Gaussian 16 GINC-IRENE3702 ZOUBRITL MeQHBFC_ESP ES64L-G16RevC.01 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.97563199999973 AuxInfo=1/0/N:8,1,3,12,23,13,14,24,25,15,17,26,28,19,30,7,16,18,27,29,20,21,31,32,22,33,6,5,4/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,27.2,28.2/rA:33nC3HC3NN2N2BCHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;/rC:2.8085,1.7195,1.0688;3.0855,2.3798,1.8741;3.0971,.3863,.8208;2.048,2.1138,.047;1.8566,1.092,-.8216;2.4732,.0667,-.3653;3.9225,-.6094,1.6235;1.4165,3.3994,-.1917;1.3911,3.5731,-1.2654;.4009,3.3968,.2047;2.003,4.1778,.2931;3.8972,-2.1356,1.2452;2.7138,-2.8513,1.1032;5.0751,-2.8403,1.0308;2.6952,-4.1929,.7618;1.5422,-2.2649,1.3503;5.0938,-4.1766,.6708;6.2527,-2.2138,1.1436;3.8926,-4.8549,.5382;1.5468,-4.8531,.653;6.2418,-4.8107,.4533;3.8887,-6.137,.2032;4.8139,-.1403,2.8371;4.7609,-.8028,4.0599;5.7151,.9162,2.7531;5.5396,-.4399,5.1453;3.912,-1.8206,4.2275;6.5226,1.2962,3.8124;5.8601,1.5882,1.6071;6.4289,.6156,5.0162;5.4436,-1.0866,6.3012;7.3831,2.3007,3.6865;7.1864,.9741,6.0411; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBFC_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBFC/Reactant/MeQHBFC_re chk=MeQHBFC_ESP.chk # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosy 1/6=300,8=1,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBFC_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBFC_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 1 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00019 0.00330 0.00485 0.00885 0.00963 0.01007 0.01028 0.01360 0.01802 0.01897 0.01962 0.02002 0.02089 0.02245 0.02335 0.02391 0.02627 0.02648 0.02672 0.02713 0.02995 0.03006 0.03243 0.03286 0.03321 0.03539 0.05468 0.05970 0.05994 0.06291 0.10271 0.12504 0.13467 0.13509 0.13866 0.14843 0.15000 0.15041 0.15389 0.16464 0.16842 0.16913 0.17934 0.18063 0.18103 0.18840 0.19031 0.19293 0.21069 0.21120 0.21309 0.21339 0.21345 0.21993 0.22270 0.23593 0.23705 0.25090 0.26281 0.27301 0.29886 0.32878 0.33233 0.34389 0.35120 0.35296 0.35963 0.37207 0.37367 0.37756 0.38018 0.38781 0.39047 0.42913 0.43452 0.43679 0.44562 0.45587 0.45698 0.45745 0.45822 0.48045 0.48162 0.48953 0.49029 0.49068 0.49219 0.49759 0.49784 0.54413 0.54777 0.54904 0.60448 Linear search 1 2 0.00025847 0.00000012 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.03645 2.61996 2.51972 2.60369 2.87631 2.56000 2.74391 2.41969 2.97184 2.98054 2.05604 2.06033 2.05708 2.62713 2.62524 2.61635 2.51959 2.61544 2.52974 2.61987 2.51156 2.61896 2.51220 2.50422 2.62992 2.62898 2.61582 2.52460 2.61733 2.52547 2.61966 2.50953 2.61916 2.51086 2.50185 2.30411 2.13893 1.84015 1.85743 2.27521 2.15054 1.92708 2.25992 2.09554 1.88337 1.91673 2.09353 2.11499 2.07466 1.88998 1.92119 1.90243 1.91492 1.91550 1.91954 2.13870 2.11274 2.03174 2.13592 2.09752 2.04879 2.14291 2.08911 2.05090 2.08382 2.10967 2.08967 2.07794 2.11160 2.09365 2.09382 2.09468 2.09468 2.10946 2.14780 2.02553 2.14446 2.09107 2.04743 2.14100 2.09896 2.04274 2.07996 2.11086 2.09236 2.08305 2.10891 2.09122 2.09221 2.09567 2.09530 -3.14154 -0.00141 0.00090 3.14103 3.13867 -0.04214 -0.00367 3.09870 0.00231 -3.13794 2.96188 -0.18164 -0.18139 2.95827 0.00524 -3.10138 2.57246 -1.61738 0.48934 -0.61160 1.48174 -2.69472 -0.00455 -0.91197 2.22666 2.23151 -0.91304 2.29845 -0.87474 -0.84506 2.26494 3.13427 -0.05556 -0.00449 3.08887 -3.11875 -0.00301 0.02006 3.13580 -0.01093 3.12448 -3.10556 0.02984 -0.01973 3.12227 -3.13600 0.00600 0.01152 -3.13481 -3.12396 0.01289 0.00324 -3.13362 -3.13876 0.00757 3.12345 -0.04093 0.01132 3.13013 -3.10743 -0.00054 0.00398 3.11087 -0.01659 3.12390 -3.13593 0.00456 -0.01363 3.12661 -3.12157 0.01867 0.00632 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0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00008 0.00001 0.00008 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00006 -0.00015 -0.00012 -0.00007 -0.00005 0.00002 0.00000 -0.00090 -0.00086 -0.00093 -0.00088 -0.00084 -0.00091 -0.00001 0.00003 0.00004 0.00001 0.00002 0.00003 0.00003 0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 2.03645 2.61995 2.51972 2.60369 2.87632 2.56000 2.74390 2.41969 2.97183 2.98054 2.05604 2.06033 2.05708 2.62713 2.62524 2.61635 2.51959 2.61544 2.52974 2.61987 2.51156 2.61896 2.51220 2.50422 2.62992 2.62898 2.61582 2.52460 2.61733 2.52547 2.61966 2.50953 2.61916 2.51086 2.50185 2.30412 2.13892 1.84014 1.85743 2.27521 2.15054 1.92708 2.25992 2.09554 1.88337 1.91673 2.09352 2.11499 2.07467 1.89004 1.92117 1.90242 1.91493 1.91550 1.91950 2.13869 2.11275 2.03174 2.13592 2.09752 2.04879 2.14291 2.08911 2.05090 2.08382 2.10967 2.08967 2.07794 2.11160 2.09364 2.09382 2.09468 2.09468 2.10946 2.14779 2.02553 2.14446 2.09108 2.04743 2.14100 2.09896 2.04274 2.07996 2.11086 2.09236 2.08305 2.10891 2.09122 2.09221 2.09567 2.09530 -3.14153 -0.00134 0.00091 3.14111 3.13866 -0.04214 -0.00369 3.09870 0.00231 -3.13800 2.96174 -0.18177 -0.18146 2.95822 0.00526 -3.10138 2.57156 -1.61825 0.48841 -0.61248 1.48090 -2.69563 -0.00456 -0.91194 2.22670 2.23152 -0.91302 2.29848 -0.87471 -0.84501 2.26499 3.13428 -0.05555 -0.00449 3.08887 -3.11876 -0.00302 0.02006 3.13580 -0.01093 3.12448 -3.10556 0.02984 -0.01973 3.12227 -3.13601 0.00600 0.01152 -3.13481 -3.12396 0.01289 0.00324 -3.13362 -3.13876 0.00757 3.12344 -0.04093 0.01132 3.13013 -3.10742 -0.00054 0.00398 3.11087 -0.01659 3.12390 -3.13593 0.00456 -0.01363 3.12661 -3.12157 0.01867 0.00632 -3.13657 -3.13418 0.00611 0.00819 -3.13211 -3.13206 0.01083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001649 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.501225e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 3 4 6 7 5 8 6 12 23 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.0776 1.3864 1.3334 1.3778 1.5221 1.3547 1.452 1.2804 1.5726 1.5772 1.088 1.0903 1.0886 1.3902 1.3892 1.3845 1.3333 1.384 1.3387 1.3864 1.3291 1.3859 1.3294 1.3252 1.3917 1.3912 1.3842 1.336 1.385 1.3364 1.3863 1.328 1.386 1.3287 1.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 7 7 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 3 4 4 6 7 7 5 8 8 6 5 12 23 23 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 132.0158 122.5516 105.4326 106.4231 130.3598 123.217 110.4134 129.4839 120.0658 107.9094 109.8207 119.9506 121.1798 118.8695 108.2879 110.0759 109.0011 109.7169 109.75 109.9814 122.5384 121.0511 116.4102 122.3794 120.1789 117.387 122.7795 119.697 117.5077 119.3942 120.8754 119.7294 119.0569 120.986 119.957 119.967 120.0162 120.0163 120.863 123.0597 116.0544 122.8687 119.8098 117.3093 122.6702 120.2615 117.0401 119.173 120.9433 119.8837 119.3502 120.8319 119.8179 119.8749 120.073 120.0521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 23 23 3 3 12 12 7 7 14 14 7 7 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 25 25 7 7 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 6 7 6 7 5 8 5 8 5 5 12 23 12 23 6 6 9 10 11 9 10 11 3 13 14 13 14 24 25 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 -179.9971 -0.081 0.0517 179.9677 179.8325 -2.4144 -0.2104 177.5426 0.1326 -179.7909 169.7034 -10.4073 -10.3928 169.4965 0.3004 -177.6959 147.391 -92.6692 28.0371 -35.0423 84.8974 -154.3962 -0.2608 -52.2521 127.5783 127.8561 -52.3136 131.6914 -50.1187 -48.4181 129.7717 179.5802 -3.1833 -0.2575 176.9789 -178.691 -0.1724 1.1493 179.6679 -0.6262 179.0195 -177.9357 1.71 -1.1306 178.893 -179.6797 0.3438 0.6599 -179.6116 -178.99 0.7386 0.1854 -179.5432 -179.8379 0.4335 178.9602 -2.3451 0.6489 179.3435 -178.0425 -0.0309 0.228 178.2396 -0.9503 178.9863 -179.6756 0.2611 -0.7811 179.1415 -178.8528 1.0697 0.3619 -179.7124 -179.5754 0.3503 0.4693 -179.4564 -179.454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 9 No pseudopotential on this center. 21 9 No pseudopotential on this center. 22 9 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 9 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 9 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0.000000 1.077644 0.000000 1.386421 2.254672 0.000000 1.333377 2.117899 2.164234 0.000000 2.207522 3.230360 2.175847 1.354696 0.000000 2.213748 3.277239 1.377812 2.131094 1.280443 0.000000 2.640457 3.114184 1.522080 3.662602 3.624984 2.552013 0.000000 2.519602 2.844745 3.595594 1.452013 2.431972 3.500490 5.064030 0.000000 3.300548 3.761900 4.173620 2.069677 2.563179 3.778405 5.678639 1.088009 0.000000 3.058876 3.320933 4.088095 2.093775 2.912816 3.963437 5.519388 1.090279 1.781257 0.000000 2.700702 2.627582 3.981346 2.079074 3.284239 4.189962 5.326432 1.088561 1.780213 1.784599 0.000000 4.009711 4.630639 2.679548 4.786717 4.341945 3.077574 1.572627 6.233294 6.721102 6.626749 6.659807 0.000000 4.571862 5.300594 3.272387 5.119704 4.470910 3.275537 2.599561 6.513870 6.973769 6.722746 7.111224 1.390215 0.000000 5.092169 5.649653 3.790399 5.888499 5.408560 4.143616 2.580088 7.335728 7.744466 7.837832 7.696448 1.389218 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Gaussian 16 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.97563199999973 AuxInfo=1/0/N:8,1,3,12,23,13,14,24,25,15,17,26,28,19,30,7,16,18,27,29,20,21,31,32,22,33,6,5,4/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,27.2,28.2/rA:33nC3HC3NN2N2BCHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;/rC:2.8085,1.7195,1.0688;3.0855,2.3798,1.8741;3.0971,.3863,.8208;2.048,2.1138,.047;1.8566,1.092,-.8216;2.4732,.0667,-.3653;3.9225,-.6094,1.6235;1.4165,3.3994,-.1917;1.3911,3.5731,-1.2654;.4009,3.3968,.2047;2.003,4.1778,.2931;3.8972,-2.1356,1.2452;2.7138,-2.8513,1.1032;5.0751,-2.8403,1.0308;2.6952,-4.1929,.7618;1.5422,-2.2649,1.3503;5.0938,-4.1766,.6708;6.2527,-2.2138,1.1436;3.8926,-4.8549,.5382;1.5468,-4.8531,.653;6.2418,-4.8107,.4533;3.8887,-6.137,.2032;4.8139,-.1403,2.8371;4.7609,-.8028,4.0599;5.7151,.9162,2.7531;5.5396,-.4399,5.1453;3.912,-1.8206,4.2275;6.5226,1.2962,3.8124;5.8601,1.5882,1.6071;6.4289,.6156,5.0162;5.4436,-1.0866,6.3012;7.3831,2.3007,3.6865;7.1864,.9741,6.0411; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBFC/Reactant/MeQHBFC_re chk=MeQHBFC_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 MeQHBFC_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBFC_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 9 No pseudopotential on this center. 21 9 No pseudopotential on this center. 22 9 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 9 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 9 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0.000000 1.077644 0.000000 1.386421 2.254672 0.000000 1.333377 2.117899 2.164234 0.000000 2.207522 3.230360 2.175847 1.354696 0.000000 2.213748 3.277239 1.377812 2.131094 1.280443 0.000000 2.640457 3.114184 1.522080 3.662602 3.624984 2.552013 0.000000 2.519602 2.844745 3.595594 1.452013 2.431972 3.500490 5.064030 0.000000 3.300548 3.761900 4.173620 2.069677 2.563179 3.778405 5.678639 1.088009 0.000000 3.058876 3.320933 4.088095 2.093775 2.912816 3.963437 5.519388 1.090279 1.781257 0.000000 2.700702 2.627582 3.981346 2.079074 3.284239 4.189962 5.326432 1.088561 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342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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|17 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|18 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|19 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|20 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|21 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|22 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|23 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|24 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|25 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|26 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|27 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|28 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|29 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|30 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|31 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|32 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|33 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 1.10444 0.88454 0.18759 0.24075 0.20998 0.76551 0.45680 0.53455 0.47893 0.44348 0.25744 0.18812 0.19170 0.34965 0.07358 0.26540 0.04014 0.01505 0.01287 0.02310 0.01520 0.01163 0.26861 0.47637 0.01177 -0.05981 0.00602 0.00824 0.01122 1.10440 0.88462 0.20274 0.22942 0.20682 0.75438 0.49901 0.52502 0.49618 0.47969 0.33855 0.21390 0.19873 -0.28435 0.13248 0.44130 0.07145 0.01761 0.01405 0.01692 0.01249 0.01210 1.09540 0.89595 0.27594 0.25373 0.25925 0.87043 0.62740 0.59097 0.59721 0.61641 0.45517 0.32102 0.33648 -0.25620 -0.06313 -0.05998 -0.08636 0.01145 0.00694 0.01417 0.00954 0.00914 1.09597 0.89538 0.24930 0.20894 0.27276 0.93781 0.56821 0.50401 0.61489 0.81260 0.37096 0.13543 0.32234 -0.37473 0.03442 0.02681 0.07731 0.00896 0.00785 0.02046 0.01001 0.01217 1.09582 0.89544 0.21234 0.28658 0.24791 0.91817 0.50132 0.63442 0.56930 0.79512 0.32724 0.34501 0.30312 0.10545 -0.04259 -0.08847 -0.04621 0.01063 0.00555 0.01119 0.01027 0.01140 1.13271 0.85362 0.11199 0.20621 0.14392 0.67187 0.24966 0.42944 0.31411 0.34366 0.04868 -0.00756 -0.01771 -0.28607 -0.10333 -0.00882 -0.01313 0.02066 0.01663 0.03228 0.02709 0.02186 1.10433 0.88494 0.22167 0.18450 0.23361 0.74009 0.53075 0.46025 0.55245 0.48332 0.30559 0.15474 0.34504 0.09186 0.00926 -0.00096 0.00290 0.01330 0.00621 0.00799 0.01467 0.01581 0.26977 0.46960 0.02321 -0.00078 0.00459 0.00362 0.01379 0.27064 0.47402 0.01723 -0.00848 0.01249 0.00324 0.00613 0.27059 0.47976 0.03867 -0.00349 0.00679 0.00889 0.00655 1.10428 0.88468 0.22537 0.23687 0.18583 0.74249 0.51463 0.55169 0.46714 0.45033 0.17182 0.16893 0.40507 -0.86784 -0.51882 -0.46993 -0.14054 0.00478 0.01172 0.00613 0.01212 0.01662 1.10458 0.88470 0.19356 0.22880 0.19338 0.75927 0.47023 0.51904 0.48573 0.39993 0.03046 0.14405 0.32060 0.06715 -0.00457 0.31656 0.18434 0.01044 0.02588 0.01657 0.04656 0.03923 1.10457 0.88470 0.19219 0.22580 0.19832 0.75831 0.46705 0.51395 0.49307 0.41303 0.03813 0.14009 0.34210 0.17223 -0.07877 0.82225 -0.01208 0.00999 0.02438 0.01663 0.04614 0.03988 1.10445 0.88481 0.19009 0.22939 0.20755 0.75439 0.46313 0.52168 0.51825 0.34341 -0.04598 0.12049 0.33887 0.04109 0.11968 0.14039 0.09441 0.00976 0.02595 0.01576 0.04181 0.04034 1.07786 0.91677 0.34609 0.41000 0.41927 1.08383 0.71405 0.81151 0.82568 0.91005 0.46937 0.59670 0.61906 -0.05986 -0.01197 -0.02714 -0.01535 0.00077 0.00119 0.00033 0.00152 0.00187 1.10444 0.88482 0.19043 0.23045 0.20652 0.75398 0.46355 0.52370 0.51629 0.34414 -0.05009 0.12180 0.33659 0.16628 0.13881 0.27038 -0.00559 0.01038 0.02611 0.01577 0.04145 0.04002 1.07786 0.91677 0.34632 0.40649 0.42267 1.08322 0.71435 0.80556 0.83004 0.91137 0.47182 0.59443 0.62967 -0.06958 -0.01497 -0.03138 -0.01902 0.00077 0.00105 0.00030 0.00148 0.00195 1.10450 0.88479 0.25137 0.17532 0.19611 0.76035 0.55588 0.44349 0.49692 0.35701 0.17818 -0.04831 0.31676 -0.55992 0.17892 -0.00529 0.01202 0.01110 0.01634 0.02810 0.03810 0.04288 1.07787 0.91679 0.34673 0.40381 0.42414 1.08519 0.71509 0.80383 0.83386 0.90332 0.47198 0.57654 0.62165 0.01373 -0.01230 -0.01341 -0.00676 0.00081 0.00108 0.00035 0.00149 0.00210 1.07787 0.91679 0.34677 0.40587 0.42206 1.08504 0.71513 0.80691 0.83054 0.90402 0.47260 0.58100 0.61798 0.01233 -0.01203 -0.01422 -0.00747 0.00079 0.00116 0.00037 0.00148 0.00201 1.07787 0.91680 0.43326 0.32497 0.41633 1.08609 0.84969 0.68145 0.82187 0.89929 0.62882 0.42726 0.60758 0.02139 -0.01275 -0.00952 -0.00529 0.00079 0.00008 0.00167 0.00226 0.00113 1.10430 0.88469 0.20802 0.20809 0.23051 0.74217 0.50252 0.49038 0.53725 0.46317 0.31143 0.26489 0.19681 -0.67164 -0.37992 -0.20857 -0.41045 0.01117 0.00893 0.01215 0.00989 0.00919 1.10458 0.88471 0.18783 0.17997 0.24810 0.75917 0.46855 0.45631 0.54935 0.40317 0.19119 0.12209 0.19398 0.08209 0.33532 0.07289 0.10574 0.02669 0.02726 0.02918 0.02874 0.02585 1.10458 0.88471 0.22448 0.20822 0.18309 0.75840 0.52281 0.49845 0.45290 0.40442 0.28428 0.19274 0.04145 0.26086 0.05277 0.15468 0.40315 0.03448 0.03173 0.03812 0.01944 0.01398 1.10445 0.88482 0.22634 0.21212 0.18878 0.75462 0.53225 0.50821 0.46288 0.34596 0.26410 0.18749 -0.04098 0.06838 0.21303 0.07901 0.01561 0.03781 0.03056 0.03325 0.01758 0.01500 1.07786 0.91677 0.38163 0.36363 0.43007 1.08368 0.76754 0.73999 0.84260 0.91100 0.54657 0.51044 0.63312 -0.07099 -0.01643 -0.01560 -0.03945 0.00079 0.00053 0.00073 0.00132 0.00226 1.10445 0.88481 0.19538 0.18713 0.24467 0.75428 0.48513 0.47156 0.54598 0.34850 0.14105 0.07776 0.19725 0.08036 0.02799 0.04692 0.31270 0.02402 0.02480 0.02941 0.03041 0.02514 1.07786 0.91677 0.42652 0.40045 0.34835 1.08401 0.83729 0.79721 0.71664 0.90833 0.62686 0.57828 0.47955 -0.05046 -0.02283 -0.02069 -0.01506 0.00184 0.00099 0.00205 0.00041 0.00033 1.10450 0.88479 0.19865 0.22385 0.20035 0.76092 0.48966 0.52475 0.48191 0.34847 0.17337 0.22965 0.03787 -0.47477 0.04241 0.06803 0.07472 0.03643 0.03112 0.02999 0.02148 0.01798 1.07787 0.91679 0.42778 0.40194 0.34486 1.08530 0.84023 0.80019 0.71227 0.90392 0.62469 0.57649 0.46704 0.01319 -0.00963 -0.00895 -0.01496 0.00201 0.00102 0.00212 0.00039 0.00033 1.07787 0.91679 0.38044 0.36350 0.43068 1.08530 0.76675 0.74054 0.84539 0.90348 0.53661 0.50555 0.62692 0.01491 -0.00869 -0.01165 -0.01244 0.00081 0.00055 0.00072 0.00140 0.00237 1.07787 0.91680 0.39034 0.42076 0.36336 1.08633 0.78234 0.82972 0.74107 0.89907 0.55309 0.60923 0.49810 0.02008 -0.00819 -0.00938 -0.01084 0.00144 0.00215 0.00112 0.00065 0.00062 Mulliken charges: 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 C H C N N N B C H H H C C C C F C F C F F F C C C C F C F C F F F -0.750470 0.277589 -0.567542 0.219070 0.188133 -0.109017 0.812226 -0.362333 0.216204 0.224737 0.192244 1.836625 -0.436481 -0.811980 -0.159725 -0.091588 -0.330228 -0.081159 0.565380 -0.167888 -0.167000 -0.171049 1.475011 -0.482740 -0.769717 -0.141279 -0.068081 -0.239713 -0.094691 0.493868 -0.164908 -0.167779 -0.165718 -0.00000 alpha 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.377645 -0.359468 -0.354025 -0.351777 -0.345364 -0.039073 0.019587 0.027602 0.032673 0.037099 2.114114 1.755517 2.009052 1.710310 2.002835 1.333736 1.717268 0.829420 1.830376 1.171756 1.756318838271D+03 -1.6966 6.9648 1.2103 7.2700 -178.8587 -153.5994 -166.2097 11.1794 -2.8420 3.9074 -12.6361 12.6232 0.0129 11.1794 -2.8420 3.9074 -2192.4813 594.0172 -985.9553 -699.2506 169.8836 -359.1664 -727.6947 161.9295 -304.6816 -3.4958 -21549.3132 -7305.7673 -7866.6732 1800.7023 -5465.1295 2192.2934 345.7963 -5474.2943 454.6985 -4871.4078 -5006.0399 -2351.1985 -7.5432 -1671.2833 582.9845 GINC-IRENE3702 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQHBFC_NBO 0 1 Version=ES64L-G16RevC.01 HF=-1761.4022082 RMSD=4.647e-09 Dipole=-0.6675027,2.7401824,0.4761739 Quadrupole=-9.3945995,9.3850371,0.0095624,8.3115779,-2.1129343,2.9050658 PG=C01 [X(C15H4B1F10N3)] 0 2.808526682 1.7194580732 1.0687505184 0 3.0855396287 2.3797603735 1.8740965793 0 3.0971471164 0.3862717641 0.8208090931 0 2.0480149962 2.1138235472 0.0469911356 0 1.8566193501 1.0919715992 -0.8215632344 0 2.4731812154 0.0666793983 -0.3653163004 0 3.9224852197 -0.6093616763 1.6234666193 0 1.4165316759 3.3993619491 -0.1916723387 0 1.3910650258 3.5731293954 -1.2654129184 0 0.4008647996 3.3967554685 0.2047142608 0 2.0030402955 4.1777874448 0.2931225448 0 3.8971991323 -2.1355977826 1.2451533394 0 2.7138396131 -2.8512932563 1.1032406743 0 5.0750541312 -2.8403229211 1.0308025121 0 2.695151644 -4.1929025375 0.7617526085 0 1.5421595207 -2.264937762 1.3503494251 0 5.093829159 -4.1765828729 0.6708090865 0 6.2526648199 -2.2137625008 1.143578648 0 3.8925794515 -4.8549016504 0.5382207215 0 1.5467824004 -4.8530631556 0.6529568882 0 6.2418026008 -4.8107292995 0.4532714965 0 3.888733566 -6.1370221575 0.2031996256 0 4.8139290301 -0.1403055402 2.8371301742 0 4.7609146339 -0.8027749078 4.0598863635 0 5.7151354626 0.9161989256 2.7531295518 0 5.5395770649 -0.4398898715 5.145290569 0 3.9119651864 -1.8206006674 4.2275295115 0 6.5225654223 1.2961637525 3.8123723931 0 5.8601288417 1.5882425219 1.6071134114 0 6.4289057723 0.615641315 5.0161652909 0 5.4436297603 -1.0866230168 6.3011789853 0 7.3831038787 2.3006760125 3.6865042143 0 7.1863878226 0.9741069153 6.0411036 Gaussian 16 GINC-IRENE3355 ZOUBRITL MeQHBFC ES64L-G16RevC.01 3-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(CalcFC,maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 422.97563199999973 0 1 AuxInfo=1/0/N:8,1,3,12,23,13,14,24,25,15,17,26,28,19,30,7,16,18,27,29,20,21,31,32,22,33,6,5,4/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,27.2,28.2/rA:33nC3HC3NN2N2BCHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;/rC:2.8067,1.7208,1.0674;3.081,2.3838,1.8714;3.0975,.3873,.8225;2.0467,2.1115,.044;1.8582,1.0884,-.8231;2.4755,.0647,-.3639;3.9214,-.6076,1.6271;1.4234,3.3988,-.2059;1.1848,3.4734,-1.2652;.5118,3.4906,.3844;2.1239,4.1848,.0694;3.8985,-2.1333,1.2457;2.7163,-2.8507,1.1033;5.0773,-2.835,1.0277;2.6997,-4.1914,.758;1.5439,-2.267,1.3535;5.0982,-4.1703,.6639;6.2539,-2.2064,1.1406;3.8981,-4.8505,.5309;1.5524,-4.8534,.6488;6.2471,-4.8016,.4429;3.8962,-6.1317,.1922;4.8096,-.1406,2.8439;4.7568,-.8081,4.064;5.7087,.9182,2.7653;5.5339,-.4483,5.1515;3.9098,-1.8283,4.2268;6.5145,1.2952,3.8267;5.8533,1.5955,1.6223;6.4213,.6095,5.0276;5.4383,-1.1001,6.3046;7.3732,2.302,3.7058;7.1773,.965,6.0546; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBFC_restart_3.log nprocshared=64 mem=30GB chk=MeQHBFC_restart_3.chk # opt=(CalcFC,maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) 1/6=300,8=6,10=4,18=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=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/6=300,8=6,10=4,18=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 MeQHBFC Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 3 4 6 7 5 8 6 12 23 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.0777 1.3866 1.3333 1.3779 1.5218 1.3543 1.4519 1.2806 1.5728 1.5772 1.0884 1.0899 1.0882 1.3901 1.3891 1.3845 1.3334 1.3841 1.3387 1.3864 1.3291 1.3859 1.3294 1.3252 1.3918 1.3912 1.3842 1.3359 1.385 1.3364 1.3863 1.328 1.386 1.3287 1.3239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 7 7 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 3 4 4 6 7 7 5 8 8 6 5 12 23 23 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 132.0706 122.5097 105.4196 106.4101 130.4566 123.1333 110.4467 129.5473 119.9886 107.8938 109.8286 119.8697 121.2772 118.8529 108.8077 109.9064 108.6912 109.7573 109.7514 109.9038 122.5377 121.0469 116.4151 122.3794 120.1721 117.3941 122.7776 119.6913 117.5153 119.3928 120.8762 119.73 119.0566 120.9859 119.9575 119.9658 120.0161 120.0176 120.8586 123.0706 116.0461 122.8718 119.815 117.3012 122.6759 120.2628 117.033 119.1747 120.9422 119.8832 119.3503 120.8312 119.8185 119.8728 120.0743 120.0529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 23 23 3 3 12 12 7 7 14 14 7 7 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 25 25 7 7 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 6 7 6 7 5 8 5 8 5 5 12 23 12 23 6 6 9 10 11 9 10 11 3 13 14 13 14 24 25 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 33 179.9885 -0.0291 0.0742 -179.9434 179.8208 -1.7241 -0.2547 178.2004 0.1402 -179.8438 169.8419 -10.3286 -10.1783 169.6512 0.3508 -178.2738 160.2115 -79.5814 40.733 -21.4599 98.7473 -140.9384 -0.2952 -52.5039 127.2665 127.6625 -52.5672 131.9268 -49.9543 -48.242 129.8769 179.5254 -3.227 -0.255 176.9927 -178.6386 -0.1217 1.1453 179.6622 -0.6276 179.0248 -177.9476 1.7048 -1.1263 178.8913 -179.6737 0.344 0.6613 -179.609 -178.9952 0.7346 0.1826 -179.5471 -179.8348 0.4354 178.8752 -2.4207 0.6297 179.3339 -177.9556 0.0488 0.2471 178.2515 -0.9407 178.9962 -179.6754 0.2614 -0.7907 179.1333 -178.8556 1.0683 0.3629 -179.7096 -179.5747 0.3528 0.4683 -179.4592 -179.4564 0.6161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00326 0.00505 0.00880 0.00933 0.01003 0.01027 0.01370 0.01794 0.01896 0.01963 0.02002 0.02091 0.02233 0.02335 0.02389 0.02626 0.02648 0.02671 0.02712 0.02996 0.03006 0.03243 0.03285 0.03320 0.03543 0.05515 0.05951 0.05990 0.06309 0.10192 0.12416 0.13330 0.13514 0.13805 0.14797 0.15002 0.15043 0.15471 0.16497 0.16827 0.16926 0.17884 0.18062 0.18102 0.18862 0.18981 0.19318 0.21066 0.21103 0.21287 0.21311 0.21341 0.21991 0.22285 0.23581 0.23722 0.25142 0.26283 0.27299 0.29915 0.32868 0.33273 0.34376 0.35017 0.35223 0.35913 0.37206 0.37365 0.37798 0.38146 0.38776 0.39068 0.42903 0.43447 0.43675 0.44489 0.45579 0.45693 0.45740 0.45824 0.48050 0.48161 0.48945 0.49039 0.49071 0.49219 0.49755 0.49787 0.54495 0.54777 0.54915 0.60386 -2.52252512e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.03645 2.61996 2.51972 2.60369 2.87631 2.56000 2.74391 2.41969 2.97184 2.98054 2.05604 2.06033 2.05708 2.62713 2.62524 2.61635 2.51959 2.61544 2.52974 2.61987 2.51156 2.61896 2.51220 2.50422 2.62992 2.62898 2.61582 2.52460 2.61733 2.52547 2.61966 2.50953 2.61916 2.51086 2.50185 2.30411 2.13893 1.84015 1.85743 2.27521 2.15054 1.92708 2.25992 2.09554 1.88337 1.91673 2.09353 2.11499 2.07466 1.88998 1.92119 1.90243 1.91492 1.91550 1.91954 2.13870 2.11274 2.03174 2.13592 2.09752 2.04879 2.14291 2.08911 2.05090 2.08382 2.10967 2.08967 2.07794 2.11160 2.09365 2.09382 2.09468 2.09468 2.10946 2.14780 2.02553 2.14446 2.09107 2.04743 2.14100 2.09896 2.04274 2.07996 2.11086 2.09236 2.08305 2.10891 2.09122 2.09221 2.09567 2.09530 -3.14154 -0.00141 0.00090 3.14103 3.13867 -0.04214 -0.00367 3.09870 0.00231 -3.13794 2.96188 -0.18164 -0.18139 2.95827 0.00524 -3.10138 2.57246 -1.61738 0.48934 -0.61160 1.48174 -2.69472 -0.00455 -0.91197 2.22666 2.23151 -0.91304 2.29845 -0.87474 -0.84506 2.26494 3.13427 -0.05556 -0.00449 3.08887 -3.11875 -0.00301 0.02006 3.13580 -0.01093 3.12448 -3.10556 0.02984 -0.01973 3.12227 -3.13600 0.00600 0.01152 -3.13481 -3.12396 0.01289 0.00324 -3.13362 -3.13876 0.00757 3.12345 -0.04093 0.01132 3.13013 -3.10743 -0.00054 0.00398 3.11087 -0.01659 3.12390 -3.13593 0.00456 -0.01363 3.12661 -3.12157 0.01867 0.00632 -3.13657 -3.13418 0.00611 0.00819 -3.13210 -3.13206 0.01083 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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1.89006 1.92116 1.90240 1.91494 1.91550 1.91950 2.13869 2.11275 2.03174 2.13592 2.09752 2.04879 2.14291 2.08911 2.05090 2.08382 2.10967 2.08967 2.07794 2.11160 2.09364 2.09382 2.09468 2.09468 2.10946 2.14779 2.02553 2.14446 2.09108 2.04743 2.14100 2.09896 2.04274 2.07996 2.11086 2.09236 2.08305 2.10891 2.09122 2.09221 2.09567 2.09530 -3.14154 -0.00134 0.00091 3.14111 3.13866 -0.04212 -0.00369 3.09872 0.00232 -3.13800 2.96173 -0.18178 -0.18147 2.95821 0.00526 -3.10139 2.57107 -1.61872 0.48792 -0.61295 1.48044 -2.69610 -0.00456 -0.91193 2.22671 2.23153 -0.91301 2.29847 -0.87472 -0.84501 2.26499 3.13428 -0.05554 -0.00449 3.08887 -3.11876 -0.00302 0.02006 3.13580 -0.01093 3.12448 -3.10556 0.02985 -0.01973 3.12227 -3.13601 0.00600 0.01152 -3.13481 -3.12396 0.01289 0.00324 -3.13362 -3.13876 0.00757 3.12344 -0.04093 0.01132 3.13013 -3.10742 -0.00054 0.00398 3.11087 -0.01659 3.12390 -3.13593 0.00456 -0.01363 3.12661 -3.12157 0.01867 0.00632 -3.13657 -3.13418 0.00611 0.00819 -3.13211 -3.13206 0.01083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.002465 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.076904e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 3 4 6 7 5 8 6 12 23 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.0776 1.3864 1.3334 1.3778 1.5221 1.3547 1.452 1.2804 1.5726 1.5772 1.088 1.0903 1.0886 1.3902 1.3892 1.3845 1.3333 1.384 1.3387 1.3864 1.3291 1.3859 1.3294 1.3252 1.3917 1.3912 1.3842 1.336 1.385 1.3364 1.3863 1.328 1.386 1.3287 1.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 7 7 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 3 4 4 6 7 7 5 8 8 6 5 12 23 23 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 132.0158 122.5516 105.4326 106.4231 130.3598 123.217 110.4134 129.4839 120.0658 107.9094 109.8207 119.9506 121.1798 118.8695 108.2879 110.0759 109.0011 109.7169 109.75 109.9814 122.5384 121.0511 116.4102 122.3794 120.1789 117.387 122.7795 119.697 117.5077 119.3942 120.8754 119.7294 119.0569 120.986 119.957 119.967 120.0162 120.0163 120.863 123.0597 116.0544 122.8687 119.8098 117.3093 122.6702 120.2615 117.0401 119.173 120.9433 119.8837 119.3502 120.8319 119.8179 119.8749 120.073 120.0521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 23 23 3 3 12 12 7 7 14 14 7 7 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 25 25 7 7 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 6 7 6 7 5 8 5 8 5 5 12 23 12 23 6 6 9 10 11 9 10 11 3 13 14 13 14 24 25 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 -179.9971 -0.081 0.0517 179.9677 179.8325 -2.4144 -0.2104 177.5426 0.1326 -179.7909 169.7034 -10.4073 -10.3928 169.4965 0.3004 -177.6959 147.391 -92.6692 28.0371 -35.0423 84.8974 -154.3962 -0.2608 -52.2521 127.5783 127.8561 -52.3136 131.6914 -50.1187 -48.4181 129.7717 179.5802 -3.1833 -0.2575 176.9789 -178.691 -0.1724 1.1493 179.6679 -0.6262 179.0195 -177.9357 1.71 -1.1306 178.893 -179.6797 0.3438 0.6599 -179.6116 -178.99 0.7386 0.1854 -179.5432 -179.8379 0.4335 178.9602 -2.3451 0.6489 179.3435 -178.0425 -0.0309 0.228 178.2396 -0.9503 178.9863 -179.6756 0.2611 -0.7811 179.1415 -178.8528 1.0697 0.3619 -179.7124 -179.5754 0.3503 0.4693 -179.4564 -179.454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 9 No pseudopotential on this center. 21 9 No pseudopotential on this center. 22 9 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 9 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 9 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.97563199999973 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460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 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 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0|6D+1|6D-1|6D+2|6D-2|16 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|17 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|18 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|19 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|20 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|21 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|22 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|23 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|24 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|25 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|26 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|27 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|28 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|29 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|30 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|31 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|32 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|33 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 1.10444 0.88454 0.18765 0.24066 0.21020 0.76504 0.45720 0.53478 0.47937 0.44670 0.25617 0.18578 0.19058 0.42690 0.08383 0.22859 0.04893 0.01510 0.01288 0.02301 0.01515 0.01157 0.26852 0.47701 0.00949 -0.05887 0.00602 0.00827 0.01120 1.10440 0.88462 0.20257 0.22931 0.20687 0.75457 0.49869 0.52489 0.49626 0.48008 0.33927 0.21179 0.19840 -0.29286 0.13128 0.39705 0.06744 0.01765 0.01405 0.01696 0.01247 0.01213 1.09539 0.89595 0.27618 0.25359 0.25927 0.87043 0.62760 0.59088 0.59724 0.61632 0.45671 0.31887 0.33588 -0.25767 -0.07001 -0.06598 -0.09378 0.01142 0.00705 0.01410 0.00945 0.00924 1.09597 0.89537 0.24903 0.20899 0.27269 0.93855 0.56748 0.50397 0.61467 0.81090 0.37213 0.13602 0.32366 -0.40868 0.03824 0.04015 0.07334 0.00895 0.00788 0.02049 0.01004 0.01221 1.09582 0.89544 0.21254 0.28675 0.24772 0.91792 0.50170 0.63473 0.56898 0.79503 0.32808 0.34568 0.30269 0.12564 -0.04127 -0.07751 -0.04260 0.01060 0.00554 0.01122 0.01022 0.01139 1.13271 0.85361 0.11156 0.20614 0.14441 0.67200 0.24877 0.42936 0.31500 0.34441 0.04831 -0.00762 -0.01787 -0.28530 -0.10017 -0.00735 -0.01189 0.02076 0.01667 0.03233 0.02700 0.02177 1.10433 0.88494 0.22168 0.18466 0.23364 0.73979 0.53075 0.46113 0.55220 0.48744 0.30101 0.15524 0.35274 0.08875 0.00670 -0.00569 0.01157 0.01262 0.00851 0.00626 0.01280 0.01769 0.26917 0.46747 0.02244 0.00003 0.00509 0.00334 0.01363 0.27091 0.47426 0.02107 -0.00859 0.01104 0.00341 0.00741 0.27101 0.47761 0.03825 -0.00524 0.00780 0.00879 0.00551 1.10428 0.88468 0.22540 0.23679 0.18591 0.74250 0.51467 0.55152 0.46723 0.44971 0.17200 0.16889 0.40459 -0.85415 -0.51626 -0.47107 -0.13949 0.00480 0.01173 0.00613 0.01212 0.01659 1.10458 0.88470 0.19343 0.22889 0.19344 0.75923 0.47003 0.51917 0.48580 0.40022 0.03046 0.14477 0.32004 0.07302 -0.00524 0.31725 0.18464 0.01050 0.02592 0.01654 0.04652 0.03917 1.10457 0.88470 0.19228 0.22558 0.19845 0.75827 0.46718 0.51369 0.49328 0.41341 0.03867 0.13971 0.34181 0.16597 -0.07969 0.81583 -0.01215 0.01004 0.02437 0.01663 0.04608 0.03989 1.10445 0.88481 0.19019 0.22923 0.20761 0.75439 0.46328 0.52148 0.51828 0.34328 -0.04555 0.12030 0.33850 0.03902 0.12103 0.13981 0.09513 0.00981 0.02594 0.01577 0.04180 0.04030 1.07786 0.91677 0.34599 0.41017 0.41919 1.08382 0.71390 0.81176 0.82556 0.91011 0.46926 0.59714 0.61892 -0.05956 -0.01180 -0.02719 -0.01546 0.00077 0.00119 0.00033 0.00153 0.00187 1.10444 0.88482 0.19034 0.23054 0.20652 0.75398 0.46341 0.52387 0.51623 0.34414 -0.05056 0.12263 0.33611 0.16509 0.13813 0.27000 -0.00553 0.01044 0.02615 0.01574 0.04140 0.04001 1.07786 0.91677 0.34649 0.40629 0.42269 1.08321 0.71461 0.80527 0.83006 0.91140 0.47218 0.59410 0.62970 -0.06925 -0.01497 -0.03121 -0.01901 0.00077 0.00105 0.00030 0.00147 0.00195 1.10450 0.88479 0.25135 0.17535 0.19611 0.76033 0.55585 0.44356 0.49689 0.35711 0.17823 -0.04761 0.31618 -0.56141 0.17912 -0.00561 0.01205 0.01117 0.01638 0.02806 0.03806 0.04283 1.07787 0.91679 0.34689 0.40364 0.42415 1.08519 0.71534 0.80356 0.83387 0.90331 0.47229 0.57625 0.62165 0.01365 -0.01232 -0.01341 -0.00675 0.00081 0.00107 0.00036 0.00149 0.00211 1.07787 0.91679 0.34663 0.40609 0.42198 1.08504 0.71492 0.80725 0.83041 0.90402 0.47236 0.58142 0.61781 0.01229 -0.01205 -0.01422 -0.00748 0.00079 0.00117 0.00037 0.00149 0.00200 1.07787 0.91680 0.43326 0.32512 0.41619 1.08609 0.84968 0.68167 0.82165 0.89931 0.62883 0.42758 0.60730 0.02140 -0.01273 -0.00953 -0.00531 0.00079 0.00008 0.00167 0.00225 0.00113 1.10430 0.88469 0.20789 0.20823 0.23049 0.74216 0.50233 0.49058 0.53731 0.46299 0.31240 0.26373 0.19675 -0.67113 -0.37974 -0.21076 -0.41206 0.01113 0.00889 0.01220 0.00990 0.00921 1.10458 0.88471 0.18785 0.17995 0.24807 0.75920 0.46862 0.45624 0.54932 0.40326 0.19168 0.12123 0.19443 0.07800 0.33500 0.07249 0.10769 0.02671 0.02713 0.02920 0.02878 0.02590 1.10458 0.88471 0.22434 0.20812 0.18329 0.75843 0.52269 0.49825 0.45323 0.40444 0.28449 0.19128 0.04265 0.25593 0.05556 0.15698 0.40410 0.03441 0.03160 0.03816 0.01952 0.01406 1.10445 0.88482 0.22625 0.21198 0.18901 0.75462 0.53219 0.50791 0.46328 0.34592 0.26451 0.18552 -0.03955 0.06656 0.21203 0.08042 0.01525 0.03777 0.03043 0.03324 0.01765 0.01510 1.07786 0.91677 0.38181 0.36337 0.43016 1.08370 0.76782 0.73959 0.84273 0.91092 0.54687 0.50986 0.63331 -0.07072 -0.01641 -0.01554 -0.03956 0.00079 0.00053 0.00073 0.00132 0.00226 1.10445 0.88481 0.19543 0.18708 0.24468 0.75430 0.48532 0.47139 0.54602 0.34826 0.14149 0.07652 0.19773 0.07939 0.02791 0.04661 0.31403 0.02399 0.02470 0.02947 0.03044 0.02518 1.07786 0.91677 0.42650 0.40004 0.34878 1.08402 0.83726 0.79657 0.71730 0.90825 0.62684 0.57751 0.48040 -0.04958 -0.02255 -0.02086 -0.01522 0.00183 0.00098 0.00206 0.00042 0.00034 1.10450 0.88479 0.19862 0.22411 0.20009 0.76094 0.48967 0.52507 0.48156 0.34863 0.17428 0.22923 0.03753 -0.47743 0.04202 0.06865 0.07486 0.03645 0.03109 0.03005 0.02145 0.01798 1.07787 0.91679 0.42777 0.40154 0.34527 1.08531 0.84021 0.79957 0.71290 0.90392 0.62467 0.57571 0.46781 0.01315 -0.00959 -0.00894 -0.01497 0.00200 0.00101 0.00213 0.00040 0.00033 1.07787 0.91679 0.38063 0.36324 0.43075 1.08531 0.76704 0.74013 0.84549 0.90345 0.53698 0.50503 0.62705 0.01497 -0.00877 -0.01163 -0.01243 0.00081 0.00054 0.00072 0.00140 0.00237 1.07787 0.91680 0.39046 0.42093 0.36306 1.08633 0.78252 0.82999 0.74061 0.89907 0.55332 0.60949 0.49755 0.02016 -0.00813 -0.00940 -0.01082 0.00145 0.00216 0.00112 0.00064 0.00061 Mulliken charges: 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 C H C N N N B C H H H C C C C F C F C F F F C C C C F C F C F F F -0.809080 0.278343 -0.507892 0.241869 0.207953 -0.146299 0.805377 -0.368747 0.218833 0.220486 0.196265 1.821438 -0.443109 -0.798575 -0.158865 -0.092125 -0.327889 -0.081741 0.566720 -0.167805 -0.166939 -0.171102 1.478495 -0.480041 -0.770805 -0.139343 -0.068159 -0.239199 -0.095526 0.495847 -0.164865 -0.167733 -0.165788 -0.00000 -1.6889 6.9673 1.1923 7.2676 -178.7739 -153.7242 -166.1365 11.2226 -2.7985 3.7644 -12.5623 12.4873 0.0751 11.2226 -2.7985 3.7644 -2190.9744 593.3714 -986.4462 -699.3342 170.4391 -359.0006 -727.9312 162.0093 -305.4581 -3.8488 -21524.0274 -7299.7957 -7891.8897 1809.5178 -5464.5185 2194.9797 341.0529 -5476.2562 455.6373 -4865.7279 -5008.0401 -2356.1887 -9.0859 -1673.2968 582.5296 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 5.86D-14 1.00D-09 XBig12= 3.59D-01 1.16D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.86D-14 1.00D-09 XBig12= 3.15D-02 3.82D-02. 96 vectors produced by pass 2 Test12= 5.86D-14 1.00D-09 XBig12= 1.37D-03 4.84D-03. 96 vectors produced by pass 3 Test12= 5.86D-14 1.00D-09 XBig12= 2.42D-05 5.15D-04. 96 vectors produced by pass 4 Test12= 5.86D-14 1.00D-09 XBig12= 3.57D-07 7.43D-05. 96 vectors produced by pass 5 Test12= 5.86D-14 1.00D-09 XBig12= 3.49D-09 6.52D-06. 96 vectors produced by pass 6 Test12= 5.86D-14 1.00D-09 XBig12= 2.65D-11 5.32D-07. 86 vectors produced by pass 7 Test12= 5.86D-14 1.00D-09 XBig12= 1.88D-13 3.89D-08. 13 vectors produced by pass 8 Test12= 5.86D-14 1.00D-09 XBig12= 1.40D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 771 with 102 vectors. 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0.00148 0.00201 1.07787 0.91680 0.43326 0.32497 0.41633 1.08609 0.84969 0.68145 0.82187 0.89929 0.62882 0.42726 0.60758 0.02139 -0.01275 -0.00952 -0.00529 0.00079 0.00008 0.00167 0.00226 0.00113 1.10430 0.88469 0.20802 0.20809 0.23051 0.74217 0.50252 0.49038 0.53725 0.46317 0.31143 0.26489 0.19681 -0.67164 -0.37992 -0.20857 -0.41045 0.01117 0.00893 0.01215 0.00989 0.00919 1.10458 0.88471 0.18783 0.17997 0.24810 0.75917 0.46855 0.45631 0.54935 0.40317 0.19119 0.12209 0.19398 0.08209 0.33532 0.07289 0.10574 0.02669 0.02726 0.02918 0.02874 0.02585 1.10458 0.88471 0.22448 0.20822 0.18309 0.75840 0.52281 0.49845 0.45290 0.40442 0.28428 0.19274 0.04145 0.26086 0.05277 0.15468 0.40315 0.03448 0.03173 0.03812 0.01944 0.01398 1.10445 0.88482 0.22634 0.21212 0.18878 0.75462 0.53225 0.50821 0.46288 0.34596 0.26410 0.18749 -0.04098 0.06838 0.21303 0.07901 0.01561 0.03781 0.03056 0.03325 0.01758 0.01500 1.07786 0.91677 0.38163 0.36363 0.43007 1.08368 0.76754 0.73999 0.84260 0.91100 0.54657 0.51044 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0.42076 0.36336 1.08633 0.78234 0.82972 0.74107 0.89907 0.55309 0.60923 0.49810 0.02008 -0.00819 -0.00938 -0.01084 0.00144 0.00215 0.00112 0.00065 0.00062 Mulliken charges: 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 C H C N N N B C H H H C C C C F C F C F F F C C C C F C F C F F F -0.750470 0.277589 -0.567542 0.219070 0.188133 -0.109017 0.812226 -0.362333 0.216204 0.224737 0.192244 1.836625 -0.436481 -0.811980 -0.159725 -0.091588 -0.330228 -0.081159 0.565380 -0.167888 -0.167000 -0.171049 1.475011 -0.482740 -0.769717 -0.141279 -0.068081 -0.239713 -0.094691 0.493868 -0.164908 -0.167779 -0.165718 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.377645 -0.359468 -0.354025 -0.351777 -0.345364 -0.039073 0.019587 0.027602 0.032673 0.037099 2.114114 1.755517 2.009052 1.710310 2.002835 1.333736 1.717268 0.829420 1.830376 1.171756 1.756318838562D+03 -1.6966 6.9648 1.2103 7.2700 -178.8587 -153.5994 -166.2097 11.1794 -2.8420 3.9074 -12.6361 12.6232 0.0129 11.1794 -2.8420 3.9074 -2192.4813 594.0172 -985.9553 -699.2506 169.8836 -359.1664 -727.6947 161.9295 -304.6816 -3.4958 -21549.3129 -7305.7673 -7866.6731 1800.7023 -5465.1294 2192.2934 345.7963 -5474.2942 454.6985 -4871.4078 -5006.0398 -2351.1985 -7.5432 -1671.2833 582.9845 0 -1761.4022082 9.476E-9 1.062E-6 -9.3945961,9.385035,0.0095611,8.3115747,-2.1129303,2.9050662 C01 [X(C15H4B1F10N3)] -0.6675023 2.7401816 0.4761745 0.000001009 -0.000001495 0.000001503 0.000000515 0.000001197 0.000000800 -0.000000213 0.000001490 0.000000102 -0.000003923 0.000000431 0.000002191 0.000000806 -0.000000371 0.000000654 -0.000000613 0.000001027 -0.000000073 0.000000234 -0.000000609 0.000000611 0.000001901 -0.000001227 -0.000001210 -0.000000705 0.000001881 0.000001588 -0.000000061 0.000000551 0.000003569 -0.000001328 0.000002584 0.000003234 -0.000000459 0.000000413 -0.000000519 -0.000000240 0.000000178 -0.000000357 -0.000000180 0.000000131 -0.000000977 -0.000000551 0.000000220 -0.000000664 -0.000000308 0.000000439 0.000000091 -0.000000457 0.000000204 -0.000001326 -0.000000291 -0.000000044 -0.000001188 -0.000000576 0.000000206 -0.000001250 -0.000000510 0.000000514 -0.000000545 -0.000000712 0.000000283 -0.000001799 -0.000000804 0.000000587 -0.000001512 0.000000265 -0.000000371 -0.000000270 0.000000532 -0.000000797 -0.000000158 0.000000357 -0.000000316 -0.000000025 0.000000922 -0.000001096 -0.000000352 0.000000613 -0.000000637 -0.000000366 0.000000699 -0.000000657 -0.000000226 0.000000017 -0.000000094 0.000000087 0.000001030 -0.000001040 -0.000000247 0.000001190 -0.000001325 -0.000000655 0.000000662 -0.000000820 -0.000000149 0.000001182 -0.000001436 -0.000000564 422.97563199999973 AuxInfo=1/0/N:8,1,3,12,23,13,14,24,25,15,17,26,28,19,30,7,16,18,27,29,20,21,31,32,22,33,6,5,4/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,27.2,28.2/rA:33nC3HC3NN2N2BCHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;/rC:2.8085,1.7195,1.0688;3.0855,2.3798,1.8741;3.0971,.3863,.8208;2.048,2.1138,.047;1.8566,1.092,-.8216;2.4732,.0667,-.3653;3.9225,-.6094,1.6235;1.4165,3.3994,-.1917;1.3911,3.5731,-1.2654;.4009,3.3968,.2047;2.003,4.1778,.2931;3.8972,-2.1356,1.2452;2.7138,-2.8513,1.1032;5.0751,-2.8403,1.0308;2.6952,-4.1929,.7618;1.5422,-2.2649,1.3503;5.0938,-4.1766,.6708;6.2527,-2.2138,1.1436;3.8926,-4.8549,.5382;1.5468,-4.8531,.653;6.2418,-4.8107,.4533;3.8887,-6.137,.2032;4.8139,-.1403,2.8371;4.7609,-.8028,4.0599;5.7151,.9162,2.7531;5.5396,-.4399,5.1453;3.912,-1.8206,4.2275;6.5226,1.2962,3.8124;5.8601,1.5882,1.6071;6.4289,.6156,5.0162;5.4436,-1.0866,6.3012;7.3831,2.3007,3.6865;7.1864,.9741,6.0411; Gaussian 16 GINC-IRENE3355 ZOUBRITL MeQHBFC ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.97563199999973 AuxInfo=1/0/N:8,1,3,12,23,13,14,24,25,15,17,26,28,19,30,7,16,18,27,29,20,21,31,32,22,33,6,5,4/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,27.2,28.2/rA:33nC3HC3NN2N2BCHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;/rC:2.8085,1.7195,1.0688;3.0855,2.3798,1.8741;3.0971,.3863,.8208;2.048,2.1138,.047;1.8566,1.092,-.8216;2.4732,.0667,-.3653;3.9225,-.6094,1.6235;1.4165,3.3994,-.1917;1.3911,3.5731,-1.2654;.4009,3.3968,.2047;2.003,4.1778,.2931;3.8972,-2.1356,1.2452;2.7138,-2.8513,1.1032;5.0751,-2.8403,1.0308;2.6952,-4.1929,.7618;1.5422,-2.2649,1.3503;5.0938,-4.1766,.6708;6.2527,-2.2138,1.1436;3.8926,-4.8549,.5382;1.5468,-4.8531,.653;6.2418,-4.8107,.4533;3.8887,-6.137,.2032;4.8139,-.1403,2.8371;4.7609,-.8028,4.0599;5.7151,.9162,2.7531;5.5396,-.4399,5.1453;3.912,-1.8206,4.2275;6.5226,1.2962,3.8124;5.8601,1.5882,1.6071;6.4289,.6156,5.0162;5.4436,-1.0866,6.3012;7.3831,2.3007,3.6865;7.1864,.9741,6.0411; MeQHBFC Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 3 4 6 7 5 8 6 12 23 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.0776 1.3864 1.3334 1.3778 1.5221 1.3547 1.452 1.2804 1.5726 1.5772 1.088 1.0903 1.0886 1.3902 1.3892 1.3845 1.3333 1.384 1.3387 1.3864 1.3291 1.3859 1.3294 1.3252 1.3917 1.3912 1.3842 1.336 1.385 1.3364 1.3863 1.328 1.386 1.3287 1.3239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 7 7 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 3 4 4 6 7 7 5 8 8 6 5 12 23 23 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 132.0158 122.5516 105.4326 106.4231 130.3598 123.217 110.4134 129.4839 120.0658 107.9094 109.8207 119.9506 121.1798 118.8695 108.2879 110.0759 109.0011 109.7169 109.75 109.9814 122.5384 121.0511 116.4102 122.3794 120.1789 117.387 122.7795 119.697 117.5077 119.3942 120.8754 119.7294 119.0569 120.986 119.957 119.967 120.0162 120.0163 120.863 123.0597 116.0544 122.8687 119.8098 117.3093 122.6702 120.2615 117.0401 119.173 120.9433 119.8837 119.3502 120.8319 119.8179 119.8749 120.073 120.0521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 23 23 3 3 12 12 7 7 14 14 7 7 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 25 25 7 7 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 6 7 6 7 5 8 5 8 5 5 12 23 12 23 6 6 9 10 11 9 10 11 3 13 14 13 14 24 25 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 33 -179.9971 -0.081 0.0517 179.9677 179.8325 -2.4144 -0.2104 177.5426 0.1326 -179.7909 169.7034 -10.4073 -10.3928 169.4965 0.3004 -177.6959 147.391 -92.6692 28.0371 -35.0423 84.8974 -154.3962 -0.2608 -52.2521 127.5783 127.8561 -52.3136 131.6914 -50.1187 -48.4181 129.7717 179.5802 -3.1833 -0.2575 176.9789 -178.691 -0.1724 1.1493 179.6679 -0.6262 179.0195 -177.9357 1.71 -1.1306 178.893 -179.6797 0.3438 0.6599 -179.6116 -178.99 0.7386 0.1854 -179.5432 -179.8379 0.4335 178.9602 -2.3451 0.6489 179.3435 -178.0425 -0.0309 0.228 178.2396 -0.9503 178.9863 -179.6756 0.2611 -0.7811 179.1415 -178.8528 1.0697 0.3619 -179.7124 -179.5754 0.3503 0.4693 -179.4564 -179.454 0.6203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00330 0.00485 0.00885 0.00963 0.01007 0.01028 0.01360 0.01802 0.01897 0.01962 0.02002 0.02089 0.02245 0.02335 0.02391 0.02627 0.02648 0.02672 0.02713 0.02995 0.03006 0.03243 0.03286 0.03321 0.03539 0.05468 0.05970 0.05994 0.06291 0.10271 0.12504 0.13467 0.13509 0.13866 0.14843 0.15000 0.15041 0.15389 0.16464 0.16842 0.16913 0.17934 0.18063 0.18103 0.18840 0.19031 0.19293 0.21069 0.21120 0.21309 0.21339 0.21345 0.21993 0.22270 0.23593 0.23705 0.25090 0.26281 0.27301 0.29886 0.32878 0.33233 0.34389 0.35120 0.35296 0.35963 0.37207 0.37367 0.37756 0.38018 0.38781 0.39047 0.42913 0.43452 0.43679 0.44562 0.45587 0.45698 0.45745 0.45822 0.48045 0.48162 0.48953 0.49029 0.49068 0.49219 0.49759 0.49784 0.54413 0.54777 0.54904 0.60448 Angle between quadratic step and forces= 82.89 degrees. 1 2 0.00025910 0.00000012 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.03645 2.61996 2.51972 2.60369 2.87631 2.56000 2.74391 2.41969 2.97184 2.98054 2.05604 2.06033 2.05708 2.62713 2.62524 2.61635 2.51959 2.61544 2.52974 2.61987 2.51156 2.61896 2.51220 2.50422 2.62992 2.62898 2.61582 2.52460 2.61733 2.52547 2.61966 2.50953 2.61916 2.51086 2.50185 2.30411 2.13893 1.84015 1.85743 2.27521 2.15054 1.92708 2.25992 2.09554 1.88337 1.91673 2.09353 2.11499 2.07466 1.88998 1.92119 1.90243 1.91492 1.91550 1.91954 2.13870 2.11274 2.03174 2.13592 2.09752 2.04879 2.14291 2.08911 2.05090 2.08382 2.10967 2.08967 2.07794 2.11160 2.09365 2.09382 2.09468 2.09468 2.10946 2.14780 2.02553 2.14446 2.09107 2.04743 2.14100 2.09896 2.04274 2.07996 2.11086 2.09236 2.08305 2.10891 2.09122 2.09221 2.09567 2.09530 -3.14154 -0.00141 0.00090 3.14103 3.13867 -0.04214 -0.00367 3.09870 0.00231 -3.13794 2.96188 -0.18164 -0.18139 2.95827 0.00524 -3.10138 2.57246 -1.61738 0.48934 -0.61160 1.48174 -2.69472 -0.00455 -0.91197 2.22666 2.23151 -0.91304 2.29845 -0.87474 -0.84506 2.26494 3.13427 -0.05556 -0.00449 3.08887 -3.11875 -0.00301 0.02006 3.13580 -0.01093 3.12448 -3.10556 0.02984 -0.01973 3.12227 -3.13600 0.00600 0.01152 -3.13481 -3.12396 0.01289 0.00324 -3.13362 -3.13876 0.00757 3.12345 -0.04093 0.01132 3.13013 -3.10743 -0.00054 0.00398 3.11087 -0.01659 3.12390 -3.13593 0.00456 -0.01363 3.12661 -3.12157 0.01867 0.00632 -3.13657 -3.13418 0.00611 0.00819 -3.13210 -3.13206 0.01083 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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-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 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00008 0.00001 0.00008 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00006 -0.00015 -0.00013 -0.00007 -0.00005 0.00002 0.00000 -0.00090 -0.00086 -0.00093 -0.00088 -0.00084 -0.00091 -0.00001 0.00003 0.00004 0.00001 0.00002 0.00003 0.00003 0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 2.03645 2.61995 2.51972 2.60369 2.87632 2.56000 2.74390 2.41969 2.97183 2.98054 2.05604 2.06033 2.05708 2.62713 2.62524 2.61635 2.51959 2.61544 2.52974 2.61987 2.51156 2.61896 2.51220 2.50422 2.62992 2.62898 2.61582 2.52460 2.61733 2.52547 2.61966 2.50953 2.61916 2.51086 2.50185 2.30412 2.13892 1.84014 1.85743 2.27521 2.15054 1.92708 2.25992 2.09554 1.88337 1.91673 2.09352 2.11499 2.07467 1.89004 1.92117 1.90242 1.91493 1.91550 1.91950 2.13869 2.11275 2.03174 2.13592 2.09752 2.04879 2.14291 2.08911 2.05090 2.08382 2.10967 2.08967 2.07794 2.11160 2.09364 2.09382 2.09468 2.09468 2.10946 2.14779 2.02553 2.14446 2.09108 2.04743 2.14100 2.09896 2.04273 2.07996 2.11086 2.09236 2.08305 2.10891 2.09122 2.09221 2.09567 2.09530 -3.14153 -0.00134 0.00091 3.14111 3.13866 -0.04214 -0.00369 3.09870 0.00232 -3.13801 2.96174 -0.18177 -0.18146 2.95822 0.00526 -3.10138 2.57156 -1.61824 0.48841 -0.61248 1.48090 -2.69563 -0.00456 -0.91194 2.22670 2.23152 -0.91302 2.29848 -0.87471 -0.84500 2.26499 3.13428 -0.05555 -0.00449 3.08887 -3.11876 -0.00302 0.02006 3.13580 -0.01093 3.12448 -3.10556 0.02984 -0.01973 3.12227 -3.13601 0.00600 0.01152 -3.13481 -3.12396 0.01289 0.00324 -3.13362 -3.13876 0.00757 3.12344 -0.04093 0.01132 3.13013 -3.10742 -0.00054 0.00398 3.11087 -0.01659 3.12390 -3.13593 0.00456 -0.01363 3.12661 -3.12157 0.01867 0.00632 -3.13657 -3.13418 0.00611 0.00819 -3.13211 -3.13206 0.01083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001647 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.562471e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 3 4 6 7 5 8 6 12 23 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.0776 1.3864 1.3334 1.3778 1.5221 1.3547 1.452 1.2804 1.5726 1.5772 1.088 1.0903 1.0886 1.3902 1.3892 1.3845 1.3333 1.384 1.3387 1.3864 1.3291 1.3859 1.3294 1.3252 1.3917 1.3912 1.3842 1.336 1.385 1.3364 1.3863 1.328 1.386 1.3287 1.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 7 7 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 3 4 4 6 7 7 5 8 8 6 5 12 23 23 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 132.0158 122.5516 105.4326 106.4231 130.3598 123.217 110.4134 129.4839 120.0658 107.9094 109.8207 119.9506 121.1798 118.8695 108.2879 110.0759 109.0011 109.7169 109.75 109.9814 122.5384 121.0511 116.4102 122.3794 120.1789 117.387 122.7795 119.697 117.5077 119.3942 120.8754 119.7294 119.0569 120.986 119.957 119.967 120.0162 120.0163 120.863 123.0597 116.0544 122.8687 119.8098 117.3093 122.6702 120.2615 117.0401 119.173 120.9433 119.8837 119.3502 120.8319 119.8179 119.8749 120.073 120.0521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 23 23 3 3 12 12 7 7 14 14 7 7 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 25 25 7 7 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 6 7 6 7 5 8 5 8 5 5 12 23 12 23 6 6 9 10 11 9 10 11 3 13 14 13 14 24 25 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 -179.9971 -0.081 0.0517 179.9677 179.8325 -2.4144 -0.2104 177.5426 0.1326 -179.7909 169.7034 -10.4073 -10.3928 169.4965 0.3004 -177.6959 147.391 -92.6692 28.0371 -35.0423 84.8974 -154.3962 -0.2608 -52.2521 127.5783 127.8561 -52.3136 131.6914 -50.1187 -48.4181 129.7717 179.5802 -3.1833 -0.2575 176.9789 -178.691 -0.1724 1.1493 179.6679 -0.6262 179.0195 -177.9357 1.71 -1.1306 178.893 -179.6797 0.3438 0.6599 -179.6116 -178.99 0.7386 0.1854 -179.5432 -179.8379 0.4335 178.9602 -2.3451 0.6489 179.3435 -178.0425 -0.0309 0.228 178.2396 -0.9503 178.9863 -179.6756 0.2611 -0.7811 179.1415 -178.8528 1.0697 0.3619 -179.7124 -179.5754 0.3503 0.4693 -179.4564 -179.454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077644 0.000000 1.386421 2.254672 0.000000 1.333377 2.117899 2.164234 0.000000 2.207522 3.230360 2.175847 1.354696 0.000000 2.213748 3.277239 1.377812 2.131094 1.280443 0.000000 2.640457 3.114184 1.522080 3.662602 3.624984 2.552013 0.000000 2.519602 2.844745 3.595594 1.452013 2.431972 3.500490 5.064030 0.000000 3.300548 3.761900 4.173620 2.069677 2.563179 3.778405 5.678639 1.088009 0.000000 3.058876 3.320933 4.088095 2.093775 2.912816 3.963437 5.519388 1.090279 1.781257 0.000000 2.700702 2.627582 3.981346 2.079074 3.284239 4.189962 5.326432 1.088561 1.780213 1.784599 0.000000 4.009711 4.630639 2.679548 4.786717 4.341945 3.077574 1.572627 6.233294 6.721102 6.626749 6.659807 0.000000 4.571862 5.300594 3.272387 5.119704 4.470910 3.275537 2.599561 6.513870 6.973769 6.722746 7.111224 1.390215 0.000000 5.092169 5.649653 3.790399 5.888499 5.408560 4.143616 2.580088 7.335728 7.744466 7.837832 7.696448 1.389218 2.362351 0.000000 5.921411 6.677545 4.597165 6.380005 5.580315 4.411756 3.884670 7.757987 8.131500 7.948393 8.412317 2.431275 1.384514 2.750599 0.000000 4.190274 4.922352 3.118864 4.596540 4.010602 3.040847 2.912297 5.871789 6.399068 5.888107 6.545139 2.360933 1.333308 3.593678 2.322259 0.000000 6.335950 6.961808 4.982859 7.016790 6.361161 5.093783 3.873586 8.465302 8.804400 8.921693 8.915780 2.434628 2.758213 1.384030 2.400456 4.090296 0.000000 5.228567 5.627148 4.101421 6.132665 5.840794 4.664941 2.869518 7.528496 7.932623 8.161063 7.722337 2.358950 3.596020 1.338680 4.088849 4.715319 2.327891 0.000000 6.684223 7.401095 5.308716 7.225431 6.431131 5.201253 4.382153 8.648493 8.974540 8.966222 9.231463 2.809695 2.392305 2.387344 1.386378 3.590535 1.385892 3.593338 0.000000 6.705439 7.494844 5.466483 7.011130 6.132997 5.108714 4.959320 8.296559 8.643212 8.341076 9.049526 3.641397 2.360479 4.079533 1.329060 2.680442 3.611023 5.417744 2.348602 0.000000 7.403347 7.980218 6.085455 8.105699 7.463036 6.217854 4.939644 9.544883 9.837307 10.076762 9.939124 3.644252 4.087588 2.361640 3.613254 5.419635 1.329401 2.687169 2.351174 4.699455 0.000000 7.977488 8.716226 6.600107 8.455123 7.578785 6.388498 5.707305 9.859530 10.133223 10.151756 10.486144 4.134868 3.603674 3.600071 2.348664 4.670696 2.348241 4.675944 1.325174 2.708425 2.712660 0.000000 3.256920 3.203981 2.700032 4.529487 4.863150 3.972104 1.577233 5.765865 6.506647 6.238233 5.746216 2.712190 3.842682 3.259003 5.021947 4.174812 4.589425 3.039293 5.325532 6.136362 5.434562 6.614695 0.000000 4.372685 4.208692 3.830610 5.654175 5.987783 5.056886 2.583895 6.849716 7.672238 7.176938 6.826447 3.231895 4.138683 3.664101 5.161204 4.454200 4.793668 3.566659 5.438370 6.192144 5.591458 6.639949 1.391693 0.000000 3.454089 3.135201 3.296748 4.712246 5.262839 4.577844 2.610952 5.771997 6.473449 6.394455 5.519895 3.859060 5.091553 4.181814 6.260096 5.431496 5.537012 3.560372 6.444621 7.420935 6.193903 7.719185 1.391198 2.360725 0.000000 5.360933 4.967236 5.034794 6.686188 7.177334 6.326625 3.879040 7.760318 8.626216 8.095400 7.574534 4.558936 5.489793 4.786112 6.433604 5.806180 5.846585 4.434954 6.590146 7.456512 6.450767 7.720548 2.438016 1.384234 2.755400 0.000000 4.871086 4.885147 4.140043 6.035802 6.180685 5.169735 2.871995 7.280422 8.100597 7.465365 7.423221 2.999001 3.501287 3.551292 4.372649 3.753875 4.426931 3.891555 4.776856 5.250475 5.349209 5.901463 2.360115 1.335960 3.593793 2.323310 0.000000 4.636887 4.091973 4.637979 5.904936 6.579218 5.946615 3.896505 6.821099 7.569727 7.409649 6.412097 5.025948 6.248775 5.190659 7.354266 6.599049 6.470059 4.417566 7.447986 8.517823 6.975423 8.672684 2.435976 2.751403 1.385031 2.399337 4.086785 0.000000 3.101504 2.897607 3.114013 4.152400 4.708805 4.204408 2.929880 5.124582 5.671306 5.919544 4.827986 4.225056 5.464659 4.534387 6.644799 5.792908 5.890424 3.850220 6.821135 7.810620 6.513361 8.095498 2.365450 3.597406 1.336420 4.090816 4.720396 2.321056 0.000000 5.468788 4.915568 5.362298 6.791866 7.430462 6.701452 4.392400 7.745616 8.578158 8.198898 7.388119 5.310309 6.413449 5.446074 7.427183 6.753979 6.605298 4.799324 7.510778 8.531087 7.092285 8.672691 2.815635 2.389261 2.391889 1.386263 3.590573 1.386002 3.590417 0.000000 6.495858 6.097168 6.140835 7.803071 8.267187 7.388899 4.941928 8.859949 9.766775 9.093791 8.697610 5.390287 6.130610 5.566703 6.920141 6.412535 6.432051 5.340957 7.058142 7.827765 6.978830 8.069051 3.645775 2.360098 4.083340 1.327986 2.680437 3.610531 5.418729 2.349411 0.000000 5.302566 4.664776 5.499689 6.460971 7.233648 6.746505 4.969942 7.200510 7.876874 7.878827 6.632019 6.147540 7.417416 6.229744 8.526291 7.772971 7.502671 5.303255 8.561410 9.718078 7.894837 9.774394 3.644240 4.080037 2.360102 3.610727 5.415389 1.328689 2.674113 2.349007 4.698072 0.000000 6.666747 6.013050 6.657245 7.976918 8.690024 8.004996 5.716288 8.832927 9.681212 9.272324 8.376750 6.594707 7.682439 6.641590 8.645272 8.021963 7.729713 5.917778 8.666501 9.736179 8.098175 9.773628 4.139556 3.600757 3.602598 2.348160 4.671326 2.347685 4.668661 1.323924 2.711356 2.709727 0.000000 0.1877007 0.1278964 0.0922722 1 -1761.40220817 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.86D-14 1.00D-09 XBig12= 1.17D+02 4.24D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.86D-14 1.00D-09 XBig12= 1.74D+01 8.43D-01. 99 vectors produced by pass 2 Test12= 5.86D-14 1.00D-09 XBig12= 5.24D-01 1.36D-01. 99 vectors produced by pass 3 Test12= 5.86D-14 1.00D-09 XBig12= 1.34D-02 1.32D-02. 99 vectors produced by pass 4 Test12= 5.86D-14 1.00D-09 XBig12= 2.03D-04 1.12D-03. 99 vectors produced by pass 5 Test12= 5.86D-14 1.00D-09 XBig12= 1.76D-06 1.01D-04. 99 vectors produced by pass 6 Test12= 5.86D-14 1.00D-09 XBig12= 1.39D-08 6.81D-06. 88 vectors produced by pass 7 Test12= 5.86D-14 1.00D-09 XBig12= 1.10D-10 6.28D-07. 13 vectors produced by pass 8 Test12= 5.86D-14 1.00D-09 XBig12= 8.29D-13 6.65D-08. 3 vectors produced by pass 9 Test12= 5.86D-14 1.00D-09 XBig12= 5.30D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 797 with 102 vectors. Isotropic polarizability for W= 0.000000 235.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.377645 -0.359468 -0.354025 -0.351777 -0.345364 -0.039073 0.019587 0.027602 0.032673 0.037099 2.114114 1.755517 2.009052 1.710309 2.002835 1.333736 1.717268 0.829420 1.830375 1.171760 1.756318839210D+03 PT392026.800S Wed Mar 3 15:53:22 2021 -24.85899 -24.85655 -24.85496 -24.85361 -24.84866 -14.55182 -14.51312 -14.47944 -10.42964 -10.42424 -10.42358 -10.42137 -10.42039 -10.42018 -10.41597 -10.41505 -10.41242 -10.41143 -10.36125 -10.34874 -10.33068 -10.32221 -10.31536 -6.90264 -1.39730 -1.38946 -1.38746 -1.38215 -1.37952 -1.37401 -1.37228 -1.37034 -1.36487 -1.36181 -1.23394 -1.04912 -1.02673 -1.01844 -0.93395 -0.91141 -0.90141 -0.89975 -0.89330 -0.85731 -0.79917 -0.78323 -0.78163 -0.77427 -0.75417 -0.71754 -0.71359 -0.70855 -0.70638 -0.70131 -0.69542 -0.68646 -0.66008 -0.65925 -0.65325 -0.65244 -0.64744 -0.64181 -0.63461 -0.62931 -0.62288 -0.61318 -0.60954 -0.60884 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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|25 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|26 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|27 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|28 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|29 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|30 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|31 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|32 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|33 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 1.10444 0.88454 0.18759 0.24075 0.20998 0.76551 0.45680 0.53455 0.47893 0.44348 0.25744 0.18812 0.19170 0.34965 0.07358 0.26540 0.04014 0.01505 0.01287 0.02310 0.01520 0.01163 0.26861 0.47637 0.01177 -0.05981 0.00602 0.00824 0.01122 1.10440 0.88462 0.20274 0.22942 0.20682 0.75438 0.49901 0.52502 0.49618 0.47969 0.33855 0.21390 0.19873 -0.28435 0.13248 0.44130 0.07145 0.01761 0.01405 0.01692 0.01249 0.01210 1.09540 0.89595 0.27594 0.25373 0.25925 0.87043 0.62740 0.59097 0.59721 0.61641 0.45517 0.32102 0.33648 -0.25620 -0.06313 -0.05998 -0.08636 0.01145 0.00694 0.01417 0.00954 0.00914 1.09597 0.89538 0.24930 0.20894 0.27276 0.93781 0.56821 0.50401 0.61489 0.81260 0.37096 0.13543 0.32234 -0.37473 0.03442 0.02681 0.07731 0.00896 0.00785 0.02046 0.01001 0.01217 1.09582 0.89544 0.21234 0.28658 0.24791 0.91817 0.50132 0.63442 0.56930 0.79512 0.32724 0.34501 0.30312 0.10545 -0.04259 -0.08847 -0.04621 0.01063 0.00555 0.01119 0.01027 0.01140 1.13271 0.85362 0.11199 0.20621 0.14392 0.67187 0.24966 0.42944 0.31411 0.34366 0.04868 -0.00756 -0.01771 -0.28607 -0.10333 -0.00882 -0.01313 0.02066 0.01663 0.03228 0.02709 0.02186 1.10433 0.88494 0.22167 0.18450 0.23361 0.74009 0.53075 0.46025 0.55245 0.48332 0.30559 0.15474 0.34504 0.09186 0.00926 -0.00096 0.00290 0.01330 0.00621 0.00799 0.01467 0.01581 0.26977 0.46960 0.02321 -0.00078 0.00459 0.00362 0.01379 0.27064 0.47402 0.01723 -0.00848 0.01249 0.00324 0.00613 0.27059 0.47976 0.03867 -0.00349 0.00679 0.00889 0.00655 1.10428 0.88468 0.22537 0.23687 0.18583 0.74249 0.51463 0.55169 0.46714 0.45033 0.17182 0.16893 0.40507 -0.86784 -0.51882 -0.46993 -0.14054 0.00478 0.01172 0.00613 0.01212 0.01662 1.10458 0.88470 0.19356 0.22880 0.19338 0.75927 0.47023 0.51904 0.48573 0.39993 0.03046 0.14405 0.32060 0.06715 -0.00457 0.31656 0.18434 0.01044 0.02588 0.01657 0.04656 0.03923 1.10457 0.88470 0.19219 0.22580 0.19832 0.75831 0.46705 0.51395 0.49307 0.41303 0.03813 0.14009 0.34210 0.17223 -0.07877 0.82225 -0.01208 0.00999 0.02438 0.01663 0.04614 0.03988 1.10445 0.88481 0.19009 0.22939 0.20755 0.75439 0.46313 0.52168 0.51825 0.34341 -0.04598 0.12049 0.33887 0.04109 0.11968 0.14039 0.09441 0.00976 0.02595 0.01576 0.04181 0.04034 1.07786 0.91677 0.34609 0.41000 0.41927 1.08383 0.71405 0.81151 0.82568 0.91005 0.46937 0.59670 0.61906 -0.05986 -0.01197 -0.02714 -0.01535 0.00077 0.00119 0.00033 0.00152 0.00187 1.10444 0.88482 0.19043 0.23045 0.20652 0.75398 0.46355 0.52370 0.51629 0.34414 -0.05009 0.12180 0.33659 0.16628 0.13881 0.27038 -0.00559 0.01038 0.02611 0.01577 0.04145 0.04002 1.07786 0.91677 0.34632 0.40649 0.42267 1.08322 0.71435 0.80556 0.83004 0.91137 0.47182 0.59443 0.62967 -0.06958 -0.01497 -0.03138 -0.01902 0.00077 0.00105 0.00030 0.00148 0.00195 1.10450 0.88479 0.25137 0.17532 0.19611 0.76035 0.55588 0.44349 0.49692 0.35701 0.17818 -0.04831 0.31676 -0.55992 0.17892 -0.00529 0.01202 0.01110 0.01634 0.02810 0.03810 0.04288 1.07787 0.91679 0.34673 0.40381 0.42414 1.08519 0.71509 0.80383 0.83386 0.90332 0.47198 0.57654 0.62165 0.01373 -0.01230 -0.01341 -0.00676 0.00081 0.00108 0.00035 0.00149 0.00210 1.07787 0.91679 0.34677 0.40587 0.42206 1.08504 0.71513 0.80691 0.83054 0.90402 0.47260 0.58100 0.61798 0.01233 -0.01203 -0.01422 -0.00747 0.00079 0.00116 0.00037 0.00148 0.00201 1.07787 0.91680 0.43326 0.32497 0.41633 1.08609 0.84969 0.68145 0.82187 0.89929 0.62882 0.42726 0.60758 0.02139 -0.01275 -0.00952 -0.00529 0.00079 0.00008 0.00167 0.00226 0.00113 1.10430 0.88469 0.20802 0.20809 0.23051 0.74217 0.50252 0.49038 0.53725 0.46317 0.31143 0.26489 0.19681 -0.67164 -0.37992 -0.20857 -0.41045 0.01117 0.00893 0.01215 0.00989 0.00919 1.10458 0.88471 0.18783 0.17997 0.24810 0.75917 0.46855 0.45631 0.54935 0.40317 0.19119 0.12209 0.19398 0.08209 0.33532 0.07289 0.10574 0.02669 0.02726 0.02918 0.02874 0.02585 1.10458 0.88471 0.22448 0.20822 0.18309 0.75840 0.52281 0.49845 0.45290 0.40442 0.28428 0.19274 0.04145 0.26086 0.05277 0.15468 0.40315 0.03448 0.03173 0.03812 0.01944 0.01398 1.10445 0.88482 0.22634 0.21212 0.18878 0.75462 0.53225 0.50821 0.46288 0.34596 0.26410 0.18749 -0.04098 0.06838 0.21303 0.07901 0.01561 0.03781 0.03056 0.03325 0.01758 0.01500 1.07786 0.91677 0.38163 0.36363 0.43007 1.08368 0.76754 0.73999 0.84260 0.91100 0.54657 0.51044 0.63312 -0.07099 -0.01643 -0.01560 -0.03945 0.00079 0.00053 0.00073 0.00132 0.00226 1.10445 0.88481 0.19538 0.18713 0.24467 0.75428 0.48513 0.47156 0.54598 0.34850 0.14105 0.07776 0.19725 0.08036 0.02799 0.04692 0.31270 0.02402 0.02480 0.02941 0.03041 0.02514 1.07786 0.91677 0.42652 0.40045 0.34835 1.08401 0.83729 0.79721 0.71664 0.90833 0.62686 0.57828 0.47955 -0.05046 -0.02283 -0.02069 -0.01506 0.00184 0.00099 0.00205 0.00041 0.00033 1.10450 0.88479 0.19865 0.22385 0.20035 0.76092 0.48966 0.52475 0.48191 0.34847 0.17337 0.22965 0.03787 -0.47477 0.04241 0.06803 0.07472 0.03643 0.03112 0.02999 0.02148 0.01798 1.07787 0.91679 0.42778 0.40194 0.34486 1.08530 0.84023 0.80019 0.71227 0.90392 0.62469 0.57649 0.46704 0.01319 -0.00963 -0.00895 -0.01496 0.00201 0.00102 0.00212 0.00039 0.00033 1.07787 0.91679 0.38044 0.36350 0.43068 1.08530 0.76675 0.74054 0.84539 0.90348 0.53661 0.50555 0.62692 0.01491 -0.00869 -0.01165 -0.01244 0.00081 0.00055 0.00072 0.00140 0.00237 1.07787 0.91680 0.39034 0.42076 0.36336 1.08633 0.78234 0.82972 0.74107 0.89907 0.55309 0.60923 0.49810 0.02008 -0.00819 -0.00938 -0.01084 0.00144 0.00215 0.00112 0.00065 0.00062 Mulliken charges: 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 C H C N N N B C H H H C C C C F C F C F F F C C C C F C F C F F F -0.750470 0.277589 -0.567542 0.219070 0.188133 -0.109017 0.812226 -0.362333 0.216204 0.224737 0.192244 1.836625 -0.436481 -0.811980 -0.159725 -0.091588 -0.330228 -0.081160 0.565380 -0.167888 -0.167000 -0.171049 1.475010 -0.482740 -0.769717 -0.141279 -0.068081 -0.239713 -0.094691 0.493868 -0.164908 -0.167779 -0.165718 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C N N N B C C C C C F C F C F F F C C C C F C F C F F F -0.472881 -0.567542 0.219070 0.188133 -0.109017 0.812226 0.270852 1.836625 -0.436481 -0.811980 -0.159725 -0.091588 -0.330228 -0.081160 0.565380 -0.167888 -0.167000 -0.171049 1.475010 -0.482740 -0.769717 -0.141279 -0.068081 -0.239713 -0.094691 0.493868 -0.164908 -0.167779 -0.165718 0.00000 220.235 0.629 274.105 46.522 3.842 212.056 226.487 10.433 252.749 27.934 1.987 210.250 -5.2113 -3.5921 -0.0004 0.0008 0.0012 1.7819 17.6154 20.9277 25.6867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 17.5554 20.7785 25.6421 34.3940 44.8675 51.5156 66.7396 103.5688 112.2372 131.2261 134.2298 136.6454 144.9899 169.7593 173.1399 195.4802 219.2349 236.8826 240.5693 270.7769 280.9478 281.0751 283.5074 284.7247 315.9947 317.2025 344.6403 355.5228 373.3572 399.0828 407.3054 410.2164 412.1391 450.5625 451.5657 489.4164 500.2738 563.0035 585.3428 587.4621 645.0666 648.3473 667.2599 683.6357 685.1646 689.2604 700.4456 727.6322 734.7020 744.4482 757.7065 804.3623 812.3827 875.1819 949.7604 999.8784 1000.8666 1028.3960 1031.0979 1081.9312 1098.2181 1134.6376 1153.5176 1161.4863 1162.2809 1181.1479 1210.2122 1277.8551 1306.1649 1307.9712 1311.2528 1330.5492 1341.9598 1427.2656 1434.1416 1443.4054 1459.9567 1483.7091 1494.7648 1520.8313 1525.9472 1549.6663 1564.5244 1565.8140 1576.5792 1682.3341 1684.3852 1707.6509 1710.3120 3081.8898 3169.7669 3191.2901 3292.8626 10.9695 16.2515 14.9412 9.3601 5.7058 1.0257 8.2418 12.9278 15.0661 17.6699 16.0610 10.1894 6.5071 16.6860 17.1800 9.4032 9.0755 9.1233 10.4888 5.8509 18.4368 17.3849 17.9345 18.4065 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