Gaussian 16 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.86560320000001 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:14nC3HC3NN2BCHHHHHC3F/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;/rC:2.7384,1.6294,1.0478;2.8967,2.2201,1.9368;3.1873,.3673,.7079;1.9875,2.0893,.0072;2.697,.0514,-.5719;4.0604,-.5323,1.5642;1.2945,3.3612,-.1204;1.6734,3.9119,-.9815;.223,3.1968,-.2359;1.4733,3.9407,.783;4.4083,-.1373,2.6397;4.3976,-1.6113,1.1819;2.0189,1.0822,-.9117;1.3653,1.246,-2.0475; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=F_H-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/NCNLP/F_H/Reactant/F_H.chk chk=F_H-NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 F_H NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "F_H-NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 9 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0.000000 1.078985 0.000000 1.382004 2.242163 0.000000 1.363156 2.137023 2.212669 0.000000 2.261706 3.322129 1.406465 2.234288 0.000000 2.585973 3.011395 1.518155 3.687008 2.600482 0.000000 2.539469 2.846277 3.637669 1.454078 3.623010 5.064372 0.000000 3.234524 3.588194 4.208378 2.097155 4.014887 5.650626 1.090102 0.000000 3.229841 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3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10451 0.88455 0.18643 0.23408 0.21062 0.76604 0.45627 0.52359 0.48457 0.44834 0.26652 0.20323 0.18365 0.03149 0.03749 0.04947 0.01631 0.01505 0.01342 0.02430 0.01532 0.01019 0.26937 0.48160 0.02966 -0.05688 0.00569 0.00727 0.01243 1.10446 0.88477 0.20253 0.22691 0.19984 0.75137 0.49962 0.52339 0.48886 0.48112 0.32789 0.20651 0.16287 0.06800 -0.02904 -0.02251 -0.04994 0.02230 0.01711 0.01777 0.00984 0.01132 1.09526 0.89609 0.28204 0.25755 0.26258 0.85001 0.63999 0.59438 0.60145 0.61654 0.47563 0.34139 0.36369 -0.17969 -0.04829 -0.02979 -0.04000 0.00736 0.00610 0.01212 0.00696 0.00663 1.09562 0.89560 0.23161 0.28757 0.24850 0.88469 0.53566 0.62867 0.57348 0.81454 0.36726 0.35682 0.32845 -0.05476 -0.03170 -0.01108 -0.02886 0.00869 0.00379 0.00907 0.00787 0.00950 1.13275 0.85407 0.08984 0.18694 0.18254 0.67187 0.19517 0.37445 0.36931 0.45332 0.07318 0.17777 0.17365 0.05688 -0.00207 0.02253 0.00481 0.01212 0.00784 0.01414 0.01130 0.00906 1.10433 0.88497 0.21934 0.18589 0.23324 0.73758 0.52719 0.46443 0.54983 0.49009 0.29280 0.17488 0.34122 0.14485 0.00069 -0.01103 0.00086 0.01108 0.00428 0.01300 0.01679 0.01445 0.27098 0.47552 0.02738 -0.00994 0.00537 0.00605 0.01043 0.27098 0.47558 0.02699 -0.01027 0.01336 0.00330 0.00519 0.27080 0.48075 0.04243 0.00722 0.00481 0.00663 0.01083 0.26252 0.56012 0.20270 -0.03792 0.00196 0.00305 0.00863 0.26244 0.56156 0.17846 0.03922 0.00190 0.00902 0.00316 1.10453 0.88484 0.20723 0.23159 0.18245 0.76083 0.49789 0.50778 0.45445 0.25343 0.17481 0.10379 -0.00548 0.01764 0.04007 0.03420 0.05811 0.04620 0.04134 0.05486 0.03388 0.02647 1.07786 0.91682 0.39904 0.42743 0.34927 1.08512 0.79691 0.84192 0.72013 0.89070 0.56916 0.62179 0.46766 -0.01828 0.00543 0.00600 0.00424 0.00202 0.00216 0.00094 0.00043 0.00029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H H H C F -0.165444 0.250857 -0.104982 -0.018003 -0.160986 -0.071488 -0.400760 0.214214 0.214876 0.176527 -0.001071 -0.055758 0.289085 -0.167066 -0.00000 alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.442322 -0.416156 -0.382860 -0.380743 -0.329642 0.006361 0.035908 0.057458 0.063358 0.065230 1.355268 0.870642 1.876560 1.623418 1.436184 0.916543 0.149171 0.146368 0.150505 0.378857 3.887851874517D+02 -2.0542 5.7618 1.5505 6.3105 -57.1747 -31.7008 -49.6547 10.9588 2.2079 1.9873 -10.9980 14.4759 -3.4779 10.9588 2.2079 1.9873 -394.6353 -106.3407 -8.1337 -95.8544 -28.3673 -5.4137 -124.2765 -48.2873 0.6772 5.8067 -2239.9634 -716.7982 -436.1549 -190.8862 -183.5953 -170.6517 54.5108 -156.0906 60.6179 -469.8834 -449.2789 -200.6895 34.1395 -39.3877 -62.3327 GINC-IRENE3319 ZOUBRITL 2021-03-15T00:00:00.000 0 F_H NBO 0 1 Version=ES64L-G16RevC.01 HF=-390.1934491 RMSD=1.232e-09 Dipole=-0.8081699,2.2668675,0.6100301 Quadrupole=-8.1767281,10.7624963,-2.5857682,8.1475812,1.6414944,1.4775317 PG=C01 [X(C4H6B1F1N2)] 0 2.7384328935 1.6294124604 1.0477805307 0 2.896684769 2.2200640597 1.9367665416 0 3.1872883793 0.3672882728 0.7079196272 0 1.9874935803 2.0893270968 0.0072210544 0 2.6970057069 0.0513770007 -0.5719112639 0 4.0603535516 -0.5323144925 1.5642290695 0 1.2944629515 3.3612414313 -0.1203893255 0 1.6733702 3.9119110278 -0.9815018783 0 0.2229723848 3.1967718402 -0.2358523955 0 1.4732867043 3.9407451963 0.7830219509 0 4.4082717533 -0.1372550276 2.6397351398 0 4.3976193878 -1.6113119405 1.1818756845 0 2.0188968291 1.0821850804 -0.9117331573 0 1.3653451386 1.2460046442 -2.047453748 Gaussian 16 GINC-IRENE3750 ZOUBRITL F_H ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 105.86560320000001 0 1 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:14nC3HC3NN2BCHHHHHC3F/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;/rC:2.7034,1.6117,1.0639;2.8213,2.1813,1.9728;3.1854,.3684,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.637,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.4175,1.2075,-2.1555; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=F_H.log nprocshared=64 mem=60GB chk=F_H.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 F_H Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 13 2 3 4 5 6 7 13 13 11 12 8 9 10 14 1.0791 1.3807 1.3621 1.4028 1.5148 1.4497 1.3769 1.2997 1.1989 1.1952 1.0912 1.0929 1.0886 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 130.966 121.7029 107.3311 108.281 125.6322 126.0865 127.7969 106.0964 126.1028 105.7165 118.822 121.3542 119.8238 109.6492 111.0155 108.9104 109.3925 109.0131 108.8265 112.5699 123.715 123.715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 179.3334 -0.4639 -0.7133 179.4893 1.3345 -179.3627 -178.624 0.6788 0.4561 -179.7478 0.5205 -179.4509 -179.2414 0.7872 132.0417 -106.9702 12.8336 -47.1293 73.8589 -166.3374 -0.4158 179.5842 178.9023 -1.0977 -0.0253 179.9747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00539 0.01119 0.01746 0.02227 0.02825 0.04904 0.05151 0.05590 0.07806 0.07867 0.13757 0.15920 0.16015 0.16190 0.16373 0.17685 0.20219 0.23722 0.24539 0.24745 0.25022 0.26480 0.30178 0.31676 0.34561 0.34684 0.35772 0.36199 0.38688 0.40048 0.44135 0.49231 0.51382 0.57959 0.62917 -3.07228905e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03899 2.61161 2.57599 2.65783 2.86890 2.74781 2.57710 2.41846 2.26281 2.25518 2.05999 2.06013 2.05620 2.49546 2.28486 2.12355 1.87478 1.89198 2.20090 2.19030 2.24551 1.82609 2.21159 1.81874 2.06941 2.11481 2.09897 1.92360 1.92386 1.89091 1.91153 1.90678 1.90690 2.01320 2.06749 2.20250 -3.14146 0.00078 0.00004 -3.14091 -0.00264 3.14152 3.13904 0.00001 -0.00007 3.14088 -0.00035 3.14140 -3.14119 0.00056 2.09394 -2.07720 0.00852 -1.05075 1.06130 -3.13617 -0.00006 3.14150 -3.13915 0.00241 0.00008 -3.14148 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 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00004 -0.00005 0.00006 -0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00005 -0.00005 0.00000 -0.00000 0.00020 0.00005 0.00015 -0.00000 -0.00000 -0.00000 -0.00005 -0.00001 -0.00006 -0.00002 -0.00021 -0.00027 -0.00025 -0.00002 -0.00008 -0.00006 -0.00000 -0.00017 -0.00015 -0.00032 0.00000 0.00018 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00000 0.00001 0.00003 0.00002 -0.00003 -0.00000 -0.00005 -0.00003 -0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00004 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 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00009 -0.00001 -0.00003 0.00023 0.00005 0.00018 0.00000 0.00001 0.00003 -0.00004 -0.00004 -0.00006 -0.00007 -0.00024 -0.00027 -0.00026 -0.00002 -0.00005 -0.00004 0.00000 -0.00014 -0.00017 -0.00031 -0.00001 0.00014 2.03899 2.61161 2.57599 2.65782 2.86889 2.74781 2.57710 2.41846 2.26281 2.25518 2.06000 2.06013 2.05621 2.49545 2.28488 2.12355 1.87475 1.89201 2.20089 2.19029 2.24549 1.82610 2.21159 1.81872 2.06942 2.11481 2.09896 1.92358 1.92384 1.89093 1.91153 1.90679 1.90691 2.01320 2.06749 2.20249 -3.14152 0.00069 0.00003 -3.14094 -0.00241 3.14157 3.13922 0.00001 -0.00006 3.14091 -0.00038 3.14136 -3.14125 0.00049 2.09370 -2.07747 0.00826 -1.05077 1.06124 -3.13621 -0.00006 3.14137 -3.13932 0.00210 0.00007 -3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000443 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.445572e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 13 2 3 4 5 6 7 13 13 11 12 8 9 10 14 1.079 1.382 1.3632 1.4065 1.5182 1.4541 1.3637 1.2798 1.1974 1.1934 1.0901 1.0902 1.0881 1.3205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 130.9127 121.6704 107.4168 108.4024 126.1025 125.4951 128.658 104.627 126.7147 104.2061 118.5684 121.1695 120.262 110.2141 110.229 108.3409 109.5226 109.2504 109.2575 115.3476 118.4586 126.1938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 -179.9924 0.0446 0.0021 -179.9609 -0.1513 179.9957 179.8535 0.0005 -0.004 179.9593 -0.02 179.989 -179.9769 0.0321 119.9738 -119.0148 0.4882 -60.2036 60.8078 -179.6892 -0.0035 179.9949 -179.8603 0.1381 0.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 9 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.86560320000001 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:14nC3HC3NN2BCHHHHHC3F/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;/rC:2.7034,1.6117,1.064;2.8213,2.1813,1.9728;3.1854,.3683,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.6371,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.4175,1.2075,-2.1555; 0.000000 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10451 0.88455 0.18643 0.23408 0.21062 0.76604 0.45627 0.52359 0.48457 0.44834 0.26652 0.20323 0.18365 0.03149 0.03749 0.04947 0.01631 0.01505 0.01342 0.02430 0.01532 0.01019 0.26937 0.48160 0.02966 -0.05688 0.00569 0.00727 0.01243 1.10446 0.88477 0.20253 0.22691 0.19984 0.75137 0.49962 0.52339 0.48886 0.48112 0.32789 0.20651 0.16287 0.06800 -0.02904 -0.02251 -0.04994 0.02230 0.01711 0.01777 0.00984 0.01132 1.09526 0.89609 0.28204 0.25755 0.26258 0.85001 0.63999 0.59438 0.60145 0.61654 0.47563 0.34139 0.36369 -0.17969 -0.04829 -0.02979 -0.04000 0.00736 0.00610 0.01212 0.00696 0.00663 1.09562 0.89560 0.23161 0.28757 0.24850 0.88469 0.53566 0.62867 0.57348 0.81454 0.36726 0.35682 0.32845 -0.05476 -0.03170 -0.01108 -0.02886 0.00869 0.00379 0.00907 0.00787 0.00950 1.13275 0.85407 0.08984 0.18694 0.18254 0.67187 0.19517 0.37445 0.36931 0.45332 0.07318 0.17777 0.17365 0.05688 -0.00207 0.02253 0.00481 0.01212 0.00784 0.01414 0.01130 0.00906 1.10433 0.88497 0.21934 0.18589 0.23324 0.73758 0.52719 0.46443 0.54983 0.49009 0.29280 0.17488 0.34122 0.14485 0.00069 -0.01103 0.00086 0.01108 0.00428 0.01300 0.01679 0.01445 0.27098 0.47552 0.02738 -0.00994 0.00537 0.00605 0.01043 0.27098 0.47558 0.02699 -0.01027 0.01336 0.00330 0.00519 0.27080 0.48075 0.04243 0.00722 0.00481 0.00663 0.01083 0.26252 0.56012 0.20270 -0.03792 0.00196 0.00305 0.00863 0.26244 0.56156 0.17846 0.03922 0.00190 0.00902 0.00316 1.10453 0.88484 0.20723 0.23159 0.18245 0.76083 0.49789 0.50778 0.45445 0.25343 0.17481 0.10379 -0.00548 0.01764 0.04007 0.03420 0.05811 0.04620 0.04134 0.05486 0.03388 0.02647 1.07786 0.91682 0.39904 0.42743 0.34927 1.08512 0.79691 0.84192 0.72013 0.89070 0.56916 0.62179 0.46766 -0.01828 0.00543 0.00600 0.00424 0.00202 0.00216 0.00094 0.00043 0.00029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H H H C F -0.165444 0.250857 -0.104982 -0.018003 -0.160986 -0.071488 -0.400760 0.214214 0.214876 0.176527 -0.001071 -0.055758 0.289085 -0.167066 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.442322 -0.416156 -0.382860 -0.380743 -0.329642 0.006361 0.035908 0.057458 0.063358 0.065230 1.355268 0.870642 1.876560 1.623418 1.436184 0.916543 0.149171 0.146368 0.150505 0.378857 3.887851876770D+02 -2.0542 5.7618 1.5505 6.3105 -57.1747 -31.7008 -49.6547 10.9588 2.2079 1.9873 -10.9980 14.4759 -3.4779 10.9588 2.2079 1.9873 -394.6352 -106.3407 -8.1337 -95.8544 -28.3673 -5.4137 -124.2765 -48.2873 0.6772 5.8067 -2239.9633 -716.7982 -436.1549 -190.8862 -183.5952 -170.6517 54.5108 -156.0906 60.6179 -469.8834 -449.2789 -200.6895 34.1395 -39.3877 -62.3327 0 -390.1934491 8.746E-9 5.289E-6 -8.1767267,10.7624957,-2.5857691,8.1475809,1.6414949,1.4775315 C01 [X(C4H6B1F1N2)] -0.8081697 2.2668674 0.6100301 0.000001836 0.000004191 0.000006193 -0.000002325 -0.000000639 0.000004026 -0.000009549 0.000006558 -0.000012464 -0.000002775 -0.000007271 0.000000189 0.000002678 -0.000005386 -0.000006389 0.000004693 0.000002315 -0.000006264 0.000001367 0.000004459 0.000009405 -0.000003378 -0.000000454 0.000003134 -0.000001900 -0.000003806 0.000005007 -0.000002934 0.000000478 0.000005846 0.000005586 -0.000002728 -0.000006095 0.000003293 0.000000247 -0.000007339 0.000008722 0.000004425 -0.000004719 -0.000005313 -0.000002388 0.000009468 105.86560320000001 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:14nC3HC3NN2BCHHHHHC3F/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;/rC:2.7384,1.6294,1.0478;2.8967,2.2201,1.9368;3.1873,.3673,.7079;1.9875,2.0893,.0072;2.697,.0514,-.5719;4.0604,-.5323,1.5642;1.2945,3.3612,-.1204;1.6734,3.9119,-.9815;.223,3.1968,-.2359;1.4733,3.9407,.783;4.4083,-.1373,2.6397;4.3976,-1.6113,1.1819;2.0189,1.0822,-.9117;1.3653,1.246,-2.0475; Gaussian 16 GINC-IRENE3750 ZOUBRITL F_H ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.86560320000001 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:14nC3HC3NN2BCHHHHHC3F/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;/rC:2.7384,1.6294,1.0478;2.8967,2.2201,1.9368;3.1873,.3673,.7079;1.9875,2.0893,.0072;2.697,.0514,-.5719;4.0604,-.5323,1.5642;1.2945,3.3612,-.1204;1.6734,3.9119,-.9815;.223,3.1968,-.2359;1.4733,3.9407,.783;4.4083,-.1373,2.6397;4.3976,-1.6113,1.1819;2.0189,1.0822,-.9117;1.3653,1.246,-2.0475; F_H Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 13 2 3 4 5 6 7 13 13 11 12 8 9 10 14 1.079 1.382 1.3632 1.4065 1.5182 1.4541 1.3637 1.2798 1.1974 1.1934 1.0901 1.0902 1.0881 1.3205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 130.9127 121.6704 107.4168 108.4024 126.1025 125.4951 128.658 104.627 126.7147 104.2061 118.5684 121.1695 120.262 110.2141 110.229 108.3409 109.5226 109.2504 109.2575 115.3476 118.4586 126.1938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 -179.9924 0.0446 0.0021 -179.9609 -0.1513 179.9957 179.8535 0.0005 -0.004 179.9593 -0.02 179.989 -179.9769 0.0321 119.9738 -119.0148 0.4882 -60.2036 60.8078 -179.6892 -0.0035 179.9949 -179.8603 0.1381 0.0047 -179.9935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00587 0.00721 0.01230 0.01603 0.03446 0.04947 0.04962 0.05590 0.06049 0.06070 0.07997 0.08571 0.10561 0.12808 0.13377 0.15286 0.18089 0.18703 0.20895 0.23112 0.23696 0.24198 0.24381 0.30040 0.33874 0.34463 0.34934 0.35525 0.37487 0.37729 0.38512 0.44725 0.46516 0.48757 0.63569 Angle between quadratic step and forces= 73.51 degrees. 1 2 0.00015119 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03899 2.61161 2.57599 2.65783 2.86890 2.74781 2.57710 2.41846 2.26281 2.25518 2.05999 2.06013 2.05620 2.49546 2.28486 2.12355 1.87478 1.89198 2.20090 2.19030 2.24551 1.82609 2.21159 1.81874 2.06941 2.11481 2.09897 1.92360 1.92386 1.89091 1.91153 1.90678 1.90690 2.01320 2.06749 2.20250 -3.14146 0.00078 0.00004 -3.14091 -0.00264 3.14152 3.13904 0.00001 -0.00007 3.14088 -0.00035 3.14140 -3.14119 0.00056 2.09394 -2.07720 0.00852 -1.05075 1.06130 -3.13617 -0.00006 3.14150 -3.13915 0.00241 0.00008 -3.14148 0.00000 0.00000 -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 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00003 0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00012 -0.00000 -0.00004 0.00027 0.00006 0.00020 -0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00007 -0.00007 -0.00034 -0.00038 -0.00037 -0.00009 -0.00013 -0.00012 0.00001 -0.00014 -0.00019 -0.00034 -0.00001 0.00015 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 -0.00001 0.00003 -0.00000 -0.00003 0.00003 0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00012 -0.00000 -0.00004 0.00027 0.00006 0.00020 -0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00007 -0.00007 -0.00034 -0.00038 -0.00037 -0.00009 -0.00013 -0.00012 0.00001 -0.00014 -0.00019 -0.00034 -0.00001 0.00015 2.03899 2.61161 2.57599 2.65782 2.86890 2.74781 2.57710 2.41846 2.26281 2.25518 2.06000 2.06012 2.05621 2.49545 2.28489 2.12355 1.87475 1.89201 2.20092 2.19026 2.24549 1.82610 2.21159 1.81872 2.06944 2.11478 2.09896 1.92358 1.92383 1.89093 1.91153 1.90679 1.90691 2.01320 2.06749 2.20249 -3.14154 0.00066 0.00003 -3.14095 -0.00237 3.14158 3.13924 0.00001 -0.00006 3.14093 -0.00037 3.14137 -3.14125 0.00049 2.09359 -2.07758 0.00815 -1.05085 1.06117 -3.13629 -0.00005 3.14137 -3.13935 0.00207 0.00007 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000586 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.283536e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 13 2 3 4 5 6 7 13 13 11 12 8 9 10 14 1.079 1.382 1.3632 1.4065 1.5182 1.4541 1.3637 1.2798 1.1974 1.1934 1.0901 1.0902 1.0881 1.3205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 130.9127 121.6704 107.4168 108.4024 126.1025 125.4951 128.658 104.627 126.7147 104.2061 118.5684 121.1695 120.262 110.2141 110.229 108.3409 109.5226 109.2504 109.2575 115.3476 118.4586 126.1938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 -179.9924 0.0446 0.0021 -179.9609 -0.1513 179.9957 179.8535 0.0005 -0.004 179.9593 -0.02 179.989 -179.9769 0.0321 119.9738 -119.0148 0.4882 -60.2036 60.8078 -179.6892 -0.0035 179.9949 -179.8603 0.1381 0.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.078985 0.000000 1.382004 2.242163 0.000000 1.363156 2.137023 2.212669 0.000000 2.261706 3.322129 1.406465 2.234288 0.000000 2.585973 3.011395 1.518155 3.687008 2.600482 0.000000 2.539469 2.846277 3.637669 1.454078 3.623010 5.064372 0.000000 3.234524 3.588194 4.208378 2.097155 4.014887 5.650626 1.090102 0.000000 3.229841 3.580917 4.205217 2.097392 4.015879 5.645518 1.090172 1.780750 0.000000 2.648198 2.513550 3.963967 2.072203 4.296570 5.226037 1.088097 1.776066 1.776200 0.000000 2.905821 2.887215 2.340358 4.212833 3.643993 1.197427 5.436320 6.081841 6.074658 5.356455 0.000000 3.643237 4.183552 2.367360 4.569819 2.955062 1.193389 6.004312 6.527460 6.523442 6.287777 2.073237 0.000000 2.157981 3.190491 2.121200 1.363744 1.279795 3.592289 2.518954 2.851597 2.855457 3.367677 4.450739 4.158900 0.000000 3.407763 4.378105 3.418143 2.306502 2.318983 4.844558 2.862312 2.887592 2.896965 3.909587 5.756957 5.271386 1.320541 0.000000 4.0189203 1.7995005 1.2528050 1 -390.193449136 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 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=642428616. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.22D-14 2.22D-09 XBig12= 3.46D+01 2.73D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.22D-14 2.22D-09 XBig12= 4.55D+00 3.79D-01. 42 vectors produced by pass 2 Test12= 1.22D-14 2.22D-09 XBig12= 1.11D-01 4.90D-02. 42 vectors produced by pass 3 Test12= 1.22D-14 2.22D-09 XBig12= 1.24D-03 6.41D-03. 42 vectors produced by pass 4 Test12= 1.22D-14 2.22D-09 XBig12= 1.14D-05 4.65D-04. 42 vectors produced by pass 5 Test12= 1.22D-14 2.22D-09 XBig12= 8.59D-08 3.60D-05. 39 vectors produced by pass 6 Test12= 1.22D-14 2.22D-09 XBig12= 5.87D-10 2.57D-06. 12 vectors produced by pass 7 Test12= 1.22D-14 2.22D-09 XBig12= 3.72D-12 2.34D-07. 3 vectors produced by pass 8 Test12= 1.22D-14 2.22D-09 XBig12= 2.21D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 306 with 45 vectors. Isotropic polarizability for W= 0.000000 84.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.442322 -0.416156 -0.382860 -0.380743 -0.329642 0.006361 0.035908 0.057458 0.063358 0.065230 1.355268 0.870642 1.876560 1.623418 1.436183 0.916543 0.149171 0.146368 0.150505 0.378858 3.887851884127D+02 PT10483.900S 2021-03-13T20:05:45.000 -10.34217 -10.29750 -6.84279 -1.37957 -1.15424 -1.02078 -0.87364 -0.83569 -0.73694 -0.71501 -0.65534 -0.62142 -0.59700 -0.58785 -0.56187 -0.56135 -0.52303 -0.51059 -0.49859 -0.44232 -0.41616 -0.38286 -0.38074 -0.32964 0.00636 0.03591 0.05746 0.06336 0.06523 0.08150 0.08229 0.08699 0.10180 0.10375 0.10712 0.11528 0.13048 0.13391 0.13660 0.14942 0.15213 0.16026 0.16168 0.17635 0.17768 0.18899 0.19051 0.19603 0.21172 0.21325 0.21810 0.23266 0.24060 0.24579 0.24633 0.25543 0.26695 0.27634 0.28089 0.28948 0.31159 0.31298 0.33260 0.33362 0.33696 0.34537 0.34877 0.36601 0.37719 0.39039 0.39330 0.40058 0.44434 0.45811 0.48133 0.49603 0.50378 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-0.05287 0.00755 0.01761 -0.00488 0.04368 0.01844 -0.03776 -0.00697 -0.05729 0.00037 0.00003 0.00025 -0.17795 -0.28467 0.20186 -0.00562 -0.01393 0.00254 -0.01030 0.01820 0.03876 -0.00480 -0.02247 -0.06311 -0.06732 -0.08940 0.01292 -0.00634 0.00082 0.00893 0.01902 -0.00232 -0.07296 0.02078 0.04054 -0.04662 -0.01505 -0.00115 -0.01993 -0.00899 -0.01954 0.00261 -0.11713 -0.10448 -0.08766 0.04736 0.00002 0.00034 0.00070 0.00009 0.00139 -0.00069 0.00035 0.00047 0.00008 -0.00124 -0.00043 0.00028 0.00027 0.00008 -0.00110 0.00069 0.00017 0.00039 0.00066 0.00100 0.00084 0.00006 0.00110 -0.00038 -0.00097 0.00019 0.00046 -0.00035 -0.00003 0.00078 -0.00030 0.00009 -0.00036 -0.00068 -0.00117 0.00001 -0.00012 0.00043 -0.00034 0.00089 0.00030 0.00006 0.00018 0.00045 -0.00011 0.00050 0.00009 0.00021 -0.00070 0.00024 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10451 0.88455 0.18643 0.23408 0.21062 0.76604 0.45627 0.52359 0.48457 0.44834 0.26652 0.20323 0.18365 0.03149 0.03749 0.04947 0.01631 0.01505 0.01342 0.02430 0.01532 0.01019 0.26937 0.48160 0.02966 -0.05688 0.00569 0.00727 0.01243 1.10446 0.88477 0.20253 0.22691 0.19984 0.75137 0.49962 0.52339 0.48886 0.48112 0.32789 0.20651 0.16287 0.06800 -0.02904 -0.02251 -0.04994 0.02230 0.01711 0.01777 0.00984 0.01132 1.09526 0.89609 0.28204 0.25755 0.26258 0.85001 0.63999 0.59438 0.60145 0.61654 0.47563 0.34139 0.36369 -0.17969 -0.04829 -0.02979 -0.04000 0.00736 0.00610 0.01212 0.00696 0.00663 1.09562 0.89560 0.23161 0.28757 0.24850 0.88469 0.53566 0.62867 0.57348 0.81454 0.36726 0.35682 0.32845 -0.05476 -0.03170 -0.01108 -0.02886 0.00869 0.00379 0.00907 0.00787 0.00950 1.13275 0.85407 0.08984 0.18694 0.18254 0.67187 0.19517 0.37445 0.36931 0.45332 0.07318 0.17777 0.17365 0.05688 -0.00207 0.02253 0.00481 0.01212 0.00784 0.01414 0.01130 0.00906 1.10433 0.88497 0.21934 0.18589 0.23324 0.73758 0.52719 0.46443 0.54983 0.49009 0.29280 0.17488 0.34122 0.14485 0.00069 -0.01103 0.00086 0.01108 0.00428 0.01300 0.01679 0.01445 0.27098 0.47552 0.02738 -0.00994 0.00537 0.00605 0.01043 0.27098 0.47558 0.02699 -0.01027 0.01336 0.00330 0.00519 0.27080 0.48075 0.04243 0.00722 0.00481 0.00663 0.01083 0.26252 0.56012 0.20270 -0.03792 0.00196 0.00305 0.00863 0.26244 0.56156 0.17846 0.03922 0.00190 0.00902 0.00316 1.10453 0.88484 0.20723 0.23159 0.18245 0.76083 0.49789 0.50778 0.45445 0.25343 0.17481 0.10379 -0.00548 0.01764 0.04007 0.03420 0.05811 0.04620 0.04134 0.05486 0.03388 0.02647 1.07786 0.91682 0.39904 0.42743 0.34927 1.08512 0.79691 0.84192 0.72013 0.89070 0.56916 0.62179 0.46766 -0.01828 0.00543 0.00600 0.00424 0.00202 0.00216 0.00094 0.00043 0.00029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H H H C F -0.165444 0.250857 -0.104982 -0.018003 -0.160986 -0.071488 -0.400759 0.214214 0.214876 0.176527 -0.001071 -0.055758 0.289085 -0.167066 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 13 14 C C N N B C C F 0.085413 -0.104982 -0.018003 -0.160986 -0.128317 0.204856 0.289085 -0.167066 -0.00000 73.187 -25.047 96.857 18.740 -5.351 83.392 68.580 -17.453 87.857 13.517 -0.793 79.208 -0.0007 0.0004 0.0006 7.4115 13.3303 19.7832 62.6886 149.1335 214.2909 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 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 62.4212 149.1160 214.2765 243.4815 281.3344 309.8797 418.6306 528.4941 606.4007 657.9636 664.7699 720.3383 839.3726 841.3329 872.9199 998.8422 1007.3591 1086.9071 1155.2666 1183.2573 1231.3216 1253.5587 1336.7847 1422.1747 1456.1519 1489.1872 1496.5005 1515.9560 1574.7112 1659.1311 2565.4174 2649.5512 3075.8747 3156.8834 3181.8636 3276.6637 1.0713 2.8643 4.1815 2.4221 4.0771 2.2316 1.6004 3.9900 4.8986 6.9251 3.4633 9.8081 1.4343 2.0722 2.7374 1.4248 5.1009 1.5604 1.3121 1.3321 1.7509 3.3041 5.0196 4.5638 1.6698 1.0397 3.2546 1.1886 3.9384 10.0797 1.0586 1.1258 1.0331 1.1068 1.1052 1.0999 0.0025 0.0375 0.1131 0.0846 0.1901 0.1263 0.1652 0.6566 1.0613 1.7664 0.9018 2.9985 0.5954 0.8642 1.2290 0.8375 3.0497 1.0861 1.0318 1.0989 1.5641 3.0591 5.2850 5.4386 2.0861 1.3585 4.2944 1.6093 5.7540 16.3478 4.1047 4.6565 5.7588 6.4988 6.5926 6.9580 0.0490 0.6350 0.1432 0.2968 2.1512 0.0300 0.0369 0.9453 29.4081 21.7296 7.8717 16.4734 26.0204 27.6328 3.3772 45.6816 4.3683 53.5568 0.0672 14.7483 105.0816 27.1364 60.2648 127.4637 22.2208 15.8004 147.6308 8.7652 125.6223 375.9008 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