Gaussian 16 GINC-IRENE3556 ZOUBRITL MeQHBCl2_ESP ES64L-G16RevC.01 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 159.7692 AuxInfo=1/0/N:8,1,3,7,12,13,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6061,1.6501,1.1574;2.6671,2.1956,2.0847;3.141,.4377,.7579;1.9186,2.0937,.1008;2.009,1.2183,-.9231;2.7333,.2309,-.5372;4.0175,-.5369,1.5452;1.1901,3.3387,-.0646;1.8537,4.1143,-.448;.3806,3.1665,-.7709;.7809,3.6417,.8976;4.4702,-.1605,3.2117;4.5974,-2.0327,.8407; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCl2_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBCl2/Reactant/MeQHBCl2_ chk=MeQHBCl2_ESP.chk # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosy 1/6=300,8=1,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=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=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBCl2_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBCl2_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00545 0.00928 0.01049 0.01773 0.05417 0.05964 0.06007 0.06182 0.06855 0.10113 0.12366 0.13421 0.13583 0.14996 0.16351 0.17941 0.19178 0.21455 0.23303 0.26403 0.27461 0.30252 0.34318 0.35052 0.35280 0.35903 0.37808 0.38127 0.43310 0.44127 0.54849 0.59996 -4.11856436e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03640 2.61545 2.52530 2.59558 2.88941 2.55151 2.74379 2.42609 3.34007 3.31107 2.06047 2.05587 2.05722 2.30485 2.14308 1.83525 1.86428 2.25410 2.16480 1.92836 2.25599 2.09804 1.88430 1.91258 2.09046 2.12568 2.06704 1.92248 1.88750 1.90355 1.91471 1.91942 1.91587 3.13913 0.00115 0.00131 -3.13667 -3.14113 0.04401 -0.00287 -3.10091 0.00075 3.13896 0.00096 -3.13921 -3.13646 0.00656 0.00344 3.10601 1.54445 -2.64640 -0.56364 -1.54993 0.54240 2.62516 -0.00250 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00008 -0.00004 0.00004 -0.00001 -0.00004 0.00003 -0.00000 0.00004 -0.00004 -0.00005 -0.00005 0.00004 0.00004 -0.00000 0.00002 -0.00032 -0.00033 -0.00033 -0.00035 -0.00036 -0.00036 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 0.00004 -0.00004 0.00001 0.00003 -0.00003 -0.00000 -0.00004 0.00003 0.00004 0.00003 -0.00005 -0.00005 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00035 -0.00036 -0.00036 -0.00035 -0.00036 -0.00036 -0.00000 2.03640 2.61545 2.52530 2.59558 2.88941 2.55151 2.74379 2.42609 3.34007 3.31107 2.06047 2.05587 2.05723 2.30485 2.14308 1.83525 1.86428 2.25410 2.16480 1.92836 2.25599 2.09805 1.88430 1.91258 2.09046 2.12568 2.06704 1.92249 1.88748 1.90356 1.91471 1.91942 1.91587 3.13913 0.00116 0.00131 -3.13666 -3.14113 0.04401 -0.00287 -3.10092 0.00075 3.13896 0.00094 -3.13923 -3.13647 0.00655 0.00344 3.10602 1.54411 -2.64676 -0.56400 -1.55028 0.54204 2.62480 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000521 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.739049e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 3 3 4 4 5 7 7 8 8 8 2 3 4 6 7 5 8 6 12 13 9 10 11 1.0776 1.384 1.3363 1.3735 1.529 1.3502 1.4519 1.2838 1.7675 1.7521 1.0904 1.0879 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 10 11 10 11 11 132.058 122.7895 105.1522 106.8155 129.1502 124.0339 110.4868 129.2585 120.2091 107.9625 109.5826 119.7747 121.7927 118.4326 110.1502 108.1459 109.0651 109.7047 109.9748 109.7712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 12 13 6 6 9 10 11 9 10 11 179.8588 0.0658 0.0751 -179.7179 -179.9735 2.5218 -0.1645 -177.6693 0.043 179.8493 0.0548 -179.8633 -179.7061 0.3759 0.197 177.9615 88.4905 -151.6276 -32.2941 -88.8046 31.0772 150.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 No pseudopotential on this center. 13 17 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0.000000 1.077612 0.000000 1.384051 2.252786 0.000000 1.336331 2.122900 2.160640 0.000000 2.207133 3.230391 2.171749 1.350176 0.000000 2.214074 3.277067 1.373505 2.130919 1.283851 0.000000 2.631642 3.095341 1.529016 3.662199 3.634135 2.564224 0.000000 2.519859 2.847464 3.591445 1.451957 2.429850 3.501920 5.060254 0.000000 3.035654 3.279874 4.077783 2.094743 2.938862 3.982749 5.503442 1.090364 0.000000 3.312111 3.784832 4.171693 2.067854 2.543732 3.769249 5.683835 1.087933 1.781135 0.000000 2.713835 2.656687 3.981794 2.079789 3.270530 4.183762 5.324950 1.088621 1.784639 1.780412 0.000000 3.312683 3.173740 2.854099 4.611979 5.005544 4.150311 1.767491 5.808489 6.205909 6.607185 5.781231 0.000000 4.198659 4.811650 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12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10443 0.88459 0.18906 0.22838 0.22141 0.76399 0.46161 0.51881 0.49459 0.45578 0.25243 0.20775 0.18356 0.15440 0.06159 0.08945 0.03284 0.01607 0.01450 0.02323 0.01503 0.00870 0.26807 0.47360 0.02308 -0.02573 0.00515 0.00706 0.01337 1.10438 0.88477 0.20544 0.22413 0.21000 0.75521 0.50828 0.52549 0.49916 0.44341 0.32277 0.23748 0.14951 -0.16180 0.07217 0.18059 0.04192 0.02011 0.01590 0.01879 0.00850 0.01027 1.09539 0.89598 0.27793 0.25821 0.25301 0.87093 0.63107 0.59931 0.58710 0.60605 0.45927 0.34732 0.29353 -0.24032 -0.06639 -0.05769 -0.07351 0.01173 0.00958 0.01476 0.00778 0.00768 1.09596 0.89541 0.24237 0.21440 0.27443 0.93795 0.55733 0.51293 0.62021 0.80535 0.35294 0.18249 0.29263 -0.15255 0.03203 0.02677 0.05444 0.01033 0.00961 0.01961 0.01043 0.00965 1.09582 0.89548 0.21535 0.26968 0.26142 0.91801 0.50815 0.60673 0.59610 0.79246 0.32514 0.32796 0.29892 0.02898 -0.02484 -0.01062 -0.03241 0.01240 0.00610 0.00971 0.00988 0.01088 1.13296 0.85458 0.10909 0.15497 0.15535 0.68379 0.28856 0.38835 0.40049 0.22027 0.13665 0.05219 0.01604 -0.01889 0.08311 0.06657 0.03708 0.04538 0.03232 0.05039 0.02972 0.02750 1.10433 0.88496 0.21723 0.18915 0.23332 0.73999 0.52244 0.47122 0.55086 0.48548 0.28952 0.17767 0.33042 0.10356 0.01953 -0.00612 -0.00467 0.01018 0.01017 0.00745 0.01143 0.01882 0.27071 0.47539 0.01900 -0.00850 0.00728 0.00838 0.00624 0.26979 0.46910 0.02899 -0.00016 0.00969 0.00345 0.00889 0.27068 0.47965 0.04400 -0.00185 0.00632 0.00446 0.01144 0.77752 1.18743 0.89440 1.08860 0.99372 1.04819 -0.03232 -0.07274 -0.08367 -0.03429 1.54251 1.54154 1.54683 0.42797 0.42967 0.41969 0.37575 0.38712 0.33500 1.03019 1.05124 0.86570 0.50768 0.51674 0.25537 0.00911 0.00432 0.00401 0.00046 0.00051 0.77753 1.18742 0.89448 1.08843 0.99514 1.04809 -0.08807 -0.06637 -0.04034 -0.07330 1.54287 1.54606 1.54195 0.42726 0.42113 0.42886 0.37226 0.34256 0.38363 1.01680 0.89206 1.03302 0.48516 0.30504 0.46645 0.00231 0.00148 0.00593 0.00505 0.00448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B C H H H Cl Cl -0.382180 0.235403 -0.276488 0.211296 -0.004729 -0.121323 0.053529 -0.366930 0.221502 0.210249 0.185289 -0.018261 0.052642 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.414786 -0.401626 -0.397075 -0.374126 -0.364012 -0.005604 0.035964 0.042070 0.054219 0.064182 2.212168 2.508616 1.673817 2.185922 1.502211 1.377273 0.158601 1.547275 0.229368 0.184107 1.223202163912D+03 -2.3279 5.7109 2.1943 6.5459 -77.4869 -49.8337 -69.5975 10.9281 2.2288 4.6930 -11.8475 15.8057 -3.9581 10.9281 2.2288 4.6930 -697.0746 -14.8053 -189.1726 -195.4650 6.3539 -72.2709 -231.7530 -16.6728 -57.7222 13.8861 -5107.8834 -983.2054 -1126.9653 227.7179 -927.3047 203.6172 95.8886 -857.7990 107.5983 -988.6438 -1075.6833 -369.5035 73.6540 -275.0714 66.2080 0 -1226.2887606 5.276E-9 3.809E-6 -8.8083514,11.7511281,-2.9427766,8.1247504,1.6570575,3.4891367 C01 [X(C3H4B1Cl2N3)] -0.9158829 2.2468413 0.8633047 0.000001491 -0.000000340 -0.000000197 0.000003626 -0.000000913 0.000000023 0.000001461 0.000000556 -0.000002636 -0.000001991 -0.000000001 0.000002141 -0.000004181 0.000000647 0.000001135 -0.000002040 0.000001074 -0.000001623 0.000004759 0.000000817 -0.000005983 -0.000003664 -0.000000816 0.000005155 -0.000005594 0.000000137 0.000003901 -0.000005652 -0.000001118 0.000007283 -0.000001369 -0.000001882 0.000006364 0.000009175 0.000000008 -0.000006914 0.000003979 0.000001832 -0.000008649 159.7692 AuxInfo=1/0/N:8,1,3,7,12,13,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6065,1.6504,1.1573;2.6681,2.1962,2.0844;3.1412,.4379,.7579;1.9186,2.0937,.1008;2.0083,1.2179,-.9228;2.7325,.2306,-.5369;4.0176,-.5368,1.5451;1.19,3.3387,-.0646;1.8542,4.1149,-.4456;.3822,3.167,-.7728;.7786,3.6404,.8971;4.4712,-.1601,3.2114;4.5966,-2.0331,.8409; Gaussian 16 9-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 0 159.7692 AuxInfo=1/0/N:8,1,3,7,12,13,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6061,1.6501,1.1574;2.6671,2.1956,2.0847;3.141,.4377,.7579;1.9186,2.0937,.1008;2.009,1.2183,-.9231;2.7333,.2309,-.5372;4.0175,-.5369,1.5452;1.1901,3.3387,-.0646;1.8537,4.1143,-.448;.3806,3.1665,-.7709;.7809,3.6417,.8976;4.4702,-.1605,3.2117;4.5974,-2.0327,.8407; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBCl2/Reactant/MeQHBCl2_ chk=MeQHBCl2_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 MeQCNBF2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBCl2_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 17 No pseudopotential on this center. 13 17 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0.000000 1.077612 0.000000 1.384051 2.252786 0.000000 1.336331 2.122900 2.160640 0.000000 2.207133 3.230391 2.171749 1.350176 0.000000 2.214074 3.277067 1.373505 2.130919 1.283851 0.000000 2.631642 3.095341 1.529016 3.662199 3.634135 2.564224 0.000000 2.519859 2.847464 3.591445 1.451957 2.429850 3.501920 5.060254 0.000000 3.035654 3.279874 4.077783 2.094743 2.938862 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-0.00390 -0.00288 -0.00213 0.00654 0.00036 0.00092 -0.00119 -0.00579 -0.00202 0.00121 0.00437 0.00062 0.00295 -0.00111 -0.00056 -0.00091 -0.00234 -0.03721 -0.00039 -0.00193 -0.00061 -0.00020 0.00292 0.00276 0.00091 -0.00051 0.00085 0.02905 -0.00227 0.00332 0.00296 0.00362 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 13 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10443 0.88459 0.18906 0.22836 0.22143 0.76399 0.46160 0.51877 0.49461 0.45574 0.25252 0.20776 0.18353 0.15390 0.06155 0.08962 0.03282 0.01608 0.01450 0.02323 0.01503 0.00870 0.26808 0.47359 0.02310 -0.02568 0.00515 0.00706 0.01337 1.10438 0.88477 0.20543 0.22413 0.21001 0.75520 0.50828 0.52549 0.49917 0.44341 0.32292 0.23751 0.14938 -0.16183 0.07240 0.18067 0.04194 0.02012 0.01590 0.01879 0.00850 0.01026 1.09539 0.89598 0.27793 0.25822 0.25300 0.87093 0.63108 0.59932 0.58708 0.60604 0.45929 0.34737 0.29343 -0.24037 -0.06638 -0.05763 -0.07337 0.01173 0.00959 0.01477 0.00777 0.00767 1.09596 0.89541 0.24233 0.21442 0.27447 0.93793 0.55726 0.51297 0.62028 0.80536 0.35288 0.18259 0.29257 -0.15220 0.03199 0.02661 0.05454 0.01033 0.00961 0.01960 0.01043 0.00965 1.09582 0.89548 0.21536 0.26963 0.26145 0.91802 0.50817 0.60664 0.59616 0.79249 0.32519 0.32794 0.29886 0.02880 -0.02488 -0.01074 -0.03242 0.01241 0.00610 0.00971 0.00988 0.01088 1.13296 0.85458 0.10910 0.15493 0.15537 0.68379 0.28859 0.38826 0.40055 0.22027 0.13664 0.05225 0.01599 -0.01888 0.08312 0.06656 0.03706 0.04538 0.03234 0.05039 0.02971 0.02748 1.10433 0.88496 0.21724 0.18914 0.23331 0.73999 0.52247 0.47120 0.55084 0.48543 0.28956 0.17764 0.33038 0.10358 0.01951 -0.00612 -0.00458 0.01018 0.01015 0.00747 0.01145 0.01881 0.27070 0.47538 0.01896 -0.00850 0.00727 0.00837 0.00625 0.26979 0.46912 0.02900 -0.00018 0.00971 0.00345 0.00887 0.27068 0.47967 0.04399 -0.00184 0.00631 0.00447 0.01145 0.77752 1.18743 0.89440 1.08860 0.99371 1.04819 -0.03233 -0.07276 -0.08367 -0.03427 1.54250 1.54154 1.54683 0.42797 0.42967 0.41969 0.37577 0.38712 0.33499 1.03025 1.05124 0.86564 0.50776 0.51677 0.25527 0.00912 0.00432 0.00401 0.00046 0.00051 0.77753 1.18742 0.89448 1.08843 0.99514 1.04810 -0.08809 -0.06634 -0.04038 -0.07331 1.54288 1.54606 1.54195 0.42726 0.42113 0.42886 0.37224 0.34258 0.38363 1.01673 0.89214 1.03301 0.48506 0.30516 0.46642 0.00231 0.00148 0.00593 0.00505 0.00449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B C H H H Cl Cl -0.381825 0.235333 -0.276825 0.211168 -0.004993 -0.120945 0.053546 -0.366926 0.221565 0.210237 0.185263 -0.018259 0.052661 -0.00000 alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.414783 -0.401626 -0.397086 -0.374127 -0.364003 -0.005598 0.035962 0.042065 0.054217 0.064170 2.212102 2.508642 1.673809 2.185957 1.502221 1.377351 0.158654 1.547357 0.229363 0.184201 1.223202113340D+03 -2.3301 5.7101 2.1951 6.5462 -77.4968 -49.8324 -69.6011 10.9240 2.2318 4.6949 -11.8534 15.8111 -3.9577 10.9240 2.2318 4.6949 -697.1195 -14.8049 -189.1649 -195.4712 6.3371 -72.2628 -231.7657 -16.6746 -57.7208 13.8862 -5107.9822 -983.0851 -1127.1762 227.7002 -927.1594 203.6279 95.9299 -857.6930 107.6772 -988.6558 -1075.7580 -369.5123 73.6534 -275.0531 66.2224 GINC-IRENE3556 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQCNBF2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-1226.2887605 RMSD=1.471e-09 Dipole=-0.9167387,2.2465157,0.8636151 Quadrupole=-8.8127141,11.7551441,-2.94243,8.1217252,1.6593079,3.4905345 PG=C01 [X(C3H4B1Cl2N3)] 0 2.6060795093 1.6501367057 1.1573646376 0 2.6670704312 2.1955834341 2.0847353638 0 3.1409907516 0.4377346277 0.7579298704 0 1.9186357087 2.093734652 0.1007556377 0 2.0090314278 1.2182531258 -0.9231268575 0 2.733251062 0.2308954973 -0.5372461956 0 4.0175210083 -0.5368663958 1.5451646314 0 1.1900592089 3.3387279052 -0.0646162769 0 1.8537153149 4.1142876461 -0.4479704379 0 0.3806495716 3.1665252687 -0.7708743097 0 0.7809047365 3.6416632012 0.8976299976 0 4.4702432734 -0.1604928635 3.211721116 0 4.5973778159 -2.0326884545 0.8407080931 Gaussian 16 GINC-IRENE3270 ZOUBRITL MeQHBCl2 ES64L-G16RevC.01 8-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=300 159.7692 0 1 AuxInfo=1/0/N:8,1,3,7,12,13,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6063,1.6501,1.157;2.6532,2.1882,2.0893;3.1453,.4395,.757;1.9407,2.1053,.0916;2.0451,1.238,-.9374;2.7599,.2453,-.5469;4.0091,-.5416,1.5495;1.1833,3.3338,-.0673;1.8178,4.0978,-.5148;.322,3.1485,-.7077;.8477,3.6629,.9141;4.4368,-.1778,3.2256;4.5984,-2.0325,.8423; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCl2_restart.log nprocshared=64 mem=30GB chk=MeQHBCl2_restart.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 MeQHBCl2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 3 3 4 4 5 7 7 8 8 8 2 3 4 6 7 5 8 6 12 13 9 10 11 1.0775 1.3843 1.3361 1.3734 1.5286 1.3497 1.4519 1.2841 1.7677 1.7522 1.0893 1.0891 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 10 11 10 11 11 132.0537 122.7889 105.1574 106.7789 129.1628 124.0582 110.5163 129.4435 120.0397 107.9365 109.6108 119.7515 121.7963 118.4522 109.5469 109.4481 108.547 109.781 109.755 109.7426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 13 12 13 6 6 9 10 11 9 10 11 3 179.963 -0.1228 0.0139 179.928 -179.9959 0.2399 -0.0408 -179.805 0.0189 -179.9008 0.1636 -179.7568 -179.9355 0.144 0.054 179.8437 95.0212 -144.5667 -24.8094 -84.7238 35.6884 155.4457 -0.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00896 0.00998 0.01515 0.01983 0.04576 0.06035 0.06809 0.07560 0.08014 0.15964 0.16024 0.16205 0.18689 0.24268 0.24941 0.24990 0.25022 0.25200 0.28826 0.29586 0.30280 0.34968 0.35022 0.35686 0.36238 0.36307 0.38739 0.45531 0.47840 0.53450 0.58550 0.68772 -1.00210486e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03639 2.61548 2.52530 2.59555 2.88942 2.55146 2.74380 2.42613 3.34007 3.31106 2.06049 2.05590 2.05720 2.30484 2.14306 1.83528 1.86432 2.25405 2.16481 1.92827 2.25599 2.09811 1.88443 1.91247 2.09043 2.12572 2.06703 1.92253 1.88761 1.90343 1.91472 1.91941 1.91584 3.13913 0.00042 0.00165 -3.13706 -3.14106 0.04435 -0.00311 -3.10088 0.00042 3.13931 0.00145 -3.13875 -3.13681 0.00618 0.00347 3.10581 1.54737 -2.64338 -0.56066 -1.54672 0.54571 2.62843 -0.00232 0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00006 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00004 0.00007 -0.00003 -0.00004 -0.00011 0.00009 0.00001 0.00001 -0.00002 0.00008 -0.00013 -0.00002 -0.00004 0.00008 0.00004 0.00010 0.00029 -0.00026 -0.00007 -0.00024 -0.00027 0.00009 0.00005 0.00036 0.00018 0.00003 -0.00001 0.00025 0.00021 0.00013 0.00016 -0.00072 -0.00081 -0.00085 -0.00076 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2.52531 2.59557 2.88941 2.55148 2.74379 2.42611 3.34008 3.31106 2.06047 2.05588 2.05721 2.30485 2.14309 1.83524 1.86429 2.25407 2.16483 1.92838 2.25597 2.09804 1.88429 1.91258 2.09045 2.12570 2.06703 1.92247 1.88759 1.90347 1.91471 1.91943 1.91586 3.13907 0.00087 0.00132 -3.13689 -3.14109 0.04410 -0.00289 -3.10088 0.00075 3.13918 0.00114 -3.13900 -3.13654 0.00650 0.00346 3.10599 1.54669 -2.64411 -0.56135 -1.54763 0.54475 2.62751 -0.00252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.001201 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.963478e-08 Optimization completed. -- Stationary point found. 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0.0 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 13 12 13 6 6 9 10 11 9 10 11 179.8587 0.0241 0.0946 -179.7401 -179.9697 2.5408 -0.178 -177.6675 0.0238 179.8691 0.0828 -179.8371 -179.7262 0.3539 0.1989 177.9496 88.6576 -151.4548 -32.1237 -88.6208 31.2669 150.598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 No pseudopotential on this center. 13 17 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 159.7692 AuxInfo=1/0/N:8,1,3,7,12,13,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6063,1.6501,1.157;2.6532,2.1882,2.0893;3.1453,.4394,.757;1.9407,2.1053,.0916;2.0451,1.238,-.9374;2.7599,.2453,-.5469;4.0091,-.5416,1.5495;1.1833,3.3338,-.0673;1.8178,4.0978,-.5148;.322,3.1485,-.7077;.8477,3.6629,.9141;4.4369,-.1778,3.2256;4.5984,-2.0325,.8423; 0.000000 1.077464 0.000000 1.384291 2.252845 0.000000 1.336145 2.122612 2.160738 0.000000 2.207073 3.230089 2.172338 1.349731 0.000000 2.213664 3.276538 1.373443 2.130290 1.284082 0.000000 2.631665 3.095433 1.528626 3.661939 3.634409 2.564100 0.000000 2.521565 2.850219 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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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 13 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10443 0.88459 0.18906 0.22836 0.22143 0.76399 0.46160 0.51877 0.49461 0.45574 0.25252 0.20776 0.18353 0.15390 0.06155 0.08962 0.03282 0.01608 0.01450 0.02323 0.01503 0.00870 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0.52247 0.47120 0.55084 0.48543 0.28956 0.17764 0.33038 0.10358 0.01951 -0.00612 -0.00458 0.01018 0.01015 0.00747 0.01145 0.01881 0.27070 0.47538 0.01896 -0.00850 0.00727 0.00837 0.00625 0.26979 0.46912 0.02900 -0.00018 0.00971 0.00345 0.00887 0.27068 0.47967 0.04399 -0.00184 0.00631 0.00447 0.01145 0.77752 1.18743 0.89440 1.08860 0.99371 1.04819 -0.03233 -0.07276 -0.08367 -0.03427 1.54250 1.54154 1.54683 0.42797 0.42967 0.41969 0.37577 0.38712 0.33499 1.03025 1.05124 0.86564 0.50776 0.51677 0.25527 0.00912 0.00432 0.00401 0.00046 0.00051 0.77753 1.18742 0.89448 1.08843 0.99514 1.04810 -0.08809 -0.06634 -0.04038 -0.07331 1.54288 1.54606 1.54195 0.42726 0.42113 0.42886 0.37224 0.34258 0.38363 1.01673 0.89214 1.03301 0.48506 0.30516 0.46642 0.00231 0.00148 0.00593 0.00505 0.00449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B C H H H Cl Cl -0.381825 0.235333 -0.276825 0.211168 -0.004993 -0.120945 0.053546 -0.366926 0.221565 0.210237 0.185263 -0.018259 0.052661 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.414783 -0.401626 -0.397086 -0.374127 -0.364003 -0.005598 0.035962 0.042065 0.054217 0.064170 2.212102 2.508642 1.673809 2.185957 1.502221 1.377351 0.158654 1.547357 0.229363 0.184201 1.223202113369D+03 -2.3301 5.7101 2.1951 6.5462 -77.4968 -49.8324 -69.6011 10.9240 2.2318 4.6949 -11.8534 15.8111 -3.9577 10.9240 2.2318 4.6949 -697.1195 -14.8049 -189.1650 -195.4712 6.3371 -72.2628 -231.7657 -16.6746 -57.7208 13.8862 -5107.9822 -983.0851 -1127.1762 227.7003 -927.1594 203.6279 95.9299 -857.6930 107.6772 -988.6558 -1075.7580 -369.5123 73.6535 -275.0531 66.2224 0 -1226.2887605 8.872E-9 2.407E-5 -8.812714,11.7551448,-2.9424307,8.1217268,1.6593074,3.4905353 C01 [X(C3H4B1Cl2N3)] -0.9167387 2.2465159 0.863615 -0.000028487 -0.000025289 0.000028012 0.000009376 0.000001306 0.000002630 0.000063383 0.000029733 0.000001653 0.000046405 -0.000026659 0.000009006 -0.000019246 0.000006043 -0.000071988 -0.000058008 0.000034464 0.000030779 -0.000007985 0.000002836 0.000001111 -0.000012352 -0.000012803 -0.000012626 -0.000004364 -0.000009686 0.000007383 -0.000001252 0.000002449 0.000010368 -0.000003373 -0.000001259 0.000011912 0.000010976 -0.000000785 -0.000006218 0.000004929 -0.000000351 -0.000012022 159.7692 AuxInfo=1/0/N:8,1,3,7,12,13,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6061,1.6501,1.1574;2.6671,2.1956,2.0847;3.141,.4377,.7579;1.9186,2.0937,.1008;2.009,1.2183,-.9231;2.7333,.2309,-.5372;4.0175,-.5369,1.5452;1.1901,3.3387,-.0646;1.8537,4.1143,-.448;.3806,3.1665,-.7709;.7809,3.6417,.8976;4.4702,-.1605,3.2117;4.5974,-2.0327,.8407; Gaussian 16 GINC-IRENE3270 ZOUBRITL MeQHBCl2 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 0 159.7692 AuxInfo=1/0/N:8,1,3,7,12,13,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BCHHHClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6061,1.6501,1.1574;2.6671,2.1956,2.0847;3.141,.4377,.7579;1.9186,2.0937,.1008;2.009,1.2183,-.9231;2.7333,.2309,-.5372;4.0175,-.5369,1.5452;1.1901,3.3387,-.0646;1.8537,4.1143,-.448;.3806,3.1665,-.7709;.7809,3.6417,.8976;4.4702,-.1605,3.2117;4.5974,-2.0327,.8407; MeQHBCl2 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 1 1 1 3 3 4 4 5 7 7 8 8 8 2 3 4 6 7 5 8 6 12 13 9 10 11 1.0776 1.3841 1.3363 1.3735 1.529 1.3502 1.452 1.2839 1.7675 1.7521 1.0904 1.0879 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 9 10 11 10 11 11 132.0575 122.7883 105.1538 106.8175 129.1477 124.0346 110.4819 129.2588 120.2131 107.9696 109.5767 119.7731 121.7945 118.4324 110.1528 108.1522 109.0583 109.7051 109.9743 109.7693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 13 12 13 6 6 9 10 11 9 10 11 3 179.8587 0.0241 0.0946 -179.7401 -179.9697 2.5408 -0.178 -177.6675 0.0238 179.8691 0.0828 -179.8371 -179.7262 0.3539 0.1989 177.9496 88.6576 -151.4548 -32.1237 -88.6208 31.2669 150.598 -0.1326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00547 0.00930 0.01046 0.01773 0.05396 0.05961 0.06007 0.06168 0.06854 0.10113 0.12367 0.13421 0.13584 0.15002 0.16351 0.17939 0.19175 0.21455 0.23303 0.26401 0.27445 0.30249 0.34317 0.35050 0.35275 0.35901 0.37807 0.38124 0.43301 0.44113 0.54587 0.59993 Angle between quadratic step and forces= 85.16 degrees. 1 2 3 0.00127394 0.00000144 0.00000000 0.00000140 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03639 2.61548 2.52530 2.59555 2.88942 2.55146 2.74380 2.42613 3.34007 3.31106 2.06049 2.05590 2.05720 2.30484 2.14306 1.83528 1.86432 2.25405 2.16481 1.92827 2.25599 2.09811 1.88443 1.91247 2.09043 2.12572 2.06703 1.92253 1.88761 1.90343 1.91472 1.91941 1.91584 3.13913 0.00042 0.00165 -3.13706 -3.14106 0.04435 -0.00311 -3.10088 0.00042 3.13931 0.00145 -3.13875 -3.13681 0.00618 0.00347 3.10581 1.54737 -2.64338 -0.56066 -1.54672 0.54571 2.62843 -0.00232 0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00006 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00008 -0.00000 -0.00007 -0.00012 0.00010 0.00003 -0.00003 0.00000 -0.00005 -0.00011 0.00012 -0.00001 0.00001 0.00003 0.00000 0.00073 -0.00034 0.00039 -0.00007 -0.00033 0.00024 -0.00003 0.00033 -0.00035 -0.00049 -0.00046 0.00035 0.00038 -0.00003 0.00021 -0.00291 -0.00302 -0.00297 -0.00321 -0.00331 -0.00327 -0.00019 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00008 -0.00000 -0.00007 -0.00012 0.00010 0.00003 -0.00003 0.00000 -0.00005 -0.00011 0.00012 -0.00001 0.00001 0.00003 0.00000 0.00073 -0.00034 0.00039 -0.00007 -0.00033 0.00024 -0.00003 0.00033 -0.00035 -0.00049 -0.00046 0.00035 0.00038 -0.00003 0.00021 -0.00291 -0.00302 -0.00297 -0.00321 -0.00331 -0.00327 -0.00019 2.03640 2.61545 2.52530 2.59558 2.88941 2.55151 2.74379 2.42609 3.34007 3.31107 2.06047 2.05587 2.05722 2.30485 2.14308 1.83525 1.86428 2.25410 2.16480 1.92836 2.25599 2.09804 1.88430 1.91258 2.09046 2.12568 2.06704 1.92248 1.88750 1.90355 1.91471 1.91942 1.91587 3.13913 0.00115 0.00131 -3.13667 -3.14113 0.04401 -0.00287 -3.10091 0.00075 3.13896 0.00096 -3.13921 -3.13646 0.00656 0.00344 3.10601 1.54445 -2.64640 -0.56364 -1.54993 0.54240 2.62516 -0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.004528 0.001274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.780443e-08 0.000000 1.077612 0.000000 1.384051 2.252786 0.000000 1.336331 2.122900 2.160640 0.000000 2.207133 3.230391 2.171749 1.350176 0.000000 2.214074 3.277067 1.373505 2.130919 1.283851 0.000000 2.631642 3.095341 1.529016 3.662199 3.634135 2.564224 0.000000 2.519859 2.847464 3.591445 1.451957 2.429850 3.501920 5.060254 0.000000 3.035654 3.279874 4.077783 2.094743 2.938862 3.982749 5.503442 1.090364 0.000000 3.312111 3.784832 4.171693 2.067854 2.543732 3.769249 5.683835 1.087933 1.781135 0.000000 2.713835 2.656687 3.981794 2.079789 3.270530 4.183762 5.324950 1.088621 1.784639 1.780412 0.000000 3.312683 3.173740 2.854099 4.611979 5.005544 4.150311 1.767491 5.808489 6.205909 6.607185 5.781231 0.000000 4.198659 4.811650 2.868956 4.974993 4.514341 3.239991 1.752135 6.425072 6.853736 6.885479 6.838638 3.023736 0.000000 2.2300631 0.6790462 0.5222880 1 -1226.28876053 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 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=940665101. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.96D-14 2.38D-09 XBig12= 4.23D+01 2.54D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.96D-14 2.38D-09 XBig12= 6.18D+00 4.36D-01. 39 vectors produced by pass 2 Test12= 1.96D-14 2.38D-09 XBig12= 1.23D-01 5.81D-02. 39 vectors produced by pass 3 Test12= 1.96D-14 2.38D-09 XBig12= 1.48D-03 5.19D-03. 39 vectors produced by pass 4 Test12= 1.96D-14 2.38D-09 XBig12= 2.25D-05 6.47D-04. 39 vectors produced by pass 5 Test12= 1.96D-14 2.38D-09 XBig12= 2.43D-07 9.13D-05. 38 vectors produced by pass 6 Test12= 1.96D-14 2.38D-09 XBig12= 2.07D-09 1.03D-05. 21 vectors produced by pass 7 Test12= 1.96D-14 2.38D-09 XBig12= 1.46D-11 4.83D-07. 3 vectors produced by pass 8 Test12= 1.96D-14 2.38D-09 XBig12= 1.05D-13 2.81D-08. 1 vectors produced by pass 9 Test12= 1.96D-14 2.38D-09 XBig12= 7.01D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 297 with 42 vectors. Isotropic polarizability for W= 0.000000 103.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.414783 -0.401626 -0.397086 -0.374127 -0.364003 -0.005598 0.035962 0.042065 0.054217 0.064170 2.212102 2.508642 1.673809 2.185957 1.502221 1.377351 0.158654 1.547357 0.229363 0.184201 1.223202114097D+03 PT10831.200S Mon Mar 8 15:52:11 2021 -10.35702 -10.34698 -10.31699 -9.60073 -9.59665 -7.34729 -7.34330 -7.34196 -7.34039 -7.33801 -7.33608 -6.96026 -1.23194 -1.04611 -0.97038 -0.93172 -0.92662 -0.85539 -0.75284 -0.70886 -0.65432 -0.60803 -0.60222 -0.56101 -0.53708 -0.52619 -0.51798 -0.50547 -0.46865 -0.44839 -0.41785 -0.41478 -0.40163 -0.39709 -0.37413 -0.36400 -0.00560 0.03596 0.04206 0.05422 0.06417 0.07288 0.07846 0.08223 0.08707 0.09661 0.11408 0.12530 0.13104 0.13243 0.14572 0.14882 0.15243 0.15843 0.16308 0.16371 0.17306 0.17836 0.18237 0.18889 0.19352 0.19454 0.20194 0.20690 0.21150 0.21395 0.22461 0.23441 0.24121 0.24846 0.24949 0.25937 0.26230 0.26362 0.28820 0.29948 0.30732 0.31349 0.32167 0.33064 0.33600 0.35092 0.35570 0.36095 0.37171 0.39332 0.39727 0.41271 0.44972 0.46376 0.47764 0.49405 0.50625 0.51970 0.53227 0.53991 0.54448 0.55040 0.57282 0.57611 0.59184 0.62105 0.63565 0.64204 0.64257 0.66081 0.67841 0.68613 0.70145 0.72393 0.72755 0.76084 0.77251 0.80884 0.82379 0.85909 0.88473 0.89770 0.90761 0.91768 0.91927 0.93198 0.93936 0.95008 0.95736 0.96648 0.97370 0.98341 1.00468 1.01007 1.03104 1.04407 1.05636 1.08558 1.10071 1.12814 1.14391 1.14779 1.21518 1.22684 1.26355 1.32805 1.36612 1.36891 1.38990 1.39602 1.44396 1.49455 1.50568 1.54162 1.55393 1.56365 1.60557 1.61769 1.63980 1.66559 1.67673 1.68480 1.75577 1.77653 1.82153 1.83085 1.85550 1.94030 1.97098 1.98136 2.01730 2.11117 2.12382 2.15262 2.18907 2.20153 2.24249 2.35056 2.35907 2.37419 2.37944 2.38718 2.40382 2.41988 2.48207 2.49596 2.51139 2.52880 2.55565 2.58922 2.61270 2.64044 2.65345 2.67393 2.72296 2.73721 2.77960 2.81440 2.82325 2.83687 2.87641 2.89643 3.01433 3.04604 3.07016 3.16493 3.22471 3.27504 3.47971 3.62408 3.70977 3.76660 3.79019 3.86389 3.90620 4.02303 4.08793 4.11328 4.13643 4.27417 4.69480 4.91337 5.08570 5.73290 9.85503 9.99990 14.51998 23.89260 24.04363 24.22078 25.95888 26.05830 26.08119 26.23973 26.45843 26.59998 35.53657 35.62231 35.76915 215.93272 216.09761 37 38 39 40 41 42 43 44 45 46 O|O|O|O|O|V|V|V|V|V -0.41478 -0.40163 -0.39709 -0.37413 -0.36400 -0.00560 0.03596 0.04206 0.05422 0.06417 0.01179 0.00346 0.00010 0.00430 0.00024 -0.00014 -0.01122 -0.00100 0.00598 -0.00382 0.01930 0.00565 0.00018 0.00700 0.00038 -0.00024 -0.01857 -0.00171 0.00978 -0.00596 -0.01738 -0.01117 0.09224 -0.03909 0.09352 -0.09674 -0.00397 0.07832 -0.00195 -0.00647 0.04784 0.00810 0.05686 0.04362 0.05486 -0.05473 0.01030 0.04651 -0.00562 0.00322 0.02418 -0.01169 -0.04038 -0.01055 -0.03770 0.03779 0.01986 -0.02653 -0.02312 0.02628 -0.05935 -0.01552 -0.00107 -0.02084 -0.00131 0.00136 0.06273 0.00744 -0.02913 0.01128 -0.02233 -0.01803 0.15043 -0.05900 0.15226 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0.00276 0.00091 -0.00051 0.00085 0.02905 -0.00227 0.00332 0.00296 0.00362 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 13 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|13 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10443 0.88459 0.18906 0.22836 0.22143 0.76399 0.46160 0.51877 0.49461 0.45574 0.25252 0.20776 0.18353 0.15390 0.06155 0.08962 0.03282 0.01608 0.01450 0.02323 0.01503 0.00870 0.26808 0.47359 0.02310 -0.02568 0.00515 0.00706 0.01337 1.10438 0.88477 0.20543 0.22413 0.21001 0.75520 0.50828 0.52549 0.49917 0.44341 0.32292 0.23751 0.14938 -0.16183 0.07240 0.18067 0.04194 0.02012 0.01590 0.01879 0.00850 0.01026 1.09539 0.89598 0.27793 0.25822 0.25300 0.87093 0.63108 0.59932 0.58708 0.60604 0.45929 0.34737 0.29343 -0.24037 -0.06638 -0.05763 -0.07337 0.01173 0.00959 0.01477 0.00777 0.00767 1.09596 0.89541 0.24233 0.21442 0.27447 0.93793 0.55726 0.51297 0.62028 0.80536 0.35288 0.18259 0.29257 -0.15220 0.03199 0.02661 0.05454 0.01033 0.00961 0.01960 0.01043 0.00965 1.09582 0.89548 0.21536 0.26963 0.26145 0.91802 0.50817 0.60664 0.59616 0.79249 0.32519 0.32794 0.29886 0.02880 -0.02488 -0.01074 -0.03242 0.01241 0.00610 0.00971 0.00988 0.01088 1.13296 0.85458 0.10910 0.15493 0.15537 0.68379 0.28859 0.38826 0.40055 0.22027 0.13664 0.05225 0.01599 -0.01888 0.08312 0.06656 0.03706 0.04538 0.03234 0.05039 0.02971 0.02748 1.10433 0.88496 0.21724 0.18914 0.23331 0.73999 0.52247 0.47120 0.55084 0.48543 0.28956 0.17764 0.33038 0.10358 0.01951 -0.00612 -0.00458 0.01018 0.01015 0.00747 0.01145 0.01881 0.27070 0.47538 0.01896 -0.00850 0.00727 0.00837 0.00625 0.26979 0.46912 0.02900 -0.00018 0.00971 0.00345 0.00887 0.27068 0.47967 0.04399 -0.00184 0.00631 0.00447 0.01145 0.77752 1.18743 0.89440 1.08860 0.99371 1.04819 -0.03233 -0.07276 -0.08367 -0.03427 1.54250 1.54154 1.54683 0.42797 0.42967 0.41969 0.37577 0.38712 0.33499 1.03025 1.05124 0.86564 0.50776 0.51677 0.25527 0.00912 0.00432 0.00401 0.00046 0.00051 0.77753 1.18742 0.89448 1.08843 0.99514 1.04810 -0.08809 -0.06634 -0.04038 -0.07331 1.54288 1.54606 1.54195 0.42726 0.42113 0.42886 0.37224 0.34258 0.38363 1.01673 0.89214 1.03301 0.48506 0.30516 0.46642 0.00231 0.00148 0.00593 0.00505 0.00449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B C H H H Cl Cl -0.381825 0.235333 -0.276825 0.211168 -0.004993 -0.120945 0.053546 -0.366926 0.221565 0.210237 0.185263 -0.018259 0.052661 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 C C N N N B C Cl Cl -0.146493 -0.276825 0.211168 -0.004993 -0.120945 0.053546 0.250140 -0.018259 0.052661 -0.00000 86.902 -29.940 116.948 17.600 0.548 107.945 82.716 -19.956 107.530 12.239 7.578 107.941 -4.3131 0.0012 0.0022 0.0033 5.4649 14.0494 54.2532 63.5432 109.7593 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 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 54.2311 63.2182 109.7457 119.3308 219.1759 255.3308 295.3685 402.5195 430.4590 515.7918 663.7464 707.3919 738.0910 873.3490 879.8507 942.5184 1038.2901 1082.3862 1095.0986 1153.4206 1195.8267 1283.9004 1316.5055 1420.6228 1458.0818 1486.2602 1493.5617 1543.9029 1573.5240 3080.6923 3168.1817 3191.3668 3293.0656 6.9215 1.0336 8.2072 5.1681 15.8429 5.0617 5.5076 20.6978 4.1539 9.5845 3.9798 4.7569 8.6023 8.6439 1.4541 11.5005 3.2671 3.6749 2.0496 1.3658 2.4729 2.9857 10.7159 7.0940 1.2954 1.0458 1.3725 2.8163 5.2592 1.0337 1.1048 1.1064 1.1018 0.0120 0.0024 0.0582 0.0434 0.4484 0.1944 0.2831 1.9758 0.4535 1.5023 1.0330 1.4025 2.7611 3.8845 0.6632 6.0193 2.0752 2.5367 1.4482 1.0705 2.0835 2.8997 10.9427 8.4352 1.6226 1.3611 1.8038 3.9551 7.6721 5.7802 6.5333 6.6390 7.0395 11.0485 0.5267 3.0190 1.0512 1.2920 2.1804 1.8355 0.2128 7.7903 6.4295 8.6879 2.2956 2.5098 244.2559 18.3838 462.5819 21.0021 3.7499 25.5528 7.7544 162.6450 18.6743 126.3256 24.4571 5.6170 19.4465 34.5716 4.2921 224.4939 25.7063 5.6549 1.6746 4.6905 -0.14 -0.08 0.05 -0.35 -0.21 0.14 0.07 0.04 -0.03 -0.04 -0.03 0.02 0.23 0.13 -0.09 0.29 0.16 -0.12 0.02 0.01 -0.01 -0.22 -0.12 0.10 -0.30 0.03 0.27 -0.12 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