5.8019 6.5908 6.6853 7.0826 8.5129 0.0707 0.0243 0.1836 1.8712 0.0165 0.4028 0.8620 3.7037 0.8620 5.3595 11.9153 4.0063 7.3791 3.6875 5.2343 4.4020 1.2388 95.7447 0.2045 23.1704 10.1449 0.8997 7.9159 22.4375 4.2230 67.9487 62.9722 31.4399 0.9306 72.7986 101.5479 29.5420 6.8922 8.0568 40.4840 11.8484 5.6559 0.0303 1.9898 2.6789 3.7216 24.6499 20.7109 4.9038 39.0839 419.3700 75.3316 64.2070 58.0264 123.2054 32.5740 129.8745 12.0587 2.3205 0.1370 5.1843 146.3302 0.01 -0.05 -0.05 0.03 -0.12 -0.14 0.05 -0.23 -0.28 0.01 -0.04 -0.05 0.00 -0.02 -0.02 -0.03 0.11 0.14 -0.03 0.10 0.12 0.02 -0.06 -0.06 -0.05 0.18 0.22 -0.03 -0.03 -0.23 -0.02 0.06 0.06 0.10 -0.20 -0.01 0.05 -0.17 -0.16 0.12 -0.07 0.14 0.10 0.04 0.23 0.14 -0.08 0.16 0.19 -0.17 0.17 -0.12 0.11 -0.11 -0.19 0.12 -0.24 -0.12 0.11 -0.11 -0.15 0.22 -0.01 -0.00 0.01 0.01 0.01 -0.03 -0.03 0.01 -0.06 -0.07 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.02 0.02 -0.01 0.02 0.03 0.00 -0.00 -0.00 -0.01 0.04 0.05 0.07 -0.10 0.57 0.13 -0.39 -0.37 -0.20 0.52 -0.15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.13 -0.14 -0.03 0.08 0.09 -0.04 0.09 0.12 -0.03 0.11 0.12 0.00 -0.01 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