Gaussian 09 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 126.8600064 0 1 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s8;s7;s1;s1;s1;/rC:1.5834,.0432,-.0564;-.2849,-1.4421,.7768;.3441,-2.0223,1.4296;-1.635,-1.5134,.5151;.2082,-.4358,.0117;-.7149,.1385,-.71;-1.8009,-.522,-.3913;-2.913,-2.4163,1.0134;-4.0108,-1.9308,.2165;-2.6503,-3.7751,.6972;-3.1257,-2.2578,2.202;-2.6821,-.2808,-.8286;2.2415,-.7991,-.2624;1.6429,.7715,-.8609;1.8493,.5075,.8921; g09 Output=MeIM_H2_restart_NBO.log NProcShared=4 Mem=14GB Chk=MeIM_H2_restart_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 MeIM_H2_restart_NBO_NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 9 No pseudopotential on this center. 10 9 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.8600064 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 0.17528 0.22820 0.23592 0.74175 0.44496 0.54414 0.55848 0.49952 0.12738 0.31409 0.34824 0.13683 -0.00162 -0.00254 0.01147 0.01146 0.00681 0.01011 0.01296 0.01494 1.10438 0.88464 0.23885 0.19902 0.20367 0.75649 0.53152 0.47616 0.48729 0.49715 0.19268 0.20349 0.25948 0.13649 0.01015 0.00549 0.04307 0.00973 0.01733 0.01210 0.01520 0.01733 0.26732 0.47907 0.00404 -0.04695 0.00753 0.00868 0.00998 1.10469 0.88442 0.24912 0.19350 0.17424 0.78695 0.56166 0.46584 0.43296 0.53714 0.15824 0.20329 0.20881 0.10602 0.03522 0.07802 0.00252 0.01507 0.01169 0.01523 0.02010 0.01227 1.09540 0.89599 0.25677 0.26587 0.26497 0.87403 0.59574 0.60977 0.60852 0.59541 0.29063 0.37786 0.39345 -0.24994 -0.03695 -0.06297 -0.07161 0.01169 0.01210 0.00612 0.01242 0.01340 1.09589 0.89546 0.20711 0.27099 0.25912 0.93291 0.50211 0.61203 0.59038 0.81063 0.11681 0.32932 0.33444 -0.11667 0.07357 0.05090 0.02588 0.00911 0.01583 0.00813 0.00799 0.01885 1.09535 0.89590 0.25533 0.26689 0.27374 0.86958 0.59395 0.61252 0.62606 0.60639 0.29346 0.36453 0.41751 -0.19240 0.17733 0.01389 0.00362 0.00773 0.01103 0.00498 0.01169 0.01164 1.13241 0.85522 0.13499 0.13504 0.18109 0.60951 0.32143 0.30131 0.39690 0.10528 0.05695 0.07703 0.14069 0.02369 0.00756 0.00508 0.01719 0.05177 0.03585 0.04357 0.05347 0.06506 1.07784 0.91687 0.38132 0.40386 0.39530 1.07113 0.76935 0.80111 0.79004 0.89284 0.56067 0.62851 0.59567 -0.09043 0.04321 0.05135 0.02729 0.00038 0.00091 0.00026 0.00054 0.00054 1.07784 0.91687 0.40939 0.36021 0.41070 1.07279 0.81002 0.74153 0.81272 0.88546 0.63542 0.49346 0.63011 -0.10782 0.05213 0.02127 0.03553 0.00041 0.00005 0.00070 0.00107 0.00064 0.26590 0.55945 0.24903 -0.03719 0.00138 0.00107 0.00917 0.26106 0.37226 -0.09749 -0.01618 0.02013 0.00763 0.01054 0.26974 0.47203 0.02699 -0.00604 0.00707 0.00957 0.00553 0.26911 0.46786 0.01773 0.00356 0.00303 0.00910 0.01009 0.26980 0.47110 0.01756 -0.00908 0.00380 0.00673 0.01156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B F F H H H H H -0.407622 -0.301725 0.270324 -0.257013 0.241341 -0.050797 -0.220729 0.248903 -0.318559 -0.260499 -0.048809 0.442036 0.215108 0.219522 0.228519 0.00000 alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.442312 -0.432175 -0.429067 -0.385418 -0.351481 0.001955 0.031399 0.055039 0.056096 0.059699 1.788968 2.985330 2.809665 1.692258 1.789056 2.008569 0.156750 0.189492 0.504429 0.478542 5.050938536974D+02 9.6904 6.4204 -1.5142 11.7226 -73.8059 -76.8225 -53.0309 -26.3411 9.2699 4.4049 -5.9195 -8.9360 14.8555 -26.3411 9.2699 4.4049 317.7116 294.7192 -46.9066 151.2149 152.7046 -41.9237 76.3854 71.2612 -27.7743 -18.4014 -1917.4362 -1392.9997 -218.3231 -785.9511 194.8439 -761.2547 197.5203 139.4819 153.2758 -657.6652 -298.8661 -218.0232 95.2938 89.9934 -183.9480 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeIM_H2_restart_NBO_NBO 0 1 Version=AM64L-G09RevD.01 HF=-506.7810963 RMSD=9.422e-09 Dipole=3.8125067,2.5259726,-0.5957369 Quadrupole=-4.4009947,-6.6437118,11.0447066,-19.5839708,6.8919597,3.2749238 PG=C01 [X(C3H6B1F2N3)] 0 1.583389 0.043195 -0.056419 0 -0.284908 -1.442104 0.776772 0 0.344144 -2.022298 1.429643 0 -1.634968 -1.513402 0.515142 0 0.208225 -0.435784 0.01172 0 -0.714906 0.138502 -0.710031 0 -1.800884 -0.522028 -0.391298 0 -2.912997 -2.416308 1.013413 0 -4.010792 -1.930814 0.216456 0 -2.650298 -3.775135 0.697223 0 -3.125696 -2.2578 2.201971 0 -2.682134 -0.280806 -0.828564 0 2.241469 -0.799081 -0.262408 0 1.642937 0.771497 -0.860884 0 1.849336 0.507509 0.89215 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeIM_H2_restart_NBO_ESP AM64L-G09RevD.01 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 126.8600064 0 1 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s8;s7;s1;s1;s1;/rC:1.5834,.0432,-.0564;-.2849,-1.4421,.7768;.3441,-2.0223,1.4296;-1.635,-1.5134,.5151;.2082,-.4358,.0117;-.7149,.1385,-.71;-1.8009,-.522,-.3913;-2.913,-2.4163,1.0134;-4.0108,-1.9308,.2165;-2.6503,-3.7751,.6972;-3.1257,-2.2578,2.202;-2.6821,-.2808,-.8286;2.2415,-.7991,-.2624;1.6429,.7715,-.8609;1.8493,.5075,.8921; NProcShared=4 Mem=14GB Chk=MeIM_H2_restart_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 MeIM_H2_restart_NBO_ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 13 14 15 3 4 5 7 8 6 7 12 9 10 11 1.4578 1.0885 1.0868 1.0891 1.0764 1.377 1.3569 1.3535 1.6422 1.305 1.3104 1.0129 1.4408 1.4196 1.2178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 13 13 14 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 10 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 13 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 12 12 9 10 11 10 11 11 108.9595 107.8466 109.2519 110.2018 110.3084 110.2203 131.3235 121.9619 106.7135 102.0929 137.2072 120.6974 127.7966 119.7928 112.4039 103.2905 115.499 124.7629 119.733 103.8786 108.3408 111.1303 109.896 111.2789 111.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 12 6 12 9 10 11 9 10 11 7 7 4 12 53.3054 -127.7158 172.9225 -8.0988 -67.272 111.7067 -179.7237 0.8719 -0.1205 -179.525 -1.1649 179.7937 179.1864 0.145 0.0684 179.2381 179.5979 -1.2325 -177.0231 -60.2014 63.2242 3.6542 120.4759 -116.0985 -179.2262 -0.099 0.0155 -179.1989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 100 100 Berny optimization. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00203 0.01020 0.01700 0.02272 0.02458 0.04087 0.05021 0.07640 0.07707 0.07937 0.10468 0.15383 0.15996 0.16018 0.16033 0.16060 0.16511 0.21147 0.22387 0.23519 0.23632 0.24012 0.24587 0.24995 0.31329 0.34922 0.35029 0.35214 0.36438 0.37282 0.38303 0.42892 0.45489 0.47054 0.48320 0.54335 0.61949 0.64221 -1.37479345e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.75475 2.05726 2.05369 2.05792 2.03406 2.60222 2.56427 2.55769 3.10371 2.46613 2.47657 1.91407 2.72154 2.68242 2.30189 1.90307 1.88164 1.90605 1.92325 1.92593 1.92316 2.29179 2.12877 1.86260 1.78176 2.39405 2.10731 2.23029 2.09101 1.96180 1.80260 2.01601 2.17824 2.08885 1.81394 1.89099 1.93734 1.91906 1.94245 1.95445 0.96597 -2.19007 3.05393 -0.10211 -1.13971 1.98744 -3.13505 0.02003 -0.00154 -3.12965 -0.01869 3.13646 3.13006 0.00203 0.00070 3.12839 3.13163 -0.02386 -3.07680 -1.03622 1.11660 0.08014 2.12072 -2.00966 -3.13078 -0.00153 0.00047 -3.12798 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00002 -0.00003 0.00001 0.00014 0.00005 -0.00008 0.00005 0.00000 -0.00005 0.00005 0.00003 -0.00008 0.00002 -0.00003 0.00000 -0.00001 0.00013 -0.00011 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00008 -0.00010 0.00013 -0.00007 0.00002 0.00009 -0.00057 -0.00093 -0.00048 -0.00085 -0.00060 -0.00097 -0.00002 -0.00054 0.00001 -0.00050 -0.00020 0.00015 -0.00023 0.00011 -0.00014 0.00028 0.00027 0.00069 0.00031 0.00015 0.00028 -0.00027 -0.00044 -0.00031 0.00012 -0.00019 0.00021 -0.00019 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00006 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00010 -0.00009 -0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00004 0.00006 -0.00006 -0.00002 0.00060 0.00059 0.00060 0.00059 0.00056 0.00056 0.00003 -0.00013 -0.00006 -0.00021 -0.00006 -0.00005 0.00002 0.00002 0.00008 -0.00019 0.00020 -0.00006 0.00031 0.00038 0.00035 0.00013 0.00020 0.00018 0.00003 0.00002 -0.00007 0.00019 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00003 0.00011 0.00003 -0.00004 0.00001 0.00012 0.00001 -0.00007 0.00008 -0.00001 -0.00007 0.00004 0.00005 -0.00009 0.00002 -0.00001 0.00000 -0.00002 0.00022 -0.00020 -0.00002 0.00000 0.00002 -0.00004 0.00005 -0.00005 0.00000 -0.00006 -0.00014 0.00017 0.00000 -0.00005 0.00007 0.00003 -0.00034 0.00012 -0.00025 -0.00004 -0.00041 0.00000 -0.00067 -0.00004 -0.00071 -0.00025 0.00010 -0.00021 0.00014 -0.00006 0.00009 0.00047 0.00063 0.00062 0.00053 0.00063 -0.00014 -0.00023 -0.00014 0.00015 -0.00017 0.00014 0.00000 2.75472 2.05725 2.05370 2.05792 2.03407 2.60219 2.56429 2.55772 3.10382 2.46616 2.47653 1.91407 2.72166 2.68243 2.30182 1.90314 1.88164 1.90598 1.92330 1.92598 1.92307 2.29181 2.12876 1.86259 1.78174 2.39427 2.10711 2.23027 2.09102 1.96182 1.80256 2.01606 2.17819 2.08885 1.81388 1.89085 1.93751 1.91906 1.94240 1.95451 0.96600 -2.19041 3.05405 -0.10236 -1.13975 1.98703 -3.13505 0.01936 -0.00159 -3.13037 -0.01895 3.13656 3.12985 0.00217 0.00064 3.12849 3.13210 -0.02324 -3.07617 -1.03569 1.11723 0.08000 2.12048 -2.00979 -3.13062 -0.00170 0.00062 -3.12798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001138 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.886041e-08 Optimization completed. -- Stationary point found. 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 12 6 12 9 10 11 9 10 11 7 7 4 55.3461 -125.4817 174.9773 -5.8504 -65.3006 113.8716 -179.625 1.1475 -0.0884 -179.3159 -1.071 179.7059 179.3393 0.1162 0.0402 179.2438 179.4291 -1.3673 -176.2874 -59.3708 63.9764 4.5915 121.508 -115.1448 -179.3803 -0.0878 0.0272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 9 No pseudopotential on this center. 10 9 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.8600064 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6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 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 10 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 0.17531 0.22826 0.23585 0.74173 0.44507 0.54417 0.55839 0.49970 0.12772 0.31532 0.34669 0.13740 -0.00203 -0.00091 0.00967 0.01141 0.00706 0.00994 0.01310 0.01477 1.10438 0.88464 0.23879 0.19899 0.20377 0.75645 0.53147 0.47611 0.48745 0.49757 0.19230 0.20310 0.25991 0.14008 0.00698 0.00723 0.04409 0.00972 0.01733 0.01210 0.01519 0.01732 0.26731 0.47914 0.00391 -0.04689 0.00752 0.00869 0.00999 1.10469 0.88442 0.24911 0.19344 0.17426 0.78699 0.56169 0.46573 0.43294 0.53744 0.15797 0.20401 0.20805 0.10612 0.03240 0.07748 0.00360 0.01509 0.01171 0.01522 0.02008 0.01226 1.09540 0.89599 0.25677 0.26593 0.26489 0.87402 0.59576 0.60985 0.60838 0.59546 0.29072 0.37801 0.39318 -0.25036 -0.03626 -0.06441 -0.07093 0.01170 0.01213 0.00611 0.01241 0.01337 1.09589 0.89546 0.20714 0.27095 0.25908 0.93298 0.50215 0.61194 0.59031 0.81051 0.11712 0.32967 0.33410 -0.11777 0.07385 0.05160 0.02508 0.00913 0.01581 0.00813 0.00799 0.01883 1.09535 0.89590 0.25529 0.26692 0.27377 0.86955 0.59387 0.61257 0.62611 0.60643 0.29374 0.36480 0.41735 -0.19186 0.17794 0.01391 0.00347 0.00773 0.01105 0.00498 0.01167 0.01163 1.13241 0.85522 0.13528 0.13527 0.18067 0.60944 0.32194 0.30170 0.39627 0.10369 0.05724 0.07742 0.13927 0.02308 0.00755 0.00543 0.01718 0.05154 0.03639 0.04372 0.05349 0.06484 1.07784 0.91687 0.38159 0.40424 0.39466 1.07115 0.76979 0.80162 0.78921 0.89260 0.56098 0.62974 0.59362 -0.09037 0.04354 0.05139 0.02692 0.00039 0.00093 0.00026 0.00054 0.00052 1.07784 0.91687 0.40928 0.35990 0.41113 1.07280 0.80988 0.74110 0.81334 0.88527 0.63505 0.49266 0.63126 -0.10626 0.05195 0.02120 0.03610 0.00042 0.00005 0.00068 0.00108 0.00065 0.26584 0.55939 0.24897 -0.03731 0.00139 0.00111 0.00910 0.26112 0.37231 -0.09750 -0.01613 0.02007 0.00764 0.01058 0.26973 0.47179 0.02561 -0.00638 0.00701 0.00949 0.00566 0.26913 0.46783 0.01756 0.00365 0.00301 0.00942 0.00979 0.26980 0.47122 0.01895 -0.00870 0.00386 0.00652 0.01172 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B F F H H H H H -0.407875 -0.304962 0.270331 -0.254712 0.241867 -0.049946 -0.222171 0.250967 -0.318035 -0.262250 -0.048492 0.441926 0.217101 0.219608 0.226642 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.442294 -0.432298 -0.429092 -0.385417 -0.351289 0.001986 0.031401 0.055003 0.056054 0.059746 1.790002 2.991850 2.802363 1.692502 1.787437 2.009289 0.156691 0.189849 0.505274 0.478898 5.050939788026D+02 9.6730 6.4342 -1.5342 11.7184 -73.7162 -76.8857 -53.0670 -26.3548 9.2933 4.5044 -5.8265 -8.9961 14.8226 -26.3548 9.2933 4.5044 317.1283 295.1973 -46.9503 151.2371 152.8010 -41.8873 76.4642 71.4026 -28.3580 -18.5393 -1913.8040 -1395.0918 -219.4058 -786.3444 194.0931 -761.6164 200.5286 139.9283 154.2212 -657.8909 -299.0173 -219.0025 95.8168 90.8431 -184.4983 0 -506.7811011 6.708E-9 1.427E-5 -4.3318906,-6.6883488,11.0202394,-19.5941458,6.9093779,3.3488954 C01 [X(C3H6B1F2N3)] 3.805657 2.5314013 -0.6036163 -0.000004150 -0.000017039 -0.000008165 -0.000006613 0.000007914 -0.000003925 0.000004568 0.000000010 -0.000004008 0.000041090 -0.000010509 0.000044598 0.000010635 -0.000016278 -0.000025538 -0.000031427 0.000024675 0.000004481 0.000015096 0.000002925 -0.000006309 -0.000012293 -0.000023463 0.000008144 -0.000012948 0.000006079 0.000002610 0.000013561 0.000003708 -0.000000514 0.000003146 -0.000006818 -0.000001412 -0.000006507 0.000002160 0.000009651 -0.000000305 0.000007303 -0.000012247 -0.000007395 0.000011676 -0.000000333 -0.000006460 0.000007656 -0.000007032 126.8600064 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s8;s7;s1;s1;s1;/rC:1.5837,.0421,-.0565;-.2859,-1.4413,.7771;.3425,-2.0215,1.4307;-1.6356,-1.5134,.5137;.208,-.4352,.0121;-.7143,.1378,-.7119;-1.8004,-.5232,-.3942;-2.9141,-2.4146,1.0145;-4.0076,-1.9463,.2027;-2.6424,-3.7768,.7222;-3.1354,-2.2378,2.1992;-2.6808,-.2822,-.8334;2.2378,-.7937,-.2988;1.635,.7972,-.8364;1.8613,.4741,.9039; Gaussian 16 GINC-IRENE3596 ZOUBRITL MeIM-H2 ES64L-G16RevC.01 1-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=6 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 126.8600064 0 1 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s8;s7;s1;s1;s1;/rC:1.5928,-.0214,-.1091;-.3015,-1.5257,.6214;.3345,-2.2628,1.0804;-1.6727,-1.464,.5008;.1953,-.4164,.0217;-.7429,.3467,-.4685;-1.8441,-.3002,-.1689;-2.9251,-2.4278,.9567;-3.5541,-2.8969,-.2319;-2.379,-3.5275,1.6748;-3.6964,-1.769,1.6447;-2.7306,.0997,-.4478;2.1358,-.8051,-.6347;1.6252,.9043,-.6777;2.0148,.1313,.883; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeIM_H2_restart.log nprocshared=64 mem=30GB chk=MeIM_H2_restart.chk # opt=maxstep=6 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=6,18=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=6,18=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=6,18=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 MeIM-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 13 14 15 3 4 5 7 8 6 7 12 9 10 11 1.4581 1.0888 1.0868 1.0889 1.0763 1.3779 1.3554 1.3536 1.6447 1.305 1.3119 1.0118 1.4243 1.4224 1.2257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 13 13 14 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 10 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 13 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 12 12 9 10 11 10 11 11 109.0433 107.8328 109.126 110.2287 110.3302 110.2259 130.9977 122.1757 106.8266 101.9921 135.0133 122.9928 127.7927 119.7967 112.4096 103.2602 115.5114 125.9591 118.5295 107.3368 107.4958 108.6497 109.6448 111.5667 111.9499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 12 6 12 9 10 11 9 10 11 7 7 4 12 58.2815 -122.112 177.9704 -2.4231 -62.2971 117.3093 179.885 -0.616 -0.0956 179.4034 -0.2685 -179.8991 179.7142 0.0836 0.0863 -179.8229 -179.4915 0.5993 -115.1709 2.7124 124.0469 64.2449 -177.8719 -56.5373 -179.6935 -0.0299 -0.0383 179.8781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00073 0.00696 0.01745 0.02030 0.02316 0.04862 0.05450 0.06143 0.07702 0.07902 0.08534 0.10941 0.13572 0.14467 0.16044 0.16050 0.16205 0.16264 0.21027 0.21691 0.21952 0.23651 0.24152 0.25000 0.33990 0.34896 0.34984 0.35087 0.35263 0.36452 0.38255 0.41685 0.45634 0.47043 0.49008 0.54369 0.62228 0.64279 -4.07375889e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.75482 2.05705 2.05375 2.05807 2.03404 2.60220 2.56416 2.55776 3.10334 2.46600 2.47636 1.91413 2.72278 2.68274 2.30131 1.90170 1.88228 1.90681 1.92338 1.92525 1.92371 2.29203 2.12864 1.86250 1.78186 2.39472 2.10657 2.23047 2.09078 1.96182 1.80276 2.01584 2.17752 2.08973 1.81302 1.89090 1.93959 1.91805 1.94218 1.95442 0.93036 -2.22906 3.01807 -0.14135 -1.17412 1.94965 -3.13677 0.01522 -0.00210 -3.13330 -0.02033 3.13799 3.12739 0.00253 0.00119 3.12829 3.13458 -0.02151 -3.08963 -1.05071 1.10347 0.06378 2.10270 -2.02630 -3.12809 -0.00173 0.00027 -3.12761 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00018 0.00020 0.00018 0.00020 0.00017 0.00019 -0.00005 -0.00007 -0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00008 0.00006 0.00010 -0.00040 -0.00041 -0.00040 -0.00043 -0.00044 -0.00043 0.00002 0.00003 -0.00005 -0.00008 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00005 0.00001 -0.00002 0.00003 0.00003 -0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00003 -0.00005 0.00006 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00003 0.00019 0.00019 0.00020 0.00020 0.00019 0.00019 -0.00002 -0.00008 0.00000 -0.00006 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00008 0.00004 0.00013 -0.00037 -0.00041 -0.00037 -0.00044 -0.00048 -0.00044 -0.00001 -0.00001 0.00001 -0.00007 2.75481 2.05705 2.05376 2.05807 2.03404 2.60220 2.56416 2.55776 3.10334 2.46600 2.47635 1.91413 2.72280 2.68275 2.30131 1.90171 1.88227 1.90680 1.92339 1.92525 1.92370 2.29204 2.12863 1.86250 1.78186 2.39476 2.10653 2.23047 2.09078 1.96182 1.80276 2.01584 2.17751 2.08974 1.81301 1.89091 1.93959 1.91802 1.94219 1.95444 0.93055 -2.22887 3.01826 -0.14115 -1.17393 1.94984 -3.13679 0.01514 -0.00210 -3.13336 -0.02031 3.13802 3.12740 0.00254 0.00119 3.12837 3.13462 -0.02138 -3.09001 -1.05112 1.10310 0.06334 2.10222 -2.02674 -3.12810 -0.00174 0.00028 -3.12768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000685 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.212606e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 13 14 15 3 4 5 7 8 6 7 12 9 10 11 1.4578 1.0885 1.0868 1.0891 1.0764 1.377 1.3569 1.3535 1.6422 1.305 1.3104 1.0129 1.4408 1.4196 1.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 13 13 14 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 10 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 13 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 12 12 9 10 11 10 11 11 108.9595 107.8465 109.2519 110.2018 110.3085 110.2203 131.3235 121.9619 106.7134 102.093 137.2072 120.6975 127.7965 119.7929 112.4038 103.2905 115.499 124.7629 119.733 103.8785 108.3408 111.1303 109.896 111.2789 111.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 12 6 12 9 10 11 9 10 11 7 7 4 53.3055 -127.7158 172.9225 -8.0988 -67.272 111.7067 -179.7237 0.8718 -0.1205 -179.525 -1.1649 179.7937 179.1864 0.145 0.0684 179.238 179.598 -1.2324 -177.023 -60.2013 63.2243 3.6541 120.4759 -116.0986 -179.2262 -0.099 0.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 9 No pseudopotential on this center. 10 9 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.8600064 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s8;s7;s1;s1;s1;/rC:1.5928,-.0214,-.1091;-.3015,-1.5257,.6214;.3345,-2.2628,1.0804;-1.6728,-1.464,.5008;.1953,-.4164,.0217;-.7429,.3467,-.4685;-1.8441,-.3002,-.1689;-2.9251,-2.4278,.9567;-3.5541,-2.8969,-.2319;-2.379,-3.5275,1.6748;-3.6964,-1.769,1.6447;-2.7306,.0997,-.4478;2.1358,-.8051,-.6347;1.6252,.9043,-.6777;2.0148,.1313,.883; 0.000000 2.526933 0.000000 2.832399 1.076347 0.000000 3.621788 1.377881 2.236730 0.000000 1.458127 1.355381 2.132913 2.194730 0.000000 2.391691 2.211013 3.220144 2.254541 1.304970 0.000000 3.448769 2.122720 3.187288 1.353632 2.051659 1.311871 0.000000 5.228625 2.794494 3.266101 1.644694 3.828444 3.806699 2.638548 0.000000 5.897033 3.631466 4.152767 2.475808 4.502861 4.298824 3.109786 1.424271 0.000000 5.590227 3.071238 3.052172 2.476838 4.363322 4.720132 3.755030 1.422366 2.326756 0.000000 5.840034 3.554072 4.100049 2.344486 4.428228 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-0.00095 -0.00023 0.00055 -0.00058 0.00170 0.00664 0.00215 -0.00075 0.00503 -0.07627 -0.00414 0.01420 -0.00660 -0.00159 0.02978 0.00011 -0.00224 0.00027 0.00131 -0.11867 -0.00699 0.02289 -0.01579 -0.00440 0.07428 -0.00202 -0.01078 -0.01199 -0.01218 -0.05065 -0.00939 -0.00235 -0.01898 -0.00753 0.10431 -0.29231 0.14489 -0.01500 -0.13037 -0.03686 -0.01402 0.00882 -0.00953 -0.00487 0.28815 -1.91265 0.34454 -1.32382 -2.29286 0.00301 -0.00015 -0.00056 0.00105 -0.00005 0.00302 0.00096 0.00301 -0.00031 -0.00358 0.00096 -0.00054 -0.00072 0.00052 -0.00043 0.00129 -0.00366 0.00224 0.00049 -0.00127 0.00536 0.00059 -0.00088 -0.00015 0.00015 0.00065 -0.00979 0.00110 -0.00604 -0.00599 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 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 10 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.17531 0.22819 0.23593 0.74176 0.44492 0.54412 0.55847 0.49950 0.12738 0.31404 0.34822 0.13683 -0.00162 -0.00254 0.01147 0.01146 0.00681 0.01010 0.01297 0.01494 1.10438 0.88464 0.23885 0.19900 0.20369 0.75652 0.53154 0.47615 0.48732 0.49719 0.19249 0.20352 0.25946 0.13661 0.01015 0.00554 0.04308 0.00972 0.01733 0.01210 0.01521 0.01733 0.26729 0.47904 0.00395 -0.04701 0.00753 0.00868 0.00998 1.10469 0.88442 0.24911 0.19350 0.17425 0.78697 0.56167 0.46586 0.43301 0.53706 0.15808 0.20326 0.20878 0.10583 0.03520 0.07799 0.00242 0.01507 0.01169 0.01522 0.02011 0.01227 1.09540 0.89598 0.25678 0.26586 0.26497 0.87402 0.59578 0.60975 0.60851 0.59546 0.29060 0.37784 0.39345 -0.24997 -0.03703 -0.06305 -0.07169 0.01168 0.01211 0.00612 0.01243 0.01340 1.09589 0.89546 0.20711 0.27099 0.25911 0.93291 0.50209 0.61205 0.59038 0.81067 0.11679 0.32928 0.33443 -0.11640 0.07372 0.05088 0.02587 0.00911 0.01583 0.00813 0.00799 0.01884 1.09535 0.89590 0.25534 0.26689 0.27374 0.86961 0.59397 0.61251 0.62607 0.60630 0.29331 0.36450 0.41744 -0.19263 0.17743 0.01385 0.00362 0.00773 0.01103 0.00498 0.01168 0.01164 1.13240 0.85523 0.13508 0.13501 0.18097 0.60942 0.32151 0.30133 0.39684 0.10609 0.05700 0.07705 0.14057 0.02370 0.00755 0.00509 0.01718 0.05175 0.03582 0.04356 0.05345 0.06508 1.07784 0.91687 0.38132 0.40386 0.39530 1.07113 0.76934 0.80110 0.79004 0.89289 0.56076 0.62853 0.59568 -0.09049 0.04320 0.05130 0.02725 0.00038 0.00091 0.00026 0.00054 0.00054 1.07784 0.91687 0.40938 0.36022 0.41070 1.07279 0.81002 0.74155 0.81272 0.88545 0.63544 0.49348 0.63009 -0.10785 0.05214 0.02122 0.03557 0.00041 0.00005 0.00070 0.00107 0.00064 0.26594 0.55952 0.24916 -0.03708 0.00137 0.00107 0.00917 0.26107 0.37231 -0.09744 -0.01616 0.02013 0.00763 0.01055 0.26977 0.47204 0.02703 -0.00603 0.00707 0.00958 0.00553 0.26909 0.46787 0.01775 0.00355 0.00303 0.00910 0.01008 0.26980 0.47108 0.01758 -0.00907 0.00380 0.00673 0.01156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B F F H H H H H -0.407521 -0.301823 0.270545 -0.256470 0.241600 -0.051151 -0.220267 0.248313 -0.318543 -0.260499 -0.049151 0.441907 0.215014 0.219528 0.228518 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.442143 -0.432149 -0.429020 -0.385283 -0.351413 0.002117 0.031543 0.055140 0.056221 0.059824 1.790136 2.987656 2.805809 1.691984 1.788400 2.008582 0.156561 0.189644 0.501929 0.480482 5.050937645790D+02 9.6955 6.4235 -1.5155 11.7287 -73.8191 -76.8332 -53.0353 -26.3542 9.2787 4.4101 -5.9233 -8.9374 14.8606 -26.3542 9.2787 4.4101 317.7657 294.7589 -46.9191 151.2544 152.7450 -41.9501 76.4071 71.2755 -27.7900 -18.4229 -1917.6300 -1393.1491 -218.3613 -786.1008 194.9554 -761.3880 197.5707 139.5364 153.3121 -657.7935 -298.9389 -218.0646 95.3690 90.0544 -184.0021 0 -506.7811161 9.823E-9 4.108E-6 -4.4038017,-6.6447086,11.0485103,-19.5937031,6.8984862,3.2788316 C01 [X(C3H6B1F2N3)] 3.8144999 2.5272182 -0.5962444 0.000000691 -0.000003696 -0.000002236 0.000001101 -0.000002619 -0.000002508 0.000001001 -0.000006390 -0.000006068 -0.000000027 0.000004120 0.000003986 0.000000347 -0.000001756 -0.000000774 -0.000003172 0.000002591 0.000005504 0.000001638 0.000002785 0.000002683 0.000004605 -0.000003478 -0.000001162 -0.000006446 0.000007626 0.000002037 -0.000005866 0.000002742 -0.000007477 0.000002984 -0.000000507 0.000001641 -0.000001035 0.000009205 0.000009154 -0.000000742 -0.000003473 -0.000006213 0.000000528 0.000000328 0.000001160 0.000004392 -0.000007476 0.000000273 126.8600064 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s8;s7;s1;s1;s1;/rC:1.5834,.0432,-.0564;-.2849,-1.4421,.7768;.3441,-2.0223,1.4296;-1.635,-1.5134,.5151;.2082,-.4358,.0117;-.7149,.1385,-.71;-1.8009,-.522,-.3913;-2.913,-2.4163,1.0134;-4.0108,-1.9308,.2165;-2.6503,-3.7751,.6972;-3.1257,-2.2578,2.202;-2.6821,-.2808,-.8286;2.2415,-.7991,-.2624;1.6429,.7715,-.8609;1.8493,.5075,.8921; Gaussian 16 GINC-IRENE3596 ZOUBRITL MeIM-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.8600064 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s8;s7;s1;s1;s1;/rC:1.5834,.0432,-.0564;-.2849,-1.4421,.7768;.3441,-2.0223,1.4296;-1.635,-1.5134,.5151;.2082,-.4358,.0117;-.7149,.1385,-.71;-1.8009,-.522,-.3913;-2.913,-2.4163,1.0134;-4.0108,-1.9308,.2165;-2.6503,-3.7751,.6972;-3.1257,-2.2578,2.202;-2.6821,-.2808,-.8286;2.2415,-.7991,-.2624;1.6429,.7715,-.8609;1.8493,.5075,.8921; MeIM-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 13 14 15 3 4 5 7 8 6 7 12 9 10 11 1.4578 1.0885 1.0868 1.0891 1.0764 1.377 1.3569 1.3535 1.6422 1.305 1.3104 1.0129 1.4408 1.4196 1.2178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 13 13 14 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 10 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 13 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 12 12 9 10 11 10 11 11 108.9595 107.8465 109.2519 110.2018 110.3085 110.2203 131.3235 121.9619 106.7134 102.093 137.2072 120.6975 127.7965 119.7929 112.4038 103.2905 115.499 124.7629 119.733 103.8785 108.3408 111.1303 109.896 111.2789 111.9798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 12 6 12 9 10 11 9 10 11 7 7 4 12 53.3055 -127.7158 172.9225 -8.0988 -67.272 111.7067 -179.7237 0.8718 -0.1205 -179.525 -1.1649 179.7937 179.1864 0.145 0.0684 179.238 179.598 -1.2324 -177.023 -60.2013 63.2243 3.6541 120.4759 -116.0986 -179.2262 -0.099 0.0156 -179.1988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00080 0.00649 0.01136 0.01611 0.01980 0.04884 0.05452 0.05592 0.05997 0.06016 0.08090 0.09842 0.10400 0.11469 0.12105 0.13600 0.14578 0.15382 0.16038 0.18208 0.20141 0.20934 0.24264 0.25207 0.26953 0.29513 0.32230 0.34571 0.35027 0.35566 0.36046 0.38125 0.38843 0.41509 0.47022 0.49846 0.50797 0.60109 Angle between quadratic step and forces= 81.24 degrees. 1 2 0.00019259 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.75482 2.05705 2.05375 2.05807 2.03404 2.60220 2.56416 2.55776 3.10334 2.46600 2.47636 1.91413 2.72278 2.68274 2.30131 1.90170 1.88228 1.90681 1.92338 1.92525 1.92371 2.29203 2.12864 1.86250 1.78186 2.39472 2.10657 2.23047 2.09078 1.96182 1.80276 2.01584 2.17752 2.08973 1.81302 1.89090 1.93959 1.91805 1.94218 1.95442 0.93036 -2.22906 3.01807 -0.14135 -1.17412 1.94965 -3.13677 0.01522 -0.00210 -3.13330 -0.02033 3.13799 3.12739 0.00253 0.00119 3.12829 3.13458 -0.02151 -3.08963 -1.05071 1.10347 0.06378 2.10270 -2.02630 -3.12809 -0.00173 0.00027 -3.12761 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00025 0.00025 0.00026 0.00026 0.00025 0.00025 -0.00002 -0.00009 0.00000 -0.00007 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00009 0.00005 0.00015 -0.00038 -0.00041 -0.00037 -0.00046 -0.00049 -0.00045 -0.00001 -0.00001 0.00001 -0.00008 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00025 0.00025 0.00026 0.00026 0.00025 0.00025 -0.00002 -0.00009 0.00000 -0.00007 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00009 0.00005 0.00015 -0.00038 -0.00041 -0.00037 -0.00046 -0.00049 -0.00045 -0.00001 -0.00001 0.00001 -0.00008 2.75481 2.05705 2.05376 2.05807 2.03404 2.60220 2.56416 2.55776 3.10334 2.46600 2.47635 1.91413 2.72281 2.68274 2.30131 1.90171 1.88227 1.90680 1.92339 1.92524 1.92371 2.29204 2.12863 1.86250 1.78186 2.39475 2.10653 2.23047 2.09078 1.96182 1.80276 2.01584 2.17751 2.08974 1.81301 1.89092 1.93958 1.91802 1.94218 1.95445 0.93060 -2.22881 3.01832 -0.14109 -1.17387 1.94990 -3.13679 0.01513 -0.00210 -3.13337 -0.02030 3.13802 3.12740 0.00254 0.00118 3.12838 3.13462 -0.02136 -3.09001 -1.05112 1.10311 0.06332 2.10221 -2.02675 -3.12810 -0.00174 0.00029 -3.12769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000665 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.535071e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 13 14 15 3 4 5 7 8 6 7 12 9 10 11 1.4578 1.0885 1.0868 1.0891 1.0764 1.377 1.3569 1.3535 1.6422 1.305 1.3104 1.0129 1.4408 1.4196 1.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 13 13 14 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 10 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 13 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 12 12 9 10 11 10 11 11 108.9595 107.8465 109.2519 110.2018 110.3085 110.2203 131.3235 121.9619 106.7134 102.093 137.2072 120.6975 127.7965 119.7929 112.4038 103.2905 115.499 124.7629 119.733 103.8785 108.3408 111.1303 109.896 111.2789 111.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 12 6 12 9 10 11 9 10 11 7 7 4 53.3055 -127.7158 172.9225 -8.0988 -67.272 111.7067 -179.7237 0.8718 -0.1205 -179.525 -1.1649 179.7937 179.1864 0.145 0.0684 179.238 179.598 -1.2324 -177.023 -60.2013 63.2243 3.6541 120.4759 -116.0986 -179.2262 -0.099 0.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.528014 0.000000 2.830259 1.076369 0.000000 3.620428 1.377024 2.238788 0.000000 1.457786 1.356896 2.132136 2.193640 0.000000 2.391329 2.212193 3.220069 2.253075 1.304952 0.000000 3.447452 2.123467 3.188695 1.353508 2.050947 1.310434 0.000000 5.235569 2.812814 3.307183 1.642216 3.829869 3.785355 2.607356 0.000000 5.938522 3.799343 4.521688 2.430635 4.480753 4.000414 2.690304 1.440833 0.000000 5.750802 3.323316 3.546203 2.485857 4.448858 4.587228 3.533990 1.419647 2.341710 0.000000 5.707048 3.281254 3.562547 2.371032 4.385428 4.475928 3.390144 1.217800 2.198315 2.189195 0.000000 4.346939 3.110050 4.158202 2.102711 3.014013 2.014908 1.012912 2.829584 2.362186 3.813053 3.645462 0.000000 1.088544 2.806413 2.821194 4.017661 2.083557 3.133621 4.053885 5.550825 6.371883 5.805787 6.083378 4.983072 0.000000 1.086800 3.361330 3.839097 4.225976 2.068179 2.445990 3.708588 5.867847 6.358286 6.444488 6.426320 4.451363 1.784133 0.000000 1.089082 2.892974 2.992394 4.045564 2.087631 3.046061 4.003909 5.589564 6.383031 6.214961 5.840677 4.910857 1.787163 1.784774 0.000000 4.1510112 0.9271056 0.7911046 1 -506.781116099 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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=912311893. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.46D-14 2.08D-09 XBig12= 3.19D+01 2.62D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.46D-14 2.08D-09 XBig12= 5.16D+00 4.74D-01. 45 vectors produced by pass 2 Test12= 1.46D-14 2.08D-09 XBig12= 9.00D-02 5.38D-02. 45 vectors produced by pass 3 Test12= 1.46D-14 2.08D-09 XBig12= 8.29D-04 4.32D-03. 45 vectors produced by pass 4 Test12= 1.46D-14 2.08D-09 XBig12= 8.81D-06 3.76D-04. 45 vectors produced by pass 5 Test12= 1.46D-14 2.08D-09 XBig12= 6.36D-08 3.03D-05. 43 vectors produced by pass 6 Test12= 1.46D-14 2.08D-09 XBig12= 3.87D-10 2.56D-06. 15 vectors produced by pass 7 Test12= 1.46D-14 2.08D-09 XBig12= 2.15D-12 1.65D-07. 3 vectors produced by pass 8 Test12= 1.46D-14 2.08D-09 XBig12= 1.31D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 331 with 48 vectors. Isotropic polarizability for W= 0.000000 77.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.442143 -0.432149 -0.429020 -0.385283 -0.351414 0.002118 0.031543 0.055140 0.056221 0.059824 1.790139 2.987661 2.805802 1.691983 1.788399 2.008581 0.156561 0.189644 0.501930 0.480482 5.050937649213D+02 PT12105.700S Mon Mar 1 15:15:00 2021 -10.36540 -10.36415 -10.34094 -6.87020 -1.29129 -1.24061 -1.21363 -1.09776 -0.97218 -0.90358 -0.79667 -0.75942 -0.69483 -0.64744 -0.62319 -0.60651 -0.57137 -0.55956 -0.54731 -0.52809 -0.51987 -0.51402 -0.47818 -0.44940 -0.44214 -0.43215 -0.42902 -0.38528 -0.35141 0.00212 0.03154 0.05514 0.05622 0.05982 0.07448 0.08062 0.08760 0.09151 0.09589 0.10909 0.11517 0.12531 0.13919 0.14560 0.15493 0.15714 0.15838 0.16753 0.17660 0.17706 0.19460 0.20034 0.20872 0.21335 0.22290 0.22518 0.23432 0.23780 0.25998 0.26249 0.27447 0.27864 0.29101 0.29380 0.30054 0.31078 0.31876 0.32809 0.33111 0.33654 0.34872 0.35509 0.38240 0.38648 0.39048 0.39642 0.41516 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-0.00066 -0.00006 0.00206 0.00045 0.00200 -0.00411 -0.00406 0.00024 0.00136 -0.00032 0.00036 0.00139 -0.00455 -0.00056 0.00639 0.00011 -0.00292 -0.00095 -0.00023 0.00055 -0.00058 0.00170 0.00664 0.00215 -0.00075 0.00503 -0.07627 -0.00414 0.01420 -0.00660 -0.00159 0.02978 0.00011 -0.00224 0.00027 0.00131 -0.11867 -0.00699 0.02290 -0.01579 -0.00440 0.07428 -0.00202 -0.01078 -0.01199 -0.01218 -0.05065 -0.00939 -0.00235 -0.01898 -0.00753 0.10431 -0.29231 0.14489 -0.01500 -0.13037 -0.03686 -0.01402 0.00882 -0.00953 -0.00487 0.28815 -1.91265 0.34454 -1.32382 -2.29286 0.00301 -0.00015 -0.00056 0.00105 -0.00005 0.00302 0.00096 0.00301 -0.00031 -0.00358 0.00096 -0.00054 -0.00072 0.00052 -0.00043 0.00129 -0.00366 0.00224 0.00049 -0.00127 0.00536 0.00059 -0.00088 -0.00015 0.00015 0.00065 -0.00979 0.00110 -0.00604 -0.00599 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 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 10 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88492 0.17531 0.22819 0.23593 0.74176 0.44492 0.54412 0.55847 0.49950 0.12738 0.31404 0.34822 0.13683 -0.00162 -0.00254 0.01147 0.01146 0.00681 0.01010 0.01297 0.01494 1.10438 0.88464 0.23885 0.19900 0.20369 0.75652 0.53154 0.47615 0.48732 0.49719 0.19249 0.20352 0.25946 0.13661 0.01015 0.00554 0.04308 0.00972 0.01733 0.01210 0.01521 0.01733 0.26729 0.47904 0.00395 -0.04701 0.00753 0.00868 0.00998 1.10469 0.88442 0.24911 0.19350 0.17425 0.78697 0.56167 0.46586 0.43301 0.53706 0.15808 0.20326 0.20878 0.10583 0.03520 0.07799 0.00242 0.01507 0.01169 0.01522 0.02011 0.01227 1.09540 0.89598 0.25678 0.26586 0.26497 0.87402 0.59578 0.60975 0.60851 0.59546 0.29060 0.37784 0.39345 -0.24997 -0.03703 -0.06305 -0.07169 0.01168 0.01211 0.00612 0.01243 0.01340 1.09589 0.89546 0.20711 0.27099 0.25911 0.93291 0.50209 0.61205 0.59038 0.81067 0.11679 0.32928 0.33443 -0.11640 0.07372 0.05088 0.02587 0.00911 0.01583 0.00813 0.00799 0.01884 1.09535 0.89590 0.25534 0.26689 0.27374 0.86961 0.59397 0.61251 0.62607 0.60630 0.29331 0.36450 0.41744 -0.19263 0.17743 0.01385 0.00362 0.00773 0.01103 0.00498 0.01168 0.01164 1.13240 0.85523 0.13508 0.13501 0.18097 0.60942 0.32151 0.30133 0.39684 0.10609 0.05700 0.07705 0.14057 0.02370 0.00755 0.00509 0.01718 0.05175 0.03582 0.04356 0.05345 0.06508 1.07784 0.91687 0.38132 0.40386 0.39530 1.07113 0.76934 0.80110 0.79004 0.89289 0.56076 0.62853 0.59568 -0.09049 0.04320 0.05130 0.02725 0.00038 0.00091 0.00026 0.00054 0.00054 1.07784 0.91687 0.40938 0.36022 0.41070 1.07279 0.81002 0.74155 0.81272 0.88545 0.63544 0.49348 0.63009 -0.10785 0.05214 0.02122 0.03557 0.00041 0.00005 0.00070 0.00107 0.00064 0.26594 0.55952 0.24916 -0.03708 0.00137 0.00107 0.00917 0.26107 0.37231 -0.09744 -0.01616 0.02013 0.00763 0.01055 0.26977 0.47204 0.02703 -0.00603 0.00707 0.00958 0.00553 0.26909 0.46787 0.01775 0.00355 0.00303 0.00910 0.01008 0.26980 0.47108 0.01758 -0.00907 0.00380 0.00673 0.01156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B F F H H H H H -0.407521 -0.301823 0.270545 -0.256470 0.241600 -0.051151 -0.220267 0.248313 -0.318543 -0.260499 -0.049151 0.441907 0.215014 0.219528 0.228518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 10 C C C N N N B F F 0.255539 -0.031279 -0.256470 0.241600 -0.051151 0.221640 0.199162 -0.318543 -0.260499 0.00000 90.144 9.510 73.004 -0.289 -13.790 68.128 82.372 3.132 73.038 3.686 -14.587 69.047 -18.2214 -8.6671 -0.0011 -0.0007 -0.0006 14.6170 37.3661 62.4816 99.6588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9493 62.2110 99.5180 129.7373 243.3505 304.8685 357.6696 434.3087 478.8350 608.5789 690.8660 723.7193 754.7452 816.8412 846.3898 897.1907 947.3141 1047.1520 1080.5188 1093.6545 1105.2490 1124.0225 1159.6717 1176.0240 1245.8839 1330.1606 1415.6409 1450.7734 1459.0466 1486.9235 1488.7172 1518.5708 1617.3251 2436.7318 3090.3679 3181.7460 3204.6673 3306.7529 3633.8342 5.9827 1.0713 5.8887 5.6106 4.7236 5.6329 5.5217 4.4925 7.5226 3.9752 5.8444 4.6705 3.4663 1.1654 1.5239 5.2584 4.2827 3.0061 2.0168 2.4289 1.4281 1.6141 1.3429 1.6894 1.8437 6.8662 3.5687 2.0378 1.7650 1.1533 1.9846 1.4218 3.9414 1.0808 1.0322 1.1073 1.1068 1.1022 1.0842 0.0048 0.0024 0.0344 0.0556 0.1648 0.3085 0.4162 0.4993 1.0162 0.8675 1.6435 1.4413 1.1634 0.4582 0.6432 2.4939 2.2644 1.9421 1.3873 1.7117 1.0278 1.2015 1.0640 1.3766 1.6862 7.1577 4.2137 2.5271 2.2138 1.5024 2.5914 1.9317 6.0743 3.7810 5.8080 6.6045 6.6972 7.1007 8.4352 0.1152 0.0078 1.1468 3.5687 8.2725 8.9908 6.9568 12.4067 2.0751 8.2452 7.1020 5.2410 62.2693 90.2796 42.7899 143.5605 152.4247 28.6563 2.9873 76.6160 136.4132 193.7926 2.2974 184.1096 48.3917 3.5585 14.2513 8.0376 8.9680 21.2836 19.2498 6.5205 9.8179 346.5834 9.0915 1.5717 0.0168 8.4827 209.5081 0.03 -0.12 -0.08 0.00 -0.12 -0.16 0.02 -0.29 -0.33 -0.03 0.03 -0.04 0.00 -0.02 -0.03 -0.03 0.17 0.16 -0.05 0.20 0.15 -0.04 0.05 -0.04 0.02 -0.14 -0.25 0.06 0.00 0.25 -0.19 0.26 -0.09 -0.06 0.32 0.25 -0.05 -0.14 -0.26 0.01 -0.01 0.02 0.15 -0.27 -0.04 -0.00 0.01 0.02 0.01 -0.03 -0.04 0.01 -0.06 -0.07 0.00 -0.00 -0.01 0.01 -0.02 -0.02 -0.00 0.02 0.02 -0.01 0.02 0.02 0.00 -0.00 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